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Hire Dr. Khurshid A.

Pakistan

USD 40 /hr

Freelance Science writer and editor (Chemical Sciences) with 20+ years of experience in Computational Chemistry

Profile Summary

Scientific editor, writer and consultant with a PhD in Chemistry with 20+ years of experience in scientific writing, copy-editing, proofreading and reviewing academic and technical publications (Research articles, Conference papers, Grant Applications, Thesis supervision) with special emphasis to scientific formatting styles. Beside writing and editing, I also provide technical consultancy in Computational Chemistry I am among top 2% Scientist for the last three years. I have published 515 research articles in well reputed international scientific journals with cumulative impact factor of more than 2000. Citations of my work are 13500 with h-index and i10 index of 61 and 315, respectively. I have supervised 13 PhD students and over 60 MS/MPhil students. I am a regular reviewer of over 100 international peer reviewed scientific journals

Subject Matter Expertise

• ☆ Catalysis
• ☆ Mathematical Chemistry
• ☆ Coordination Compounds
• ☆ Inorganic Chemistry
• ☆ Molecular Engineering
• ☆ Physical Chemistry
• ☆ Molecular Modeling
• ☆ Molecular Docking
• ☆ Chemoinformatics
• ☆ Polymer Chemistry
• ☆ Analytical Chemistry
• ☆ Separation & Purification
• ☆ Spectroscopy
• ☆ Atomic Absorption Spectroscopy
• ☆ Atomic Emission Spectroscopy
• ☆ UV Spectroscopy
• ☆ Fluorescence Spectroscopy
• ☆ IR Spectroscopy
• ☆ Raman Spectroscopy
• ☆ NMR Spectroscopy
• ☆ Mass Spectrometry
• ☆ Liquid Chromatography/HPLC
• ☆ Thermal Analysis
• ☆ Gas Chromatography
• ☆ Electrochemistry
• ☆ Solid State Sciences
• ☆ Solid-State Chemistry
• ☆ Green Chemistry
• ☆ Organometallic Chemistry
• ☆ Photochemistry
• ☆ Quantum Chemistry
• ☆ Theoretical Chemistry
• ☆ Organic Chemistry
• ☆ Retrosynthesis
• ☆ Computational Chemistry
• ☆ Mechanochemistry
• ☆ Physical Organic Chemistry
• ☆ Data Analysis
• ☆ Computer Simulation/Computational Modeling
• ☆ Machine Learning
• ☆ Neural Networks
• ☆ Applied Chemistry
• ☆ Science Education
• ☆ Ethics Education
• ☆ Python

Services

• Writing

Writing Technical Writing, Copywriting, General Proofreading & Editing, Translation

Work Experience

Eminent Visiting Professor

University of Brunei Darussalam

January 2024 - Present

Professor

COMSATS University Islamabad, Abbottabad Campus

May 2023 - Present

Associate Professor

COMSATS University Islamabad, Abbottabad Campus

April 2018 - May 2023

ASSISTANT PROFESSOR

COMSATS University Islamabad, Abbottabad Campus

October 2010 - April 2018

ASSISTANT PROFESSOR

King Faisal University

September 2013 - August 2015

Post doctorial Fellow

Queens University

January 2009 - October 2010

Teaching Assistant

University of Victoria

January 2005 - December 2008

Education

PhD

University of Victoria, Canada

January 2005 - December 2008

MSc

University of Punjab, Lahore

September 1999 - December 2001

BSc

University of the Punjab

September 1997 - August 1999

Certifications

• Certified Occupational Health and Safety

  University of Victoria

  January 2005 - Present

Publications

JOURNAL ARTICLE

Khurshid Ayub, Areeg Sajjad, Sehrish Sarfaraz (2024). Chiral Discrimination of Amino Acids by Using a Twisted Carbon Nanobelt: A DFT Study . ACS Applied Nano Materials.

Khurshid Ayub, Satenik Mkrtchyan, Vishal B. Purohit, Oleksandr Shalimov, Jiří Zapletal, Sehrish Sarfaraz, Juraj Filo, Mika Sillanpää, Marek Skoršepa, Viktor O. Iaroshenko (2024). Mechanochemical Synthesis of Trifluoromethyl Arenes: Nanocellulose-Supported Deaminative Trifluoromethylation of Aromatic Amines . ACS Sustainable Chemistry & Engineering.

Khurshid Ayub, Ghulam Fareed, Riaz Hussain, Muhammad Durair Sajjad Haider, Noureen Kanwal, Ajaz Hussain, Muhammad Imran, Mohammed A. Assiri (2024). Theoretical insights into metal-free oligothiophene-centered dye with A–D–A framework via end group modification for DSSCs . Optical and Quantum Electronics.

Khurshid Ayub, Atazaz Ahsin, Iqra Ejaz, Sehrish Sarfaraz, Haitao Ma (2024). Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response . ACS Omega.

Khurshid Ayub, Misbah Asif, Naveen Kosar, Hasnain Sajid, Sana Qureshi, Mazhar Amjad Gilani, Muhammad Arshad, Muhammad Imran, Malai Haniti S. A. Hamid, Imene Bayach, et al. (2024). Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study . ACS Omega.

Khurshid Ayub, Sehrish Sarfaraz, Muhammad Yar (2024). The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction: DFT insights . International Journal of Hydrogen Energy.

Khurshid Ayub, Maria Younas, Muhammad Yar, Hamad AlMohamadi, Tariq Mahmood, Asim Laeeq Khan, Muhammad Yasin, Mazhar Amjad Gilani (2024). A rational design of covalent organic framework supported single atom catalysts for hydrogen evolution reaction: A DFT study . International Journal of Hydrogen Energy.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad (2024). The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction: DFT insights . International Journal of Hydrogen Energy.

Ayub, Khurshid, Bano, Rehana, Nawaz, Nadia, Arshad, Muhammad, Rauf, Abdul, Mahmood, Tariq, Alshareef, Rayed S., Yasin, Muhammad, Nawaz, R., Gilani, Mazhar Amjad (2024). Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses . Optical and Quantum Electronics.

Ayub, Khurshid, Kosar, Naveen, Shahnaz, Koudjina, Simplice, Gilani, Mazhar Amjad, Imran, Muhammad, Mahmood, Tariq (2024). Mechanistic enhanced cell voltage based on halides doped metal oxide fullerenes for use in Li-ion batteries: Insights from DFT intuition . Diamond and Related Materials.

Khurshid Ayub, Satenik Mkrtchyan, Michał Jakubczyk, Sehrish Sarfaraz, Viktor O. Iaroshenko (2024). Ru-catalyzed activation of free phenols in a one-step Suzuki–Miyaura cross-coupling under mechanochemical conditions . Chemical Science.

Ayub, Khurshid, Ejaz, Iqra, Ahsan, Faiza, Asif, Misbah (2024). Polaronic state of conducting oligomer as a new approach to design non-lieaner optical materials: A case study of oligofurans . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Ayub, Khurshid, Khalil, Khalida, Shahnaz, Ludwig, Ralf, Tighezza, Ammar M., Mahmood, Tariq, Gilani, Mazhar Amjad (2024). Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes . Physical Chemistry Chemical Physics.

Ayub, Khurshid, Asif, Misbah, Kosar, Naveen, Sajid, Hasnain, Qureshi, Sana, Gilani, Mazhar Amjad, Arshad, Muhammad, Imran, Muhammad, Hamid, Malai Haniti S. A., Bayach, Imene, et al. (2024). Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study . ACS Omega.

Ayub, Khurshid, Younas, Maria, Yar, Muhammad, Almohamadi, Hamad, Mahmood, Tariq, Khan, Asim Laeeq, Yasin, Muhammad, Gilani, Mazhar Amjad (2024). A rational design of covalent organic framework supported single atom catalysts for hydrogen evolution reaction: A DFT study . International Journal of Hydrogen Energy.

Ayub, Khurshid, Kosar, Naveen, Kanwal, Saba, Sajid, Hasnain, Gilani, Mazhar Amjad, Ibrahim, Khalid Elfaki, Gatasheh, Mansour K., Mary, Y. Sheena, Mahmood, Tariq (2024). Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Asif, Misbah, Qureshi, Sana, Sajid, Hasnain, Kosar, Naveen, Gilani, Mazhar Amjad, Arshad, Muhammad, Azeem, Muhammad, Shahid, Muhammad Akbar, Farooq, Umar, et al. (2024). Sensing Performance of Heptazine-Based C₃N₄ Quantum Dot Toward Highly Toxic Environmental Pollutants, Amides, and Acetyl Derivatives . Journal of Inorganic and Organometallic Polymers and Materials.

Ayub, Khurshid, Naseem, Nisa, Tariq, Farwa, Malik, Yumna, Zahid, Waqar Ali, Abd El-Fattah, Ahmed, Iqbal, Javed (2024). Sensing ability of carbon nitride (C6N8) for the detection of carbon monoxide (CO) and carbon dioxide (CO2) . Sensors and Actuators A: Physical.

Ayub, Khurshid, Ul Ain, Qurat, Hashmi, Muhammad Ali, Ayub, Amna, Lakhani, Ahmed (2024). Theoretical investigation of the CO oxidation mechanism over Mn-corrole as a Single Atom Catalyst . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Ashiq, Mehreen, Shehzad, Rao Aqil, Iqbal, Javed (2024). Sensing applications of graphitic carbon nitride (g-C3N4) for sensing SO2 and SO3-A DFT study . Physica B: Condensed Matter.

Ayub, Khurshid, Allangawi, Abdulrahman, Gilani, Mazhar Amjad, Imran, Muhammad, Mahmood, Tariq (2024). Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic system . International Journal of Hydrogen Energy.

Khurshid Ayub, Khalida Khalil, Shahnaz, Ralf Ludwig, Ammar M. Tighezza, Tariq Mahmood, Mazhar Amjad Gilani (2024). Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes . Physical Chemistry Chemical Physics.

Khurshid Ayub, Areeg Sajjad, Sehrish Sarfaraz, Annum Ahsan, Imene Bayach, Malai Haniti S. A. Hamid, Nadeem S. Sheikh (2023). Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response . ACS Omega.

Khurshid Ayub, Ali Raza Ayub, Gulzaib Basharat, Salba Arshad, Sidra Nazir, Hira Hamid, Saher Mubeen Arshed, Muhammad Nauman Zahid, Javed Iqbal (2023). A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug . Journal of Molecular Graphics and Modelling.

Khurshid Ayub, Abdulrahman Allangawi, Naveen Kosar, Mazhar Amjad Gilani, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid, Muhammad Imran, Nadeem S. Sheikh, Tariq Mahmood (2023). Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction . ACS Omega.

Khurshid Ayub, Taghrid S. AlOmar, Abdur Rauf, Umer Rashid, Sehrish Sarfaraz, Fahad Hussain, Najla Almasoud, Abdulaziz S. AlOmar, Gauhar Rehman, Zubair Ahmad, et al. (2023). Molecular docking, DFT studies, and anti-inflammatory evaluation of peshawaraquinone isolated from Fernandoa adenophylla . Journal of Biomolecular Structure and Dynamics.

Khurshid Ayub, Iqra Ejaz, Sehrish Sarfaraz (2023). Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons . ACS Applied Electronic Materials.

Khurshid Ayub, Satenik Mkrtchyan, Vishal B. Purohit, Sehrish Sarfaraz, Muhammad Yar, Viktor O. Iaroshenko (2023). Metal-Free Supramolecular Reduction of Nitro Compounds into the Cucurbit[7]uril Cavity: Testing the Enabling Technique in Aqueous Media . ACS Sustainable Chemistry & Engineering.

Khurshid Ayub, Imene Bayach, Nadiah Almutlaq, Mohammed A. Alkhalifah, Misbah Asif, Nadeem S. Sheikh (2023). Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene–Vinylheptafulvene Pair of Photochromes . ACS Omega.

Khurshid Ayub, Maria Asghar, Ahmed Lakhani, Misbah Asif, Nadeem S. Sheikh, Muhammad Ali Hashmi, Ralf Ludwig, Hassan H. Hammud (2023). Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages . The Journal of Physical Chemistry A.

Khurshid Ayub, Qing-Dong Zhou, Guo-Fei Hu, Sehrish Sarfaraz, Beibei Xiao, Kanglei Liu, Xiaodong Yin, Nan Wang (2023). Internal B ← O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes . Inorganic Chemistry.

Khurshid Ayub, Sehrish Sarfaraz, Muhammad Yar, Nadeem S. Sheikh, Imene Bayach (2023). Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction . ACS Omega.

Khurshid Ayub, Faiza Ahsan, Muhammad Yar, Adnan Gulzar (2023). Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study . Journal of Nanostructure in Chemistry.

Khurshid Ayub, Saleh S. Alarfaji, Doua Fatima, Bakhat Ali, Abdul Sattar, Riaz Hussain (2023). Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices . ACS Omega.

Ayub, Khurshid, Rafique, Naima, Fatima, Hillia, Ans, Muhammad, Iqbal, Javed (2023). Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study . Journal of Computational Biophysics and Chemistry.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad, Hussain, Riaz (2023). Adsorption and dissociation of H-2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study . International Journal of Hydrogen Energy.

Ayub, Khurshid, Ahsan, Faiza, Yar, Muhammad, Gulzar, Adnan (2023). Therapeutic potential of C₂N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study . Journal of Nanostructure in Chemistry.

Ayub, Khurshid, Yaqoob, Junaid, Tabasssum, Sobia, Mahmood, Tariq, Khan, Asim Laeeq, Yasin, Muhammad, Nawaz, R., Gilani, Mazhar Amjad (2023). A Rational Design of Alkali Metal-Doped Germanium Carbide Nanoclusters for High Nonlinear Optical Response and Ultraviolet Transparency . JOM: The Journal of the Minerals, Metals, and Materials Society.

Ayub, Khurshid, Zahid, Muhammad Nauman, Asif, Misbah, Sajid, Hasnain, Kosar, Naveen, Shahid, Muhammad Akbar, Allangawi, Abdulrahman, Azeem, Muhammad, Mahmood, Tariq (2023). Therapeutic efficiency of B₃O₃quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug . Computational and Theoretical Chemistry.

Ayub, Khurshid, Rasool, Alvina, Zahid, Saba, Elmushyakhi, Abraham, Ans, Muhammad, Shawky, Ahmed M., Iqbal, Javed (2023). Theoretical study of [3<SUP>6</SUP>]adamanzane (3<SUP>6</SUP>Adz) based alkalides with remarkable non-linear optical properties . Physica Scripta.

Ayub, Khurshid, Ahsan, Annum, Sarfaraz, Sehrish, Fayyaz, Faiza, Asghar, Maria (2023). Theoretical study of 3<SUP>6</SUP>Adz based alkaline earthides M<SUP>+</SUP>(3<SUP>6</SUP>Adz)M<SUP>-</SUP> (M<SUP>+</SUP> = Li & Na; M<SUP>-</SUP> = Be, Mg & Ca) with remarkable nonlinear optical response . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Ahsan, Faiza (2023). Transition metalides based on facially polarized all-<i>cis</i>-1,2,3,4,5,6-hexafluorocyclohexane - a new class of high performance second order nonlinear optical materials . Physical Chemistry Chemical Physics.

Ayub, Khurshid, Ayub, Amna, Ans, Muhammad, Gul, Sehrish, Shawky, Ahmed M., Iqbal, Javed, Hashmi, Muhammad Ali, Lakhani, Ahmed (2023). Toward High-Performance Quinoxaline Based Non-fullerene Small Molecule Acceptors for Organic Solar Cells . Electronic Materials Letters.

Ayub, Khurshid, Ejaz, Iqra, Sarfaraz, Sehrish (2023). Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons . ACS Applied Electronic Materials.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad, Sheikh, Nadeem S., Bayach, Imene (2023). Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction . ACS Omega.

Ayub, Khurshid, Mkrtchyan, Satenik, Purohit, Vishal B., Sarfaraz, Sehrish, Yar, Muhammad, Iaroshenko, Viktor O. (2023). Metal-Free Supramolecular Reduction of Nitro Compounds into the Cucurbit[7]uril Cavity: Testing the Enabling Technique in Aqueous Media . ACS Sustainable Chemistry & Engineering.

Ayub, Khurshid, Zhou, Qing-Dong, Hu, Guo-Fei, Sarfaraz, Sehrish, Xiao, Beibei, Liu, Kanglei, Yin, Xiaodong, Wang, Nan (2023). Internal B ? O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes . Inorganic Chemistry.

Ayub, Khurshid, Asghar, Maria, Lakhani, Ahmed, Asif, Misbah, Sheikh, Nadeem S., Hashmi, Muhammad Ali, Ludwig, Ralf, Hammud, Hassan H. (2023). Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages . The Journal of Physical Chemistry A.

Ayub, Khurshid, Allangawi, Abdulrahman, Kosar, Naveen, Gilani, Mazhar Amjad, Arfan, Nur Hazimah Binti Zainal, Hamid, Malai Haniti Sheikh Abdul, Imran, Muhammad, Sheikh, Nadeem S., Mahmood, Tariq (2023). Decorating Mg₁₂O₁₂ Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction . ACS Omega.

Ayub, Khurshid, AlOmar, Taghrid S., Rauf, Abdur, Rashid, Umer, Sarfaraz, Sehrish, Hussain, Fahad, Almasoud, Najla, AlOmar, Abdulaziz S., Rehman, Gauhar, Ahmad, Zubair, et al. (2023). Molecular docking, DFT studies, and anti-inflammatory evaluation of peshawaraquinone isolated from Fernandoa adenophylla . Journal of Biomolecular Structure and Dynamics.

Ayub, Khurshid, Ayub, Ali Raza, Basharat, Gulzaib, Arshad, Salba, Nazir, Sidra, Hamid, Hira, Arshed, Saher Mubeen, Zahid, Muhammad Nauman, Iqbal, Javed (2023). A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Sajjad, Areeg, Sarfaraz, Sehrish, Ahsan, Annum, Bayach, Imene, Hamid, Malai Haniti S. A., Sheikh, Nadeem S. (2023). Theoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response . ACS Omega.

Ayub, Khurshid, Bibi, Sania, Sarfaraz, Sehrish, Zaman, Muhammad Iqbal, Niaz, Abdul, Morgan, Jamie, Ans, Muhammad (2023). A sensitive voltammetric and density functional theory calculations analysis for the direct interaction of sulfide ion with the multiwalled carbon nanotube . Journal of Physics and Chemistry of Solids.

Ayub, Khurshid, Asif, Misbah, Sajid, Hasnain, Qureshi, Sana, Gilani, Mazhar Amjad, Mahmood, Tariq (2023). Boron-rich triphenylene COF based electrides having excellent nonlinear optical activity . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Allangawi, Abdulrahman, Jalal, Khadija Alsayed, Gilani, Mazhar Amjad, Mahmood, Tariq (2023). Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants . Computational and Theoretical Chemistry.

Ayub, Khurshid, Rasul, Ruqiya, Mahmood, Tariq, Joya, Khurram Saleem, Anwar, Farooq, Saari, Nazamid, Nawaz, R., Gilani, Mazhar Amjad (2023). Alkali metals doped cycloparaphenylene nanohoops: Promising nonlinear optical materials with enhanced performance . Heliyon.

Ayub, Khurshid, Iqbal, Muniba, Hussain, Ajaz, Hussain, Riaz, Yar, Muhammad, Rasool, Faiz, Imran, Muhammad, Assiri, Mohammed A., Sattar, Abdul (2023). Computer aided design and evaluation of benzothiadiazole based non-fullerene acceptors for organic solar cells applications . Solar Energy.

Ayub, Khurshid, Zahid, Waqar Ali, Akram, Waqas, Ahmad, Muhammad Fiaz, Iqbal, Javed (2023). Designing of dimethylfluorene-based hole transport materials for high-performance organic/perovskite solar cells . Solar Energy.

Ayub, Khurshid, Bano, Rehana, Mahmood, Tariq, Arshad, Muhammad, Sharif, Ahsan, Tabassum, Sobia, Gilani, Mazhar Amjad (2023). Diamondoid as potential nonlinear optical material by superalkali doping: A first principles study . Diamond and Related Materials.

Ayub, Khurshid, Rauf, Abdur, Alomar, Taghrid S., Sarfaraz, Sehrish, Hussain, Fahad, Rashid, Umer, Almasoud, Najla, Alomar, Abdulaziz S., Rehman, Gauhar, Ahmad, Zubair, et al. (2023). Density functional theory, molecular docking,<i> In</i><i> vitro</i> and<i> In</i><i> vivo</i> anti-inflammatory investigation of lapachol isolated from Fernandoa adenophylla . Heliyon.

Ayub, Khurshid, Sajid, Hasnain, Gilani, Mazhar Amjad, Mahmood, Tariq (2023). Donor-pi-Acceptor N-Methyl-4,5-Diazacarbazole Based Ultra-High Performance Organic Solar Cells: A Density Functional Theory Study . Energy Technology.

Ayub, Khurshid, Al-Faiyz, Yasair S. S., Sarfaraz, Sehrish, Yar, Muhammad, Munsif, Sajida, Khan, Adnan Ali, Amin, Bin, Sheikh, Nadeem S. (2023). Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach . Nanomaterials.

Ayub, Khurshid, Allangawi, Abdulrahman, Mahmood, Tariq, Gilani, Mazhar Amjad (2023). Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER) . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Ahsan, Annum, Fayyaz, Faiza, Sarfaraz, Sehrish, Hamid, Malai Haniti S. A., Keasberry, Natasha A., Sheikh, Nadeem S. (2023). A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides . Heliyon.

Ayub, Khurshid, Sohaib, Muhammad, Sajid, Hasnain, Sarfaraz, Sehrish, Hamid, Malai Haniti Sheikh Abdul, Gilani, Mazhar Amjad, Ans, Muhammad, Mahmood, Tariq, Muhammad, Shabbir, Alkhalifah, Mohammed A., et al. (2023). Enhanced nonlinear optical response of alkalides based on stacked Janus all-<i>cis</i>-1,2,3,4,5,6-hexafluorocyclohexane . Heliyon.

Ayub, Khurshid, Kosar, Naveen, Wajid, Sunaina, Mahmood, Tariq (2023). Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications . Optik - International Journal for Light and Electron Optics.

Ayub, Khurshid, Hameed, Qudsia Sehar, Katubi, Khadijah Mohammedsaleh, Shehzad, Rao Aqil, Alsaiari, Norah Salem, Iqbal, Javed, Al-Buriahi, M. S. (2023). Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials . Structural Chemistry.

Ayub, Khurshid, Rafique, Amina, Muhammad, Shabbir, Iqbal, Javed, Al-Sehemi, Abdullah G., Alshahrani, Mohammad Y., Gilani, Mazhar Amjad (2023). Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis . Journal of Molecular Liquids.

Ayub, Khurshid, Rafique, Amina, Maqbool, Hadia, Shehzad, Rao Aqil, Bhatti, Ijaz Ahmad, Elmushyakhi, Abraham, Shawky, Ahmed M., Iqbal, Javed (2023). DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane . International Journal of Quantum Chemistry.

Ayub, Khurshid, Allangawi, Abdulrahman, Gilani, Mazhar Amjad, Mahmood, Tariq (2023). First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction . International Journal of Hydrogen Energy.

Ayub, Khurshid, Yaqoob, Junaid, Tabassum, Sobia, AlMohamadi, Hamad, Mahmood, Tariq, Khan, Asim Laeeq, Yasin, Muhammad, Gilani, Mazhar Amjad (2023). Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material . Physica Scripta.

Ayub, Khurshid, Rasool, Faiz, Hussain, Ajaz, Rizvi, Tania Shamim, Yar, Muhammad, Khalid, Muhammad, Al-Harrasi, Ahmed, Lateef, Mehreen, Iqbal, Sana (2023). Combined experimental and computational approach toward biological, physicochemical and quantum chemical aspects of substituted 1-[5-phenyl- 3-(2-trifluoromethyl-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone . Results in Chemistry.

Ayub, Khurshid, Tariq, Muhammad, Noor, Shehnaz, Sarfaraz, Sehrish, Muhammad, Shabbir (2023). Flavonoids as selective chemosensor for formic acid over ammonia; A DFT study . Materials Today Communications.

Ayub, Khurshid, Kosar, Naveen, Wajid, Sunaina, Gilani, Mazhar Amjad, Mahmood, Tariq (2023). First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes . Chemical Physics.

Ayub, Khurshid, Bayach, Imene, Ahsin, Atazaz, Majid, Safi Ullah, Rashid, Umer, Sheikh, Nadeem S. S. (2023). Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C₃O[C(CN)₂]₂M₃ (where M = Li, Na, and K) Clusters: A DFT Study . Molecules.

Ayub, Khurshid, Kosar, Naveen, Wajid, Sunaina, Gilani, Mazhar Amjad, Arfan, Nur Hazimah Binti Zainal, Hamid, Malai Haniti Sheikh Abdul, Imran, Muhammad, Sheikh, Nadeem S., Mahmood, Tariq (2023). Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides . Heliyon.

Ayub, Khurshid, Allangawi, Abdulrahman, Sajid, Hasnain, Gilani, Mazhar Amjad, Akhter, Mohammed Salim, Mahmood, Tariq (2023). High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective . Computational and Theoretical Chemistry.

Ayub, Khurshid, Hammud, Hassan H., Yar, Muhammad, Bayach, Imene (2023). Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study . Nanomaterials.

Ayub, Khurshid, Tariq, Muhammad, Jan, Safeer, Sarfaraz, Sehrish, Muhammad, Shabbir (2023). Intermolecular hydrogen bonding of alcohols with dinitrobenzene radical anion and dianion: A combined electrochemical and DFT study . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Aetizaz, Muhammad, Sarfaraz, Sehrish (2023). Interaction of imidazolium based ionic liquid electrolytes with carbon nitride electrodes in supercapacitors; a step forward for understanding electrode-electrolyte interaction . Journal of Molecular Liquids.

Ayub, Khurshid, Bayach, Imene, Sarfaraz, Sehrish, Sheikh, Nadeem S., Alamer, Kawther, Almutlaq, Nadiah (2023). Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts . Materials.

Ayub, Khurshid, Sarfaraz, Sehrish, Lakhani, Ahmed, Hussain, Riaz (2023). Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight . Journal of Computational Biophysics and Chemistry.

Ayub, Khurshid, Kosar, Naveen, Zari, Laraib, Gilani, Mazhar Amjad, Mahmood, Tariq (2023). Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective . Physica Scripta.

Ayub, Khurshid, Ayub, Ali Raza, Zeshan, Muhammad, Arshad, Salba, Shafiq, Saqib, Kamal, Muhammad Umair, Ghani, Naila, Abdelmohsen, Shaimaa A. M., Alanazi, Meznah M., Iqbal, Javed (2023). Density functional theory (DFT) study of non-linear optical properties of super salt doped boron nitride cage . Diamond and Related Materials.

Khurshid Ayub, Satenik Mkrtchyan, Mohanad Shkoor, Sehrish Sarfaraz, Viktor O. Iaroshenko (2023). Mechanochemical arylative detrifluoromethylation of trifluoromethylarenes . Organic & Biomolecular Chemistry.

Ayub, Khurshid, Mkrtchyan, Satenik, Shkoor, Mohanad, Sarfaraz, Sehrish, Iaroshenko, Viktor O. (2023). Mechanochemical arylative detrifluoromethylation of trifluoromethylarenes . Organic & Biomolecular Chemistry.

Ayub, Khurshid, Farooq, Sadia, Hussain, Ajaz, Yar, Muhammad, Tariq, Muhammad, Mahmood, Khalid, Hussain, Riaz, Rasool, Faiz, Imran, Muhammad, Assiri, Mohammed A. (2023). Nonlinear optical response of facially polarized all cis-1,3,5-trifluorocyclohexane doped with transition metals and calcium . Journal of Molecular Liquids.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad, Hussain, Ajaz, Lakhani, Ahmed, Gulzar, Adnan, Ans, Muhammad, Rashid, Umer, Hussain, Masroor, Muhammad, Shabbir, et al. (2023). Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study . ACS Omega.

Ayub, Khurshid, Ayub, Ali Raza, Zeshan, Muhammad, Khan, Maroof Ahmad, Kalsoom, Shehwas, Arshad, Salba, Ghani, Naila, Ateeb, Muhammad, Dad, Muhammad Umar, Alam, Mohammad Mahtab, et al. (2023). Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique . Journal of Inorganic and Organometallic Polymers and Materials.

Khurshid Ayub, Aqsa Nisar, Sobia Tabassum, Tariq Mahmood, Hamad AlMohamadi, Asim Laeeq Khan, Muhammad Yasin, R. Nawaz, Mazhar Amjad Gilani (2023). Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory . Physical Chemistry Chemical Physics.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad, Ashraf, Muhammad Umair (2023). Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction: Kinetic and thermodynamic aspects . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Nisar, Aqsa, Tabassum, Sobia, Mahmood, Tariq, AlMohamadi, Hamad, Khan, Asim Laeeq, Yasin, Muhammad, Nawaz, R., Gilani, Mazhar Amjad (2023). Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory . Physical Chemistry Chemical Physics.

Ayub, Khurshid, Ullah, Faizan, Gilani, Mazhar Amjad, Imran, Muhammad, Mahmood, Tariq (2023). Potential of first row transition metal decorated graphtriyne quantum dots as single atom catalysts towards hydrogen evolution reaction (HER) . Physica Scripta.

Ayub, Khurshid, Yousaf, Sabra, Akhtar, Talal, Almasoud, Najla, Rauf, Sana, Tariq, Muhammad, Yar, Muhammad, Alomar, Taghrid S., Asif, Hafiz Muhammad, El-Bahy, Zeinhom M. (2023). Porphyrin-Anhydride Co-Sensitization Strategy for Enhanced Photovoltaic Performance in DSSC: A Combined Experimental and Theoretical Approach . Polyhedron.

Ayub, Khurshid, Hameed, Shanza, Waqas, Muhammad, Zahid, Saba, Gul, Shehla, Shawky, Ahmed M., Alatawi, Naifa S., Shehzad, Rao Aqil, Bhatti, Ijaz Ahmed, Iqbal, Javed, et al. (2023). Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Allangawi, Abdulrahman, Shanaah, Haneen H., Mahmood, Tariq (2023). Investigation of the cyclo[12]carbon nanoring and respective analogues (Al6N6 and B6N6) as support for the single atom catalysis of the hydrogen evolution reaction . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Shehzad, Rao Aqil, Hussain, Riaz, Iqbal, Javed (2023). Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n=2-10) . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Sajjad, Areeg, Sarfaraz, Sehrish, Sheikh, Nadeem S., Hammud, Hassan H. (2023). Comparative analysis of interaction of ionic liquids with porous and non-porous electrode materials . Journal of Molecular Liquids.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad, Lakhani, Ahmed, Sheikh, Nadeem S., Bayach, Imene (2023). Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: A DFT study . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Mkrtchyan, Satenik, Purohit, Vishal B., Khutsishvili, Spartak, Nociarova, Jela, Yar, Muhammad, Mahmood, Tariq, Budzak, Simon, Skorsepa, Marek, Iaroshenko, Viktor O. (2023). Mechanochemical Defluorinative Acylation of ortho-Hydroxyarylenaminones by CF3-Compounds: Synthesis of 3-Acylchromones . Advanced Synthesis & Catalysis.

Ayub, Khurshid, Allangawi, Abdulrahman, Aljar, Mona A. Aziz, Abd El-Fattah, Ahmed, Mahmood, Tariq (2023). Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Kosar, Naveen, Kanwal, Saba, Hamid, Malai Haniti S. A., Gilani, Mazhar Amjad, Imran, Muhammad, Arshad, Muhammad, Alkhalifah, Mohammed A., Sheikh, Nadeem S., Mahmood, Tariq (2023). Role of Delocalization, Asymmetric Distribution of p-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes . Molecules.

Ayub, Khurshid, Shah, Ahmed Bilal, Sarfaraz, Sehrish, Yar, Muhammad, Sheikh, Nadeem S., Hammud, Hassan H. (2023). Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C2N Surface for Hydrogen Dissociation Reaction . Nanomaterials.

Ayub, Khurshid, Samreen, Hafiza Saba, Hussain, Ajaz, Yar, Muhammad, Alshammari, Mohammed Battah, Adeel, Muhammad, Tariq, Muhammad, Lateef, Mehreen, Bakht, Mohammed Afroz, Rasool, Faiz (2023). Photophysical and biological aspects of <i>α, β</i>-unsaturated ketones: Experimental and in silico approach . Journal of Biochemical and Molecular Toxicology.

Ayub, Khurshid, Kosar, Naveen, Sajid, Hasnain, Ahmed, Mohammad Z., Mahmood, Tariq (2023). Superalkalis fabricated Te-containing [8]circulenes as outstanding NLO materials; a DFT perspective . Computational and Theoretical Chemistry.

Ayub, Khurshid, Alramadhan, Safiah A., Hammud, Hassan H., Ali, Basem F., Ghabbour, Hazem A., Sarfaraz, Sehrish (2023). Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes . Crystals.

Ayub, Khurshid, Aetizaz, Muhammad, Ullah, Faizan, Sarfaraz, Sehrish, Mahmood, Tariq (2023). Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation . RSC Advances.

Ayub, Khurshid, Iqbal, Muniba, Hussain, Ajaz, Naz, Asma, Hussain, Riaz, Yar, Muhammad, Gilani, M. Rehan H. Shah, Imran, Muhammad, Assiri, Mohammed A. (2023). Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Ayub, Khurshid, Alkhalifah, Mohammed A., Sheikh, Nadeem S., Al-Faiyz, Yasair S. S., Bayach, Imene, Ludwig, Ralf (2023). Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials . Materials.

Ayub, Khurshid, Khan, Shoaib, Ullah, Hayat, Taha, Muhammad, Rahim, Fazal, Sarfraz, Maliha, Iqbal, Rashid, Iqbal, Naveed, Hussain, Rafaqat, Ali Shah, Syed Adnan, et al. (2023). Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer's Inhibitors . Molecules.

Ayub, Khurshid, Asif, Misbah, Sajid, Hasnain, Gilani, Mazhar Amjad, Anwar, Naeem, Mahmood, Tariq (2023). Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Arshad, Yasir, Asghar, Maria, Yar, Muhammad, Bibi, Tamseela (2023). Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study . Journal of Inorganic and Organometallic Polymers and Materials.

Ayub, Khurshid, Munsif, Sajida, Nur-e-Alam, Mohammad, Ahmed, Sarfaraz, Ahmad, Aftab, Ul-Haq, Zaheer (2023). Sensing Behavior of Pristine and TM-decorated Zn₁₂O₁₂ Nanocage Towards Toxic Formaldehyde, Phosgene and Thiophosgene Gases . Journal of Inorganic and Organometallic Polymers and Materials.

Ayub, Khurshid, Sohail, Uroosa, Ullah, Faizan, Arfan, Nur Hazimah Binti Zainal, Hamid, Malai Haniti Sheikh Abdul, Mahmood, Tariq, Sheikh, Nadeem S. (2023). Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation . Molecules.

Ayub, Khurshid, Munsif, Sajida, Nur-e-Alam, Mohammad, Ahmed, Sarfaraz, Ahmad, Aftab, Ul-Haq, Zaheer (2023). Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage . Computational and Theoretical Chemistry.

Khurshid Ayub, Faiza Ahsan (2023). Transition metalides based on facially polarized all-cis-1,2,3,4,5,6-hexafluorocyclohexane – a new class of high performance second order nonlinear optical materials . Physical Chemistry Chemical Physics.

Ayub, Khurshid, Kosar, Naveen, Noreen, Sana, Imran, Muhammad, Mahmood, Tariq (2023). Structural, Non-linear optical response and ultraviolet transparency of superalkalis (Li3O, Na3O, K3O)-doped bowel shape silicon carbide nanoclusters . Inorganic Chemistry Communications.

Ayub, Khurshid, Ahsin, Atazaz, Ali, Akhtar (2023). Transition metals based metalides TM-Janus-TM (where TM=Sc-Zn and Janus=F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear optical properties . Materials Science in Semiconductor Processing.

Khurshid Ayub, Muhammad Aetizaz, Faizan Ullah, Sehrish Sarfaraz, Tariq Mahmood (2023). Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation . RSC Advances.

Ayub, Khurshid, Iqbal, Sonia, Ahmed, Khursheed, Butt, Muhammad Hamid, Saqib, Ahmad Nauman Shah, Lakhani, Ahmed, Ayaz, Ch. Muhammad Fahim, Hashmi, Muhammad Ali (2023). Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study . Computational and Theoretical Chemistry.

Ayub, Khurshid, Mustafai, Aleena, Hussain, Ajaz, Yar, Muhammad, Hussain, Riaz, Imran, Muhammad, Assiri, Mohammed A. (2023). Triquinoxalinylene and benzoquinone based covalent organic framework as robust material for mitigation of environmental pollutants-A theoretical approach . Journal of Molecular Liquids.

Khurshid Ayub, Sajida Munsif (2022). Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions . Journal of Biomolecular Structure and Dynamics.

Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene–Vinylheptafulvene Photochrome Pair <head> <META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent"> </head> . ACS Omega.

Khurshid Ayub, Atazaz Ahsin (2022). Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study . Journal of Nanostructure in Chemistry.

Khurshid Ayub, Amna Ayub, Sehrish Gul, Muhammad Ali Hashmi, Ahmed Lakhani, Saleem Iqbal, Javed Iqbal (2022). Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study . Microporous and Mesoporous Materials.

Khurshid Ayub, Naveen Kosar, Mazhar Amjad Gilani, Shabbir Muhammad, Tariq Mahmood (2022). Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O2 Bond: A Key Step in Water Splitting Reactions . ACS Omega.

Khurshid Ayub, Uroosa Sohail, Faizan Ullah, Tariq Mahmood, Shabbir Muhammad (2022). Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation . ACS Omega.

Khurshid Ayub, Saim Riaz, Riaz Hussain, Muhammad Adnan, Muhammad Usman Khan, Shabbir Muhammad, Junaid Yaqoob, Muhammad Usman Alvi, Muhammad Khalid, Zobia Irshad(2022). Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells . ACS Omega. 7. (12). p. 10638--10648. American Chemical Society ({ACS})

Khurshid Ayub, Ayesha Ashraf, John M. Herbert, Shabbir Muhammad, Bilal Ahmad Farooqi, Umar Farooq, Muhammad Salman(2022). Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites . ACS Omega. American Chemical Society ({ACS})

Khurshid Ayub, Alvina Rasool, Saba Zahid, Muhammad Ans, Shabbir Muhammad, Javed Iqbal(2022). Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells . ACS Omega. American Chemical Society ({ACS})

Ayub, Khurshid, Ahsan, Annum, Sarfaraz, Sehrish, Gilani, Mazhar Amjad, Mahmood, Tariq, Ahmad, Zaheer (2022). Alkaline earthides based on 15-crown-5 ether with remarkable NLO response . The European Physical Journal Plus.

Naeem, J., Bano, R., Ayub, K., Mahmood, T., Tabassum, S., Arooj, A., Gilani, M.A.(2022). Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study . Journal of Science: Advanced Materials and Devices. 7. (3).

Ayub, Khurshid, Sajid, Hasnain, Khan, Sidra, Gilani, Mazhar Amjad, Mahmood, Tariq, Farooq, Umar, Akhter, Mohammed Salim (2022). Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia Hasnain . Journal of Molecular Modeling.

Rasool, A., Zahid, S., Ans, M., Muhammad, S., Ayub, K., Iqbal, J.(2022). Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells . ACS Omega. 7. (1). p. 844-862.

Ayub, Khurshid, Ullah, Hayat, Zada, Hussan, Khan, Fahad, Hayat, Shawkat, Rahim, Fazal, Hussain, Amjad, Manzoor, Amina, Wadood, Abdul, Rehman, Ashfaq Ur, et al. (2022). Benzimidazole bearing thiourea analogues: Synthesis, beta-glucuronidase inhibitory potential and their molecular docking study . Journal of Molecular Structure.

Ayub, Khurshid, Naeem, Javaria, Bano, Rehana, Mahmood, Tariq, Tabassum, Sobia, Arooj, Anam, Gilani, Mazhar Amjad (2022). Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study . Journal of Science: Advanced Materials and Devices.

Khan, S., Hussain, R., Sattar, A., Assiri, M.A., Imran, M., Hussain, A., Yawer, M.A., Hussain, R., Mehboob, M.Y., Sumrra, S.H., et al.(2022). Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications (Journal of Molecular Modeling, (2022), 28, 3, (67), 10.1007/s00894-022-05062-6) . Journal of Molecular Modeling. 28. (4).

Ayub, Khurshid, Mehboob, Muhammad Yasir, Hussain, Riaz, Younas, Faiza, Jamil, Saba, Iqbal, Malik Muhammad Asif, Sultana, Nargis, Janjua, Muhammad Ramzan Saeed Ashraf (2022). Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H-2 Adsorption: New Hydrogen Storage Materials . Journal of Cluster Science.

Ayub, Khurshid, Khan, Saira, Hussain, Riaz, Sattar, Abdul, Assiri, Mohammed A., Imran, Muhammad, Hussain, Ajaz, Yawer, Mirza Arfan, Hussain, Riaz, Mehboob, Muhammad Yasir, et al. (2022). Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications (vol 28, 67, 2022) . Journal of Molecular Modeling.

Sarfaraz, S., Yar, M., Ayub, K.(2022). Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants . Materials Science in Semiconductor Processing. 139.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad (2022). Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Nadeem, Emaan, Akram, Wisha, Shehzad, Rao Aqil, Iqbal, Javed, Alenad, Asma M., Taha, T. A. (2022). Alkaline earth metals doped C2N with enhanced non-linear optical properties . Optik - International Journal for Light and Electron Optics.

Ayub, Khurshid, Gul, Shehla, Bhatti, Ijaz Ahmed, Shawky, Ahmed M., Ans, Muhammad, Iqbal, Javed (2022). Alkali metal (Na and Li) doped C18 nanocluster with boosted electronic and nonlinear optical properties . Optik - International Journal for Light and Electron Optics.

Ayub, Khurshid, Kanwal, Noureen, Hussain, Riaz, Sattar, Abdul, Assiri, Mohammed A., Imran, Muhammad, Hussain, Ajaz, Yawer, Mirza Arfan, Hussain, Riaz, Mehboob, Muhammad Yasir, et al. (2022). DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell . Optical and Quantum Electronics.

Ayub, Khurshid, Ghani, Naila, Kosar, Naveen, Sadaf, Sana, Mahmood, Tariq, Khalid, Muhammad, Iqbal, Javed, Noor, Sadia (2022). DFT Study of the Possible Reaction Path for Radical Promoted Esterification Mechanism of Free Fatty Acids of Soapnut Oil for the Production of Biodiesel . Letters in Organic Chemistry.

Khurshid Ayub, Sehrish Sarfaraz, Muhammad Yar, Muhammad Ans, Mazhar Amjad Gilani, Ralf Ludwig, Muhammad Ali Hashmi, Masroor Hussain, Shabbir Muhammad(2022). Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor . RSC Advances. 12. (7). p. 3909--3923. Royal Society of Chemistry ({RSC})

Nadeem, E., Akram, W., Shehzad, R.A., Ayub, K., Iqbal, J., Alenad, A.M., Taha, T.A.(2022). Alkaline earth metals doped C₂N with enhanced non-linear optical properties . Optik. 265.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad, Ans, Muhammad, Gilani, Mazhar Amjad, Ludwig, Ralf, Hashmi, Muhammad Ali, Hussain, Masroor, Muhammad, Shabbir (2022). Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor . RSC Advances.

Sarfaraz, S., Yar, M., Ali Khan, A., Ahmad, R., Ayub, K.(2022). DFT investigation of adsorption of nitro-explosives over C₂N surface: Highly selective towards trinitro benzene . Journal of Molecular Liquids. 352.

Ayub, Khurshid, Shafiq, Saqib, Shehzad, Rao Aqil, Yaseen, Muhammad, Ayub, Ali Raza, Iqbal, Javed, Mahmoud, Khaled H., El-Bahy, Zeinhom M. (2022). DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior . Journal of Molecular Structure.

Maqsood, N., Asif, A., Ayub, K., Iqbal, J., Elnaggar, A.Y., Mersal, G.A.M., Ibrahim, M.M., El-Bahy, S.M.(2022). DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties . RSC Advances. 12. (25). p. 16029-16045.

Ayub, Khurshid, Maqsood, Nimra, Asif, Areeba, Iqbal, Javed, Elnaggar, Ashraf Y., Mersal, Gaber A. M., Ibrahim, Mohamed M., El-Bahy, Salah M. (2022). DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties . RSC Advances.

Asif, A., Maqsood, N., Tamam, N., Ayub, K., Ans, M., Iqbal, J., Al-Buriahi, M.S., Alomairy, S., Alrowaili, Z.A.(2022). DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties . Computational and Theoretical Chemistry. 1214.

Kanwal, N., Hussain, R., Sattar, A., Assiri, M.A., Imran, M., Hussain, A., Yawer, M.A., Hussain, R., Mehboob, M.Y., Khalid, M., et al.(2022). DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell . Optical and Quantum Electronics. 54. (9).

Ayub, Khurshid, Qureshi, Sana, Asif, Misbah, Sajid, Hasnain, Gilani, Mazhar Amjad, Arshad, Muhammad, Mahmood, Tariq (2022). Electrochemical sensing of heptazine graphitic C₃N₄ quantum dot for chemical warfare agents; a quantum chemical approach . Materials Science in Semiconductor Processing.

Akram, W., Nadeem, E., Ayub, K., Iqbal, J., Al-Buriahi, M.S., Alomairy, S., Katubi, K.M., Ibraheem, A.A.(2022). Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C₂N) . Journal of Molecular Structure. 1267.

Ayub, Khurshid, Alkhalifah, Mohammed A., Yar, Muhammad, Bayach, Imene, Sheikh, Nadeem S. (2022). Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study . Materials.

Sarfaraz, S., Yar, M., Ans, M., Gilani, M.A., Ludwig, R., Hashmi, M.A., Hussain, M., Muhammad, S., Ayub, K.(2022). Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor . RSC Advances. 12. (7). p. 3909-3923.

Ayub, Khurshid, Murtaza, Tayyaba, Kosar, Naveen, Gilani, Mazhar Amjad, Shah, Khizar Hussain, Mahmood, Tariq (2022). DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications . Materials Science in Semiconductor Processing.

Khurshid Ayub, Nimra Maqsood, Areeba Asif, Javed Iqbal, Ashraf Y. Elnaggar, Gaber A. M. Mersal, Mohamed M. Ibrahim, Salah M. El-Bahy (2022). DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties . RSC Advances.

Ayub, Khurshid, Sarfaraz, Sehrish, Yar, Muhammad, Khan, Adnan Ali, Ahmad, Rashid (2022). DFT investigation of adsorption of nitro-explosives over C2N surface: Highly selective towards trinitro benzene . Journal of Molecular Liquids.

Ayub, Khurshid, Asif, Areeba, Maqsood, Nimra, Tamam, Nissren, Ans, Muhammad, Iqbal, Javed, Al-Buriahi, M. S., Alomairy, Sultan, Alrowaili, Z. A. (2022). DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties . Computational and Theoretical Chemistry.

Sajid, H., Khan, S., Ayub, K., Amjad Gilani, M., Mahmood, T., Farooq, U., Akhter, M.S.(2022). Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia . Journal of Molecular Modeling. 28. (6).

Ayub, Khurshid, Hameed, Shanza, Gul, Shehla, Ans, Muhammad, Bhatti, Ijaz Ahmed, Iqbal, Javed, Khera, Rasheed Ahmad (2022). Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior . Journal of Molecular Modeling.

Murtaza, T., Kosar, N., Amjad Gilani, M., Ayub, K., Hussain Shah, K., Mahmood, T.(2022). DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications . Materials Science in Semiconductor Processing. 145.

Ayub, Khurshid, Ahsan, Annum, Sarfaraz, Sehrish, Fayyaz, Faiza, Asghar, Maria (2022). Enhanced non-linear optical response of calix[4]pyrrole complexant based earthides in the presence of oriented external electric field . Journal of Molecular Liquids.

Mehboob, M.Y., Hussain, R., Younas, F., Jamil, S., Iqbal, M.M.A., Ayub, K., Sultana, N., Janjua, M.R.S.A.(2022). Computation Assisted Design and Prediction of Alkali-Metal-Centered B₁₂N₁₂ Nanoclusters for Efficient H₂ Adsorption: New Hydrogen Storage Materials . Journal of Cluster Science.

Ayub, Khurshid, Humera, Bhatti, Ijaz Ahmad, Mohsin, Muhammad, Amjad, Nyla, Shehzad, Rao Aqil, Iqbal, Javed, Taha, T. A. (2022). Enhancement of NLO properties of supersalt (Al(BH4)(3))-doped graphene: a DFT study . Journal of Molecular Modeling.

Qureshi, S., Asif, M., Sajid, H., Gilani, M.A., Ayub, K., Arshad, M., Mahmood, T.(2022). Electrochemical sensing of heptazine graphitic C₃N₄ quantum dot for chemical warfare agents; a quantum chemical approach . Materials Science in Semiconductor Processing. 148.

Humera, Ahmad Bhatti, I., Mohsin, M., Amjad, N., Shehzad, R.A., Ayub, K., Iqbal, J., Taha, T.A.(2022). Enhancement of NLO properties of supersalt (Al(BH₄)₃)-doped graphene: a DFT study . Journal of Molecular Modeling. 28. (6).

Rasool, F., Hussain, A., Ayub, K., Tariq, M., Mahmood, K., Yousuf, S., Yar, M., Khalid, M., Samreen, H.S., Lateef, M., et al.(2022). Experimental and Theoretical investigations on (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl)phenyl)prop‑2-en-1-one and (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop‑2-en-1-one: DNA binding, Urease inhibition and Promising NLO response . Journal of Molecular Structure. 1253.

Ayub, Khurshid, Mehboob, Muhammad Yasir, Khan, Muhammad Usman, Hussain, Riaz, Khalid, Muhammad, Yaqoob, Junaid, Rehman, Rafia, Siddique, Muhammad Bilal Ahmed, Alam, Mohammed Mujahid, Imran, Muhammad (2022). First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cells . Physica B: Condensed Matter.

Ayub, Khurshid, Fayyaz, Faiza, Yar, Muhammad, Gulzar, Adnan (2022). First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment . Journal of Molecular Liquids.

Ayub, Khurshid, Akram, Wisha, Nadeem, Emaan, Iqbal, Javed, Al-Buriahi, M. S., Alomairy, Sultan, Katubi, Khadijah Mohammedsaleh, Ibraheem, Awad A. (2022). Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N) . Journal of Molecular Structure.

Ayub, Khurshid, Gul, Shehla, Rasool, Alvina, Hameed, Shanza, Shehzad, Rao Aqil, Ans, Muhammad, Iqbal, Javed (2022). Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties . Journal of Molecular Modeling.

Shafiq, S., Shehzad, R.A., Yaseen, M., Ayub, K., Ayub, A.R., Iqbal, J., Mahmoud, K.H., El-Bahy, Z.M.(2022). DFT study of OLi₃ and MgF₃ doped boron nitride with enhanced nonlinear optical behavior . Journal of Molecular Structure. 1251.

Fayyaz, F., Yar, M., Gulzar, A., Ayub, K.(2022). First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment . Journal of Molecular Liquids. 356.

Qureshi, S., Asif, M., Sajid, H., Gilani, M.A., Ayub, K., Mahmood, T.(2022). First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C₃N₄ quantum dot . Surfaces and Interfaces. 30.

Khurshid Ayub, Atazaz Ahsin, Ahmed Bilal Shah (2022). Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study . RSC Advances.

Ayub, Khurshid, Ishfaq, Talha, Khera, Rasheed Ahmad, Zahid, Saba, Yaqoob, Umer, Shehzad, Rao Aqil, Iqbal, Javed (2022). Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study . Computational and Theoretical Chemistry.

Khurshid Ayub, Fakhar Hussain, Riaz Hussain, Muhammad Adnan, Shabbir Muhammad, Zobia Irshad, Muhammad Usman Khan, Junaid Yaqoob(2022). Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped Aum–xCux clusters . RSC Advances. 12. (39). p. 25143--25153. Royal Society of Chemistry ({RSC})

Bano, R., Arshad, M., Mahmood, T., Ayub, K., Sharif, A., Perveen, S., Tabassum, S., Yang, J., Gilani, M.A.(2022). Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses . Journal of Physics and Chemistry of Solids. 160.

Ayub, Khurshid, Qureshi, Sana, Asif, Misbah, Sajid, Hasnain, Gilani, Mazhar Amjad, Mahmood, Tariq (2022). First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C₃N₄ quantum dot . Surfaces and Interfaces.

Mehboob, M.Y., Khan, M.U., Hussain, R., Khalid, M., Yaqoob, J., Rehman, R., Siddique, M.B.A., Alam, M.M., Imran, M., Ayub, K.(2022). First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cells . Physica B: Condensed Matter. 633.

Ayub, Khurshid, Bano, Rehana, Arshad, Muhammad, Mahmood, Tariq, Sharif, Ahsan, Perveen, Shagufta, Tabassum, Sobia, Yang, Jucai, Gilani, Mazhar Amjad (2022). Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses . Journal of Physics and Chemistry of Solids.

Ayub, Khurshid, Hussain, Fakhar, Hussain, Riaz, Adnan, Muhammad, Muhammad, Shabbir, Irshad, Zobia, Khan, Muhammad Usman, Yaqoob, Junaid (2022). Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ <i>m</i> ≤ 7) and copper-doped Au_<i>m</i>-<i>x</i>Cu_<i>x</i> clusters . RSC Advances.

Ahsin, A., Jadoon, T., Ayub, K.(2022). M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response . Physica E: Low-Dimensional Systems and Nanostructures. 140.

Ayub, Khurshid, Ahsin, Atazaz, Jadoon, Tabish (2022). M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response . Physica E: Low-dimensional Systems and Nanostructures.

Ayub, Khurshid, Asif, Misbah, Sajid, Hasnain, Gilani, Mazhar Amjad, Mahmood, Tariq (2022). Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH₂-GDY) donor-π-acceptor (D-π-A) quantum dots . Polyhedron.

Ayub, Khurshid, Bano, Rehana, Mahmood, Tariq, Arshad, Muhammad, Sharif, Ahsan, Tabassum, Sobia, Gilani, Mazhar Amjad (2022). Mixed superalkatis are a better choice than pure superalkalis for B₁₂N₁₂ nanocages to design high-performance nonlinear optical materials . Dalton Transactions.

Bano, R., Hussain, S., Arshad, M., Rauf, A., Mahmood, T., Ayub, K., Gilani, M.A.(2022). Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study . Physica B: Condensed Matter. 641.

Asif, M., Sajid, H., Ayub, K., Khan, A.A., Ahmad, R., Ans, M., Mahmood, T.(2022). Nano-porous C₄N as a toxic pesticide's scavenger: A quantum chemical approach . Journal of Molecular Graphics and Modelling. 111.

Khurshid Ayub, Rehana Bano, Tariq Mahmood, Muhammad Arshad, Ahsan Sharif, Sobia Tabassum, Mazhar Amjad Gilani (2022). Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials . Dalton Transactions.

Ayub, Khurshid, Amin, Saniyah, Muhammad, Shabbir, Iqbal, Javed, Ullah, Sami, Al-Sehemi, Abdullah G., Algarni, H., Alarfaji, Saleh S. (2022). Molecular docking, dynamics, and quantum chemical study of vanillylacetone and beta-hydroxy ketone derivatives against Mproof SARS-CoV-2 . South African Journal of Chemistry.

Ayub, Khurshid, Hussain, Abid, Hadia, N. M. A., Hessien, M. M., Khera, Rasheed Ahmad, Zahid, Saba, Shehzad, Rao Aqil, Ayub, Ali Raza, Iqbal, Javed (2022). DFT study of super-halogen (Al₇) doped carbon nitride (C₂N) and its nonlinear optical properties . Journal of Molecular Structure.

Ayub, Khurshid, Bibi, Tamseela, Jadoon, Tabish (2022). Two state "ON-OFF" NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study . RSC Advances.

Khurshid Ayub, Tamseela Bibi, Tabish Jadoon (2022). Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study . RSC Advances.

Ahsin, A., Ayub, K.(2022). Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study . Journal of Nanostructure in Chemistry. 12. (4). p. 529-545.

Ayub, Khurshid, Kosar, Naveen, Gilani, Mazhar Amjad, Muhammad, Shabbir, Mahmood, Tariq (2022). Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O-2 Bond: A Key Step in Water Splitting Reactions . ACS Omega.

Ayub, Khurshid, Ahsin, Atazaz (2022). Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study . Journal of Nanostructure in Chemistry.

Ayub, Khurshid, Sohail, Uroosa, Ullah, Faizan, Mahmood, Tariq, Muhammad, Shabbir (2022). Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation . ACS Omega.

Kosar, N., Ayub, K., Gilani, M.A., Muhammad, S., Mahmood, T.(2022). Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M-O₂Bond: A Key Step in Water Splitting Reactions . ACS Omega. 7. (24). p. 20800-20808.

Riaz, S., Hussain, R., Adnan, M., Khan, M.U., Muhammad, S., Yaqoob, J., Alvi, M.U., Khalid, M., Irshad, Z., Ayub, K.(2022). Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells . ACS Omega. 7. (12). p. 10638-10648.

Asif, M., Sajid, H., Ayub, K., Ans, M., Mahmood, T.(2022). A first principles study on electrochemical sensing of highly toxic pesticides by using porous C₄N nanoflake . Journal of Physics and Chemistry of Solids. 160.

Ayub, A., Ayub, K., Gul, S., Hashmi, M.A., Lakhani, A., Iqbal, S., Iqbal, J.(2022). Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study . Microporous and Mesoporous Materials. 339.

Ashraf, A., Herbert, J.M., Muhammad, S., Farooqi, B.A., Farooq, U., Salman, M., Ayub, K.(2022). Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites . ACS Omega. 7. (2). p. 2260-2274.

Ayub, Khurshid, Ashraf, Ayesha, Herbert, John M., Muhammad, Shabbir, Farooqi, Bilal Ahmad, Farooq, Umar, Salman, Muhammad (2022). Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites . ACS Omega.

Ayub, Khurshid, Ayub, Amna, Gul, Sehrish, Hashmi, Muhammad Ali, Lakhani, Ahmed, Iqbal, Saleem, Iqbal, Javed (2022). Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study . Microporous and Mesoporous Materials.

Ayub, Khurshid, Bayach, Imene, Al-Faiyz, Yasair S. S., Alkhalifah, Mohammed A., Almutlaq, Nadiah, Sheikh, Nadeem S. (2022). Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene-Vinylheptafulvene Photochrome Pair . ACS Omega.

Ayub, Khurshid, Alarfaji, Saleh S., Hussain, Riaz, Fatima, Doua, Ali, Bakhat, Sattar, Abdul (2022). Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices . ACS Omega.

Ahsan, F., Yar, M., Gulzar, A., Ayub, K.(2022). Therapeutic potential of C₂N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study . Journal of Nanostructure in Chemistry.

Ayub, Khurshid, Ayub, Ali Raza, Yaqoob, Umer, Rafiq, Sidra, Shehzad, Rao Aqil, Iqbal, Javed, Li, Hui, Mahmoud, K. H., Elsayed, Khaled A. (2022). A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3) . Journal of Inorganic and Organometallic Polymers and Materials.

Ayub, A.R., Yaqoob, U., Rafiq, S., Shehzad, R.A., Ayub, K., Iqbal, J., Li, H., Mahmoud, K.H., Elsayed, K.A.(2022). A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B₁₂N₁₂) Doped with Super Salt (P₇BaNO₃) . Journal of Inorganic and Organometallic Polymers and Materials.

Ayub, Khurshid, Riaz, Saim, Hussain, Riaz, Adnan, Muhammad, Khan, Muhammad Usman, Muhammad, Shabbir, Yaqoob, Junaid, Alvi, Muhammad Usman, Khalid, Muhammad, Irshad, Zobia (2022). Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells . ACS Omega.

Ayub, Khurshid, Asif, Misbah, Sajid, Hasnain, Ans, Muhammad, Mahmood, Tariq (2022). A first principles study on electrochemical sensing of highly toxic pesticides by using porous C₄N nanoflake . Journal of Physics and Chemistry of Solids.

Ayub, Khurshid, Rasool, Alvina, Zahid, Saba, Ans, Muhammad, Muhammad, Shabbir, Iqbal, Javed (2022). Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells . ACS Omega.

Ishfaq, T., Ahmad Khera, R., Zahid, S., Yaqoob, U., Aqil Shehzad, R., Ayub, K., Iqbal, J.(2022). Enhancement in non-linear optical properties of carbon nitride (C₂N) by doping superalkali (Li₃O): A DFT study . Computational and Theoretical Chemistry. 1211.

Ayub, Khurshid, Kosar, Naveen, Zari, Laraib, Gilani, Mazhar Amjad, Arshad, Muhammad, Rauf, Abdul, Ans, Muhammad, Mahmood, Tariq (2022). NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes . Optik - International Journal for Light and Electron Optics.

Rasool, F., Hussain, A., Yar, M., Ayub, K., Sajid, M., Ali khan, M., Asif, H.M., Imran, M., Assiri, M.A.(2022). Nonlinear optical response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach . Materials Science in Semiconductor Processing. 148.

Ahsan, A., Sarfaraz, S., Fayyaz, F., Asghar, M., Ayub, K.(2022). Enhanced non-linear optical response of calix[4]pyrrole complexant based earthides in the presence of oriented external electric field . Journal of Molecular Liquids. 350.

Ayub, Khurshid, Sattar, Abdul, Hussain, Riaz, Ishaq, Sahar, Assiri, Mohammed A., Imran, Muhammad, Hussain, Ajaz, Yawer, Mirza Arfan, Jan, Saleem, Hussain, Riaz, et al. (2022). Nonfullerene Near-Infrared Sensitive Acceptors ?Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core? for Organic Solar Cell Applications: <i>In Silico</i> Molecular Engineering . ACS Omega.

Ayub, Khurshid, Rasool, Faiz, Hussain, Ajaz, Tariq, Muhammad, Mahmood, Khalid, Yousuf, Sammer, Yar, Muhammad, Khalid, Muhammad, Samreen, Hafiza Saba, Lateef, Mehreen, et al. (2022). Experimental and Theoretical investigations on (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl)phenyl)prop-2-en-1-one and (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop-2-en-1-one: DNA binding, Urease inhibition and Promising NLO response . Journal of Molecular Structure.

Ayub, Khurshid, Asif, Misbah, Sajid, Hasnain, Khan, Adnan Ali, Ahmad, Rashid, Ans, Muhammad, Mahmood, Tariq (2022). Nano-porous C₄N as a toxic pesticide's scavenger: A quantum chemical approach . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Ahsin, Atazaz (2022). Superalkali-based alkalides Li₃O@[12-crown-4]M (where M = Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study . Materials Science in Semiconductor Processing.

Asif, M., Sajid, H., Gilani, M.A., Ayub, K., Mahmood, T.(2022). Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response . Vacuum. 203.

Ayub, Khurshid, Asif, Misbah, Sajid, Hasnain, Gilani, Mazhar Amjad, Mahmood, Tariq (2022). Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response . Vacuum.

Ayub, Khurshid, Zahid, Saba, Rasool, Alvina, Ayub, Ali Raza, Iqbal, Javed, Al-Buriahi, M. S., Alwadai, Norah, Somaily, H. H. (2022). Silver cluster doped graphyne (GY) with outstanding non-linear optical properties . RSC Advances.

Ahsin, A., Ayub, K.(2022). Theoretical investigation of lithium-based clusters Li_n (where n = 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties . European Physical Journal Plus. 137. (7).

Rashid, E.U., Iqbal, J., Khan, M.I., El-Badry, Y.A., Ayub, K., Khera, R.A.(2022). Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells . RSC Advances. 12. (20). p. 12321-12334.

Hussnain, M., Shehzad, R.A., Muhammad, S., Iqbal, J., Al-Sehemi, A.G., Alarfaji, S.S., Ayub, K., Yaseen, M.(2022). Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene . Journal of Molecular Modeling. 28. (2).

Zahid, S., Rasool, A., Ayub, A.R., Ayub, K., Iqbal, J., Al-Buriahi, M.S., Alwadai, N., Somaily, H.H.(2022). Silver cluster doped graphyne (GY) with outstanding non-linear optical properties . RSC Advances. 12. (9). p. 5466-5482.

Ayub, Khurshid, Ahsin, Atazaz (2022). Theoretical investigation of lithium-based clusters Li<i>_n</i> (where <i>n</i>=3, 5, 7) with remarkable electronic and frequency-dependent NLO properties . The European Physical Journal Plus.

Asif, M.F., Bano, R., Farooq, R., Muhammad, S., Mahmood, T., Ayub, K., Tabassum, S., Gilani, M.A.(2022). Shedding light on the second order nonlinear optical responses of commercially available acidic azo dyes for laser applications . Dyes and Pigments. 202.

Khurshid Ayub, Ehsan Ullah Rashid, Javed Iqbal, Muhammad Imran Khan, Yaser A. El-Badry, Rasheed Ahmad Khera (2022). Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells . RSC Advances.

Sattar, A., Hussain, R., Ishaq, S., Assiri, M.A., Imran, M., Hussain, A., Yawer, M.A., Jan, S., Hussain, R., Yasir Mehboob, M., et al.(2022). Nonfullerene Near-Infrared Sensitive Acceptors "Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core" for Organic Solar Cell Applications: In Silico Molecular Engineering . ACS Omega.

Ayub, Khurshid, Rasool, Faiz, Hussain, Ajaz, Yar, Muhammad, Sajid, Muhammad, Khan, Muhammad Ali, Asif, Hafiz Muhammad, Imran, Muhammad, Assiri, Mohammed A. (2022). Nonlinear optical response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Mkrtchyan, Satenik, Jakubczyk, Michal, Lanka, Suneel, Yar, Muhammad, Mahmood, Tariq, Sillanpaa, Mika, Thomas, Christine M., Iaroshenko, Viktor O. (2022). Mechanochemical Ni-Catalysed Arylation of Ortho-Hydroxyarylenaminones: Synthesis of Isoflavones . Advanced Synthesis & Catalysis.

Asif, M., Sajid, H., Ayub, K., Gilani, M.A., Mahmood, T.(2022). Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH₂-GDY) donor-π-acceptor (D-π-A) quantum dots . Polyhedron. 215.

Rafiq, A., Hussain, R., Khan, M.U., Mehboob, M.Y., Khalid, M., Shehnaz, Alam, M.M., Imran, M., Ayub, K.(2022). Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells . Energy Technology. 10. (3).

Ayub, Khurshid, Bano, Rehana, Hussain, Sabir, Arshad, Muhammad, Rauf, Abdul, Mahmood, Tariq, Gilani, Mazhar Amjad (2022). Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study . Physica B: Condensed Matter.

Sohail, U., Ullah, F., Mahmood, T., Ayub, K.(2022). Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight . Materials Science in Semiconductor Processing. 144.

Bano, R., Ayub, K., Mahmood, T., Arshad, M., Sharif, A., Tabassum, S., Gilani, M.A.(2022). Mixed superalkalis are a better choice than pure superalkalis for B₁₂N₁₂ nanocages to design high-performance nonlinear optical materials . Dalton Transactions. 51. (21). p. 8437-8453.

Ayub, Khurshid, Rafiq, Arooza, Hussain, Riaz, Khan, Muhammad Usman, Mehboob, Muhammad Yasir, Khalid, Muhammad, Shehnaz, Alam, Mohammed Mujahid, Imran, Muhammad (2022). Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells . Energy Technology.

Khurshid Ayub, Ayesha Mukhtar, Sehrish Sarfaraz (2022). Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition . RSC Advances.

Ayub, Khurshid, Yaqoob, Junaid, Mahmood, Tariq, Tabassum, Sobia, Khan, Ather Farooq, Perveen, Shagufta, Yang, Jucai, Gilani, Mazhar Amjad (2022). Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight . The European Physical Journal Plus.

Ayub, Khurshid, Sohail, Uroosa, Ullah, Faizan, Mahmood, Tariq (2022). Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight . Materials Science in Semiconductor Processing.

Ilyas, M., Muhammad, S., Iqbal, J., Amin, S., Al-Sehemi, A.G., Algarni, H., Alarfaji, S.S., Alshahrani, M.Y., Ayub, K.(2022). Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19 . Chemical Papers.

Khurshid Ayub, Iram Gul, Muhammad Yar, Arsalan Ahmed, Muhammad Ali Hashmi(2022). Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions . RSC Advances. 12. (7). p. 3883--3891. Royal Society of Chemistry ({RSC})

Aqil Shehzad, R., Ayub, K., Al-Buriahi, M.S., Alfryyan, N., Somaily, H.H., Alomairy, S., Iqbal, J.(2022). Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20% . Solar Energy. 237. p. 96-107.

Ayub, Khurshid, Sattar, Naila, Sajid, Hasnain, Tabassum, Sobia, Mahmood, Tariq, Gilani, Mazhar Amjad (2022). Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach . Science of the Total Environment.

Kosar, N., Tahir, H., Ayub, K., Gilani, M.A., Imran, M., Mahmood, T.(2022). Remarkable nonlinear optical response of M_n@C20 (M = Na &amp; K and n = 1–6); a DFT outcome . Materials Science in Semiconductor Processing. 138.

Ayub, Khurshid, Gul, Iram, Yar, Muhammad, Ahmed, Arsalan, Hashmi, Muhammad Ali (2022). Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions . RSC Advances.

Ayub, Khurshid, Maqbool, Hadia, Rafique, Amina, Bhatti, Ijaz Ahmad, Shawky, Ahmed M., Iqbal, Javed (2022). Novel endohedrally and exohedrally metals (Li, Na, and K, Ag) doped (15-crown-5) with remarkable electronic, static and dynamic NLO response . Optik - International Journal for Light and Electron Optics.

Ayub, Khurshid, Fareed, Sahiba, Tabassum, Sobia, Mahmood, Tariq, Khan, Asim Laeeq, Yasin, Muhammad, Raja, Arsalan Ahmad, Gilani, Mazhar Amjad (2022). Modeling the nocturnal/diurnal and seasonal real world absorption spectra of polycyclic aromatic hydrocarbons and their derivatives in two Chinese polluted cities . Journal of Environmental Chemical Engineering.

Ayub, Khurshid, Kosar, Naveen, Bibi, Maryium, Ullah, Faizan, Gilani, Mazhar Amjad, Akhter, Mohammed Salim, Mahmood, Tariq (2022). Reversible H-2 Storage Capacity of Ni Functionalized Carbyne (C-10) Complex . Journal of Inorganic and Organometallic Polymers and Materials.

Ayub, Khurshid, Ilyas, Mubashar, Muhammad, Shabbir, Iqbal, Javed, Amin, Saniyah, Al-Sehemi, Abdullah G., Algarni, H., Alarfaji, Saleh S., Alshahrani, Mohammad Y. (2022). Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19 . Chemical Papers-chemicke Zvesti.

Khan, S., Hussain, R., Satar, A., Assiri, M.A., Imran, M., Ajaz&#160;Hussain, Yawer, M.A., Hussain, R., Mehboob, M.Y., Hussain, S., et al.(2022). Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications . Journal of Molecular Modeling. 28. (3).

Sattar, N., Sajid, H., Tabassum, S., Ayub, K., Mahmood, T., Gilani, M.A.(2022). Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach . Science of the Total Environment. 824.

Gul, I., Yar, M., Ahmed, A., Hashmi, M.A., Ayub, K.(2022). Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions . RSC Advances. 12. (7). p. 3883-3891.

Ayub, Khurshid, Asif, Muhammad Fahid, Bano, Rehana, Farooq, Robina, Muhammad, Shabbir, Mahmood, Tariq, Tabassum, Sobia, Gilani, Mazhar Amjad (2022). Shedding light on the second order nonlinear optical responses of commercially available acidic azo dyes for laser applications . Dyes and Pigments.

Ayub, Khurshid, Kosar, Naveen, Gilani, Mazhar Amjad, Arshad, Muhammad, Mahmood, Tariq (2022). Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications . Journal of Molecular Modeling.

Ayub, Khurshid, Hussnain, Muhammad, Shehzad, Rao Aqil, Muhammad, Shabbir, Iqbal, Javed, Al-Sehemi, Abdullah G., Alarfaji, Saleh S., Yaseen, Muhammad (2022). Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene . Journal of Molecular Modeling.

Khurshid Ayub, Saba Zahid, Alvina Rasool, Ali Raza Ayub, Javed Iqbal, M. S. Al-Buriahi, Norah Alwadai, H. H. Somaily (2022). Silver cluster doped graphyne (GY) with outstanding non-linear optical properties . RSC Advances.

Kosar, N., Zari, L., Ayub, K., Gilani, M.A., Mahmood, T.(2022). Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C₆S₆Li₆ . Surfaces and Interfaces. 31.

Ayub, Khurshid, Kosar, Naveen, Zari, Laraib, Gilani, Mazhar Amjad, Mahmood, Tariq (2022). Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6 . Surfaces and Interfaces.

Ayub, Khurshid, Rasool, Alvina, Zahid, Saba, Alfryyan, Nada, Ayub, Ali Raza, Akhter, Mohammed Salim, Iqbal, Javed, Al-Buriahi, M. S., Yousef, El Sayed (2022). Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study . Journal of Molecular Graphics and Modelling.

Bano, R., Arshad, M., Mahmood, T., Ayub, K., Sharif, A., Tabassum, S., Gilani, M.A.(2022). Superalkali (Li₂F, Li₃F) doped Al₁₂N₁₂ electrides with enhanced static, dynamic nonlinear optical responses and refractive indices . Materials Science in Semiconductor Processing. 143.

Ayub, Khurshid, Sajid, Hasnain, Mahmood, Tariq (2022). Sensing behaviour of monocyclic C-18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach . Surfaces and Interfaces.

Ayub, Khurshid, Shehzad, Rao Aqil, Al-Buriahi, M. S., Alfryyan, Nada, Somaily, H. H., Alomairy, Sultan, Iqbal, Javed (2022). Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20% . Solar Energy.

Ayub, Khurshid, Bibi, Sania, Sarfaraz, Sehrish, Yar, Muhammad, Zaman, Muhammad Iqbal, Niaz, Abdul, Khan, Ayesha, Hashmi, Muhammad Ali (2022). Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach . Journal of Molecular Liquids.

Yaqoob, J., Mahmood, T., Ayub, K., Tabassum, S., Khan, A.F., Perveen, S., Yang, J., Gilani, M.A.(2022). Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight . European Physical Journal Plus. 137. (2).

Ayub, Khurshid, Khan, Saira, Hussain, Riaz, Satar, Abdul, Assiri, Mohammed A., Imran, Muhammad, Hussain, Ajaz, Yawer, Mirza Arfan, Hussain, Riaz, Mehboob, Muhammad Yasir, et al. (2022). Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications . Journal of Molecular Modeling.

Ayub, Khurshid, Ayub, Amna, Gul, Sehrish, Ayub, Riffat, Bibi, Zeeshana, Hashmi, Muhammad Ali, Lakhani, Ahmed, Dahshan, A., Iqbal, Javed (2022). Porphyrin based channel for separation of proton isotope: A density functional theory study . Journal of Physics and Chemistry of Solids.

Sajid, H., Ayub, K., Mahmood, T.(2022). Sensing behaviour of monocyclic C₁₈ and B₉N₉ analogues toward chemical warfare agents (CWAs); quantum chemical approach . Surfaces and Interfaces. 30.

Ayub, Khurshid, Kosar, Naveen, Tahir, Hira, Gilani, Mazhar Amjad, Imran, Muhammad, Mahmood, Tariq (2022). Remarkable nonlinear optical response of M_n@C20 (M = Na & K and n=1-6); a DFT outcome . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Saba, Afsheen, Sarwar, Fatima, Muhammad, Shabbir, Ilyas, Mubashar, Iqbal, Javed, Al-Sehemi, Abdullah G., Gilani, Mazhar Amjad, Adnan, Muhammad (2022). Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERa) of breast cancer through a triple hybrid computational methodology . Journal of Molecular Liquids.

Ahsin, A., Ayub, K.(2022). Superalkali-based alkalides Li₃O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study . Materials Science in Semiconductor Processing. 138.

Ayub, Khurshid, Bano, Rehana, Arshad, Muhammad, Mahmood, Tariq, Sharif, Ahsan, Tabassum, Sobia, Gilani, Mazhar Amjad (2022). Superalkali (Li₂F, Li₃F) doped Al₁₂N₁₂ electrides with enhanced static, dynamic nonlinear optical responses and refractive indices . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Rashid, Ehsan Ullah, Iqbal, Javed, Khan, Muhammad Imran, El-Badry, Yaser A., Khera, Rasheed Ahmad (2022). Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells . RSC Advances.

Ayub, Khurshid, Hussain, Riaz, Adnan, Muhammad, Nawab, Saba, Khan, Muhammad Usman, Khalid, Muhammad, Irshad, Zobia, Lim, Jongchul (2022). Role of novel carbon-oxygen-bridged Z-shaped non-fullerene acceptors for high efficiency organic solar cells . Synthetic Metals.

Munir, M., Ahsan, F., Yar, M., Ayub, K.(2022). Theoretical investigation of double-cubed polycationic cluster (Sb₇Se₈Cl₂)³⁺ for the storage of helium and neon . Materials Science in Semiconductor Processing. 148.

Rasool, A., Zahid, S., Alfryyan, N., Ayub, A.R., Ayub, K., Akhter, M.S., Iqbal, J., Al-Buriahi, M.S., Yousef, E.S.(2022). Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study . Journal of Molecular Graphics and Modelling. 114.

Ayub, Khurshid, Mukhtar, Ayesha, Sarfaraz, Sehrish (2022). Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition . RSC Advances.

Ayub, Khurshid, Khaliq, Faiqa, Afzaal, Aqsa, Tabassum, Sobia, Mahmood, Tariq, Khan, Asim Laeeq, Yasin, Muhammad, Gilani, Mazhar Amjad (2022). Surface functionalization of Si6Li6 cluster with superalkalis to achieve high nonlinear optical response: A DFT study . Colloids and Surfaces A: Physicochemical and Engineering Aspects.

Ayub, Khurshid, Munir, Maryam, Ahsan, Faiza, Yar, Muhammad (2022). Theoretical investigation of double-cubed polycationic cluster (Sb₇Se₈Cl₂)<SUP>3+</SUP> for the storage of helium and neon . Materials Science in Semiconductor Processing.

Khurshid Ayub, Sunaina Wajid, Naveen Kosar, Faizan Ullah, Mazhar Amjad Gilani, Shabbir Muhammad, Tariq Mahmood(2021). Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials . ACS Omega. 6. (44). p. 29852--29861. American Chemical Society ({ACS})

Khurshid Ayub, Amna Bibi, Shabbir Muhammad, Shafiq UrRehman, Shamsa Bibi, Shahid Bashir, Muhammad Adnan, Muhammad Khalid(2021). Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties . ACS Omega. American Chemical Society ({ACS})

Khurshid Ayub, Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Asim Mansha, Nabeel Shahzad(2021). A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials . ACS Omega. American Chemical Society ({ACS})

Muhammad Tariq, Rabbia Khan, Ajaz Hussain, Atia Batool, Faiz Rasool, Muhammad Yar, Kurshid Ayub, Muhammad Sirajuddin, Faizan Ullah, Saqib Ali, et al.(2021). Synthesis, characterization, antimicrobial, cytotoxic, DNA-interaction, molecular docking and DFT studies of novel di- and tri-organotin(IV) carboxylates using 3-(3-nitrophenyl)2-methylpropenoic acid . Journal of Coordination Chemistry. p. 1--20. Informa {UK} Limited

Khurshid Ayub, Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Asim Mansha, Nabeel Shahzad(2021). In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials . ACS Omega. 6. (22). p. 14191--14199. American Chemical Society ({ACS})

Khurshid Ayub, Muhammad Yar, Faiza Ahsan, Adnan Gulzar(2021). Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents . Microporous and Mesoporous Materials. 317. p. 110984. Elsevier {BV}

Ayub, Khurshid, Baloach, Rimsha, Mahmood, Tariq, Asif, Anila, Tabassum, Sobia, Gilani, Mazhar Amjad (2021). A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability . Journal of Inorganic and Organometallic Polymers and Materials.

Tariq, M., Khan, R., Hussain, A., Batool, A., Rasool, F., Yar, M., Ayub, K., Sirajuddin, M., Ullah, F., Ali, S., et al.(2021). Synthesis, characterization, antimicrobial, cytotoxic, DNA-interaction, molecular docking and DFT studies of novel di- and tri-organotin(IV) carboxylates using 3-(3-nitrophenyl)2-methylpropenoic acid . Journal of Coordination Chemistry. 74. (14). p. 2407-2426.

Ayub, Khurshid, Ahsin, Atazaz, Shah, Ahmed Bilal (2021). Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study . RSC Advances.

Ayub, Khurshid, Bibi, Amna, Muhammad, Shabbir, UrRehman, Shafiq, Bibi, Shamsa, Bashir, Shahid, Adnan, Muhammad, Khalid, Muhammad (2021). Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties . ACS Omega.

Hussain, S., Chatha, S.A.S., Hussain, A.I., Hussain, R., Yasir Mehboob, M., Mansha, A., Shahzad, N., Ayub, K.(2021). In silico designing of mg₁₂o₁₂nanoclusters with a late transition metal for no₂adsorption: An efficient approach toward the development of no₂sensing materials . ACS Omega. 6. (22). p. 14191-14199.

Bibi, A., Muhammad, S., UrRehman, S., Bibi, S., Bashir, S., Ayub, K., Adnan, M., Khalid, M.(2021). Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties . ACS Omega. 6. (38). p. 24602-24613.

Hussain, S., Chatha, S.A.S., Hussain, A.I., Hussain, R., Yasir Mehboob, M., Mansha, A., Shahzad, N., Ayub, K.(2021). A Theoretical Framework of Zinc-Decorated Inorganic Mg₁₂O₁₂Nanoclusters for Efficient COCl₂Adsorption: A Step Forward toward the Development of COCl₂Sensing Materials . ACS Omega. 6. (30). p. 19435-19444.

Tariq, Muhammad, Khan, Rabbia, Hussain, Ajaz, Batool, Atia, Rasool, Faiz, Yar, Muhammad, Ayub, Kurshid, Sirajuddin, Muhammad, Ullah, Faizan, Ali, Saqib, et al. (2021). Synthesis, characterization, antimicrobial, cytotoxic, DNA-interaction, molecular docking and DFT studies of novel di- and tri-organotin(IV) carboxylates using 3-(3-nitrophenyl)2-methylpropenoic acid . Journal of Coordination Chemistry.

Bano, R., Asghar, M., Ayub, K., Mahmood, T., Iqbal, J., Tabassum, S., Zakaria, R., Gilani, M.A.(2021). A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials . Frontiers in Materials. 8.

Kiran, R., Khera, R.A., Khan, A.U., Ayoub, A., Iqbal, N., Ayub, K., Iqbal, J.(2021). Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene . Journal of Molecular Structure. 1236.

Ayub, Khurshid, Ullah, Faizan, Irshad, Sundus, Khan, Saima, Hashmi, Muhammad Ali, Ludwig, Ralf, Mahmood, Tariq (2021). Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study . Journal of Physics and Chemistry of Solids.

Ayub, Khurshid, Munir, Maryam, Yar, Muhammad, Ahsan, Faiza (2021). Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb₇Te₈)<SUP>5+</SUP> for light noble gases (He & Ne) . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Bary, Ghulam, Jamil, Muhmmad Imran, Arslan, Muhammad, Ghani, Lubna, Ahmed, Waqar, Ahmad, Haseen, Zaman, Gohar, Sajid, Muhammad, Ahmad, Riaz, et al. (2021). Regio- and stereoselective functionalization of alkenes with emphasis on mechanistic insight and sustainability concerns . Journal of Saudi Chemical Society.

Ayub, Khurshid, Rafiq, Mahira, Khera, Rasheed Ahmad, Salim, Maham, Khalid, Muhammad, Iqbal, Javed (2021). Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications . Chemical Physics Letters.

Ayub, Khurshid, Kosar, Naveen, Tahir, Hira, Gilani, Mazhar Amjad, Mahmood, Tariq (2021). Theoretical modification of C₂₄ fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials . Journal of Physics and Chemistry of Solids.

Kosar, N., Ullah, F., Ayub, K., Rashid, U., Imran, M., Ahmed, M.N., Mahmood, T.(2021). Theoretical investigation of halides encapsulated Na@B₄₀ nanocages for potential applications as anodes for sodium ion batteries . Materials Science in Semiconductor Processing. 121.

Ayub, Khurshid, Wajid, Sunaina, Kosar, Naveen, Ullah, Faizan, Gilani, Mazhar Amjad, Muhammad, Shabbir, Mahmood, Tariq (2021). Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials . ACS Omega.

Jadoon, T., Mahmood, T., Ayub, K.(2021). Silver cluster (Ag₆) decorated coronene as non-enzymatic sensor for glucose and H₂O₂ . Journal of Molecular Graphics and Modelling. 103.

Ayub, Khurshid, Mkrtchyan, Satenik, Jakubczyk, Michal, Lanka, Suneel, Yar, Muhammad, Shkoor, Mohanad, Pittelkow, Michael, Iaroshenko, Viktor O. (2021). Mechanochemical Transformation of CF3 Group: Synthesis of Amides and Schiff Bases . Advanced Synthesis & Catalysis.

Hanif, A., Kiran, R., Khera, R.A., Ayoub, A., Ayub, K., Iqbal, J.(2021). Tuning the optoelectronic properties of superalkali doped phosphorene . Journal of Molecular Graphics and Modelling. 107.

Ayub, Khurshid, Jadoon, Tabish, Ullah, Faizan, Mahmood, Tariq (2021). Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations . Materials Science in Semiconductor Processing.

Hammud, H.H., McManus, G.J., Zaworotko, M.J., Tabesh, R.N., Ibrahim, H.I.M., Ayub, K., Ludwig, R.(2021). The co-crystal of copper(II) phenanthroline chloride complex hydrate with p-aminobenzoic acid: structure, cytotoxicity, thermal analysis, and DFT calculation . Monatshefte fur Chemie. 152. (3). p. 323-336.

Kosar, N., Tahir, H., Ayub, K., Gilani, M.A., Mahmood, T.(2021). Theoretical modification of C₂₄ fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials . Journal of Physics and Chemistry of Solids. 152.

Ayub, Khurshid, Ishaq, Manzar, Gilani, Mazhar Amjad, Ahmad, Faizan, Afzal, Zobila Muhammad, Arshad, Ifra, Bilad, Muhammad Roil, Khan, Asim Laeeq (2021). Theoretical and experimental investigation of CO2 capture through choline chloride based supported deep eutectic liquid membranes . Journal of Molecular Liquids.

Khurshid Ayub, Hasnain Sajid, Faizan Ullah, Sidra Khan, Muhammad Arshad, Tariq Mahmood (2021). Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach . RSC Advances.

Ahsin, A., Ayub, K.(2021). Zintl based superatom P₇M₂ (M=Li, Na, K &amp; Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response . Materials Science in Semiconductor Processing. 134.

Ayub, Khurshid, Munir, Iqra, Perveen, Mehvish, Nazir, Sidra, Khera, Rasheed Ahmad, Ayub, Ali Raza, Iqbal, Javed (2021). Therapeutic potential of graphyne as a new drug-delivery system for daunorubicin to treat cancer: A DFT study . Journal of Molecular Liquids.

Ahsin, A., Ayub, K.(2021). Theoretical investigation of superalkali clusters M₂OCN and M₂NCO (where M=Li, Na, K) as excess electron system with significant static and dynamic nonlinear optical response . Optik. 227.

Ayub, Khurshid, Khan, Palwasha, Mahmood, Tariq, Tabassum, Sobia, Gilani, Mazhar Amjad (2021). Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation . Optics & Laser Technology.

Munir, I., Perveen, M., Nazir, S., Khera, R.A., Ayub, A.R., Ayub, K., Iqbal, J.(2021). Therapeutic potential of graphyne as a new drug-delivery system for daunorubicin to treat cancer: A DFT study . Journal of Molecular Liquids. 336.

Ayub, Khurshid, Ahsin, Atazaz (2021). Zintl based superatom P₇M₂ (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response . Materials Science in Semiconductor Processing.

Munir, M., Yar, M., Ahsan, F., Ayub, K.(2021). Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb₇Te₈)⁵⁺ for light noble gases (He &amp; Ne) . Journal of Molecular Graphics and Modelling. 106.

Khan, P., Mahmood, T., Ayub, K., Tabassum, S., Amjad Gilani, M.(2021). Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation . Optics and Laser Technology. 142.

Munsif, S., Ayub, K.(2021). Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions . Journal of Biomolecular Structure and Dynamics.

Ayub, Khurshid, Munsif, Sajida (2021). Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions . Journal of Biomolecular Structure and Dynamics.

Abbas, S., Rashid, F., Ulker, E., Zaib, S., Ayub, K., Ullah, S., Nadeem, M.A., Yousuf, S., Ludwig, R., Ali, S., et al.(2021). Anticancer evaluation of a manganese complex on HeLa and MCF-7 cancer cells: design, deterministic solvothermal synthesis approach, Hirshfeld analysis, DNA binding, intracellular reactive oxygen species production, electrochemical characterization and density functional theory . Journal of Biomolecular Structure and Dynamics. 39. (3). p. 1068-1081.

Yar, M., Ahsan, F., Gulzar, A., Ayub, K.(2021). Adsorption and sensor applications of C₂N surface for G-series and mustard series chemical warfare agents . Microporous and Mesoporous Materials. 317.

Ayub, Khurshid, Bano, Rehana, Asghar, Maria, Mahmood, Tariq, Iqbal, Javed, Tabassum, Sobia, Zakaria, Rozalina, Gilani, Mazhar Amjad (2021). A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials . Frontiers in Materials.

Ayub, Khurshid, Butt, Muhammad Hamid, Zaidi, Syeda Huda Mehdi, Nabeela, Khan, Ayesha, Yar, Muhammad, Hashmi, Muhammad Ali, Yawer, Mirza Arfan, Zia, Muhammad Abid (2021). Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study . Molecular Catalysis.

Ayub, Khurshid, Kosar, Naveen, Tahir, Hira, Mahmood, Tariq (2021). DFT studies of single and multiple alkali metals doped C₂₄ fullerene for electronics and nonlinear optical applications . Journal of Molecular Graphics and Modelling.

Kosar, N., Tahir, H., Ayub, K., Mahmood, T.(2021). DFT studies of single and multiple alkali metals doped C₂₄ fullerene for electronics and nonlinear optical applications . Journal of Molecular Graphics and Modelling. 105.

Wajid, S., Kosar, N., Ullah, F., Gilani, M.A., Ayub, K., Muhammad, S., Mahmood, T.(2021). Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆Organometallics as Electrides and High-Performance NLO Materials . ACS Omega. 6. (44). p. 29852-29861.

Ayub, Khurshid, Hussain, Shahid, Chatha, Shahzad Ali Shahid, Hussain, Abdullah Ijaz, Hussain, Riaz, Mehboob, Muhammad Yasir, Mansha, Asim, Shahzad, Nabeel (2021). A Theoretical Framework of Zinc-Decorated Inorganic Mg₁₂O₁₂ Nanoclusters for Efficient COCl₂ Adsorption: A Step Forward toward the Development of COCl₂ Sensing Materials . ACS Omega.

Ayub, Khurshid, Ishaq, Muhammad, Shehzad, Rao Aqil, Yaseen, Muhammad, Iqbal, Saleem, Iqbal, Javed (2021). DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties . Journal of Molecular Modeling.

Ayub, Khurshid, Yar, Muhammad, Ahsan, Faiza, Gulzar, Adnan (2021). Adsorption and sensor applications of C₂N surface for G-series and mustard series chemical warfare agents . Microporous and Mesoporous Materials.

Ishaq, M., Shehzad, R.A., Yaseen, M., Iqbal, S., Ayub, K., Iqbal, J.(2021). DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties . Journal of Molecular Modeling. 27. (6).

Jadoon, T., Ahsin, A., Ullah, F., Mahmood, T., Ayub, K.(2021). Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study . Journal of Molecular Liquids. 341.

Butt, M.H., Zaidi, S.H.M., Nabeela, Khan, A., Ayub, K., Yar, M., Hashmi, M.A., Yawer, M.A., Zia, M.A.(2021). Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study . Molecular Catalysis. 509.

Jadoon, T., Mahmood, T., Ayub, K.(2021). DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes . Journal of Physics and Chemistry of Solids. 153.

Khurshid Ayub, Asmat Ullah Khan, Rasheed Ahmad Khera, Naveed Anjum, Rao Aqil Shehzad, Saleem Iqbal, Javed Iqbal (2021). DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties . RSC Advances.

Ayub, Khurshid, Khan, Asmat Ullah, Muhammad, Shabbir, Khera, Rasheed Ahmad, Shehzad, Rao Aqil, Iqbal, Javed (2021). DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties . Optik - International Journal for Light and Electron Optics.

Khan, A.U., Khera, R.A., Anjum, N., Shehzad, R.A., Iqbal, S., Ayub, K., Iqbal, J.(2021). DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties . RSC Advances. 11. (14). p. 7779-7789.

Mehboob, M.Y., Hussain, F., Hussain, R., Ali, S., Irshad, Z., Adnan, M., Ayub, K.(2021). Designing of Inorganic Al₁₂N₁₂Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials . Journal of Computational Biophysics and Chemistry. 20. (4). p. 359-375.

Mehboob, M.Y., Khan, M.U., Hussain, R., Ayub, K., Sattar, A., Ahmad, M.K., Irshad, Z., Saira, Adnan, M.(2021). Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 244.

Ayub, Khurshid, Sajid, Hasnain, Khan, Sidra, Mahmood, Tariq (2021). Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study . Journal of Molecular Modeling.

S. M. Aljohani, A., Abu-Izneid, T., Ali Shah, Z., Rashid, U., Ayub, K., Rauf, A., Muhammad, N., Alhumaydhi, F.A., Asghar, M., Mubarak, M.S., et al.(2021). Density functional theory, molecular docking and in vivo muscle relaxant, sedative, and analgesic studies of indanone derivatives isolated from Heterophragma adenophyllum . Journal of Biomolecular Structure and Dynamics. 39. (17). p. 6488-6499.

Ayub, Khurshid, Aljohani, Abdullah S. M., Abu-Izneid, Tareq, Shah, Zafar Ali, Rashid, Umer, Rauf, Abdur, Muhammad, Naveed, Alhumaydhi, Fahad A., Asghar, Maria, Mubarak, Mohammad S., et al. (2021). Density functional theory, molecular docking and<i>in vivo</i>muscle relaxant, sedative, and analgesic studies of indanone derivatives isolated from<i>Heterophragma adenophyllum</i> . Journal of Biomolecular Structure and Dynamics.

Khan, A.U., Muhammad, S., Khera, R.A., Shehzad, R.A., Ayub, K., Iqbal, J.(2021). DFT study of superhalogen (AlF₄) doped boron nitride for tuning their nonlinear optical properties . Optik. 231.

Ayub, Khurshid, Abbas, Saghir, Rashid, Faisal, Ulker, Emine, Zaib, Sumera, Ullah, Sana, Nadeem, Muhammad Arif, Yousuf, Sammer, Ludwig, Ralf, Ali, Saqib, et al. (2021). Anticancer evaluation of a manganese complex on HeLa and MCF-7 cancer cells: design, deterministic solvothermal synthesis approach, Hirshfeld analysis, DNA binding, intracellular reactive oxygen species production, electrochemical characterization and density functional theory . Journal of Biomolecular Structure and Dynamics.

Ayub, Khurshid, Jadoon, Tabish, Mahmood, Tariq (2021). DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes . Journal of Physics and Chemistry of Solids.

Asif, M., Sajid, H., Ayub, K., Gilani, M.A., Akhter, M.S., Mahmood, T.(2021). Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach . Journal of Molecular Modeling. 27. (9).

Khurshid Ayub, Annum Ahsan, Saima Khan, Mazhar Amjad Gilani (2021). Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response . RSC Advances.

Sajid, H., Khan, S., Ayub, K., Mahmood, T.(2021). Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study . Journal of Molecular Modeling. 27. (4).

Ayub, Khurshid, Mehboob, Muhammad Yasir, Hussain, Fakhar, Hussain, Riaz, Ali, Shaukat, Irshad, Zobia, Adnan, Muhammad (2021). Designing of Inorganic Al₁₂N₁₂ Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials . Journal of Computational Biophysics and Chemistry.

Ayub, Khurshid, Younas, Faiza, Mehboob, Muhammad Yasir, Hussain, Riaz, Umar, Ali, Khan, Muhammad Usman, Irshad, Zobia, Adnan, Muhammad (2021). Efficient Cu Decorated Inorganic B₁₂P₁₂ Nanoclusters for Sensing Toxic COCl₂ Gas: A Detailed DFT Study . Journal of Computational Biophysics and Chemistry.

Khurshid Ayub, Zulqarnain Chaughtai, Muhammad Ali Hashmi, Muhammad Yar(2021). Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller . Physical Chemistry Chemical Physics. Royal Society of Chemistry ({RSC})

Ayub, Khurshid, Asif, Misbah, Sajid, Hasnain, Gilani, Mazhar Amjad, Akhter, Mohammed Salim, Mahmood, Tariq (2021). Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach . Journal of Molecular Modeling.

Younas, F., Mehboob, M.Y., Ayub, K., Hussain, R., Umar, A., Khan, M.U., Irshad, Z., Adnan, M.(2021). Efficient Cu Decorated Inorganic B₁₂P₁₂ Nanoclusters for Sensing Toxic COCl₂Gas: A Detailed DFT Study . Journal of Computational Biophysics and Chemistry. 20. (1). p. 85-97.

Ayub, Khurshid, Hussain, Shahid, Chatha, Shahzad Ali Shahid, Hussain, Abdullah Ijaz, Hussain, Riaz, Mehboob, Muhammad Yasir, Mansha, Asim, Shahzad, Nabeel (2021). In Silico Designing of Mg₁₂O₁₂ Nanoclusters with a Late Transition Metal for NO₂ Adsorption: An Efficient Approach toward the Development of NO₂ Sensing Materials . ACS Omega.

Ahsin, A., Ayub, K.(2021). Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM₃M’ (M, M’=Li, Na, K) . Journal of Molecular Graphics and Modelling. 109.

Ayub, Khurshid, Ullah, Faizan, Gilani, Mazhar Amjad, Imran, Muhammad, Mahmood, Tariq (2021). C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach . Computational and Theoretical Chemistry.

Ayub, Khurshid, Ahsan, Annum, Khan, Saima, Gilani, Mazhar Amjad (2021). Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response . RSC Advances.

Ayub, Khurshid, Khan, Asmat Ullah, Khera, Rasheed Ahmad, Anjum, Naveed, Shehzad, Rao Aqil, Iqbal, Saleem, Iqbal, Javed (2021). DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties . RSC Advances.

Ullah, F., Ayub, K., Mahmood, T.(2021). High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight . International Journal of Hydrogen Energy. 46. (76). p. 37814-37823.

Khaliq, F., Ayub, K., Mahmood, T., Muhammad, S., Tabassum, S., Gilani, M.A.(2021). First example of lanthanum as dopant on Al₁₂N₁₂ and Al₁₂P₁₂ nanocages for improved electronic and nonlinear optical properties with high stability . Materials Science in Semiconductor Processing. 135.

Shehzad, R.A., Iqbal, J., Ayub, K., Nawaz, F., Muhammad, S., Ayub, A.R., Iqbal, S.(2021). Enhanced linear and nonlinear optical response of superhalogen (Al₇) doped graphitic carbon nitride (g-C₃N₄) . Optik. 226.

Sajid, H., Malik, S., Rashid, U., Mahmood, T., Ayub, K.(2021). Hydrogen adsorption on Ge₅²⁻, Ge₉²⁻ and Sn₉²⁻ Zintl clusters: A DFT study . Computational and Theoretical Chemistry. 1199.

Chaughtai, Z., Hashmi, M.A., Yar, M., Ayub, K.(2021). Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller . Physical Chemistry Chemical Physics. 23. (14). p. 8557-8570.

Sajid, H., Asif, M., Ayub, K., Gilani, M.A., Akhter, M.S., Mahmood, T.(2021). Novel microporous B₆N₆ covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome . Surfaces and Interfaces. 27.

Khaliq, F., Mahmood, T., Ayub, K., Tabassum, S., Gilani, M.A.(2021). Exploring Li₄N and Li₄O superalkalis as efficient dopants for the Al₁₂N₁₂ nanocage to design high performance nonlinear optical materials with high thermodynamic stability . Polyhedron. 200.

Ullah, F., Irshad, S., Khan, S., Hashmi, M.A., Ludwig, R., Mahmood, T., Ayub, K.(2021). Nonlinear optical response of first-row transition metal doped Al₁₂P₁₂ nanoclusters; a first-principles study . Journal of Physics and Chemistry of Solids. 151.

Ayub, Khurshid, Jadoon, Tabish, Ahsin, Atazaz, Ullah, Faizan, Mahmood, Tariq (2021). Adsorption mechanism of <i>p</i>- aminophenol over silver-graphene composite: A first principles study . Journal of Molecular Liquids.

Ayub, Khurshid, Chaughtai, Zulqarnain, Hashmi, Muhammad Ali, Yar, Muhammad (2021). Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller . Physical Chemistry Chemical Physics.

Ayub, Khurshid, Kosar, Naveen, Tahir, Hira, Gilani, Mazhar Amjad, Arshad, Muhammad, Mahmood, Tariq (2021). Impact of even number of alkaline earth metal doping on the NLO response of C₂₀ nanocluster; a DFT outcome . Computational and Theoretical Chemistry.

Baloach, R., Ayub, K., Mahmood, T., Asif, A., Tabassum, S., Gilani, M.A.(2021). A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability . Journal of Inorganic and Organometallic Polymers and Materials. 31. (7). p. 3062-3076.

Ayub, Khurshid, Mehboob, Muhammad Yasir, Khan, Muhammad Usman, Hussain, Riaz, Sattar, Abdul, Ahmad, Muhammad Kaleem, Irshad, Zobia, Saira, Adnan, Muhammad (2021). Designing of benzodithiophene core-based smallmolecular acceptors for efficient non-fullerene organic solar cells . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Ahsan, A., Khan, S., Gilani, M.A., Ayub, K.(2021). Endohedral metallofullerene electrides of Ca₁₂O₁₂with remarkable nonlinear optical response . RSC Advances. 11. (3). p. 1569-1580.

Kosar, N., Tahir, H., Ayub, K., Gilani, M.A., Arshad, M., Mahmood, T.(2021). Impact of even number of alkaline earth metal doping on the NLO response of C₂₀ nanocluster; a DFT outcome . Computational and Theoretical Chemistry. 1204.

Asif, M., Sajid, H., Ullah, F., Khan, S., Ayub, K., Amjad Gilani, M., Arshad, M., Salim Akhter, M., Mahmood, T.(2021). Quantum chemical study on sensing of NH₃, NF₃, NCl₃ and NBr₃ by using cyclic tetrapyrrole . Computational and Theoretical Chemistry. 1199.

Muhammad, S., Lai, C.-H., Al-Sehemi, A.G., Alshahrani, T., Iqbal, J., Ayub, K.(2021). Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach . Journal of Molecular Graphics and Modelling. 102.

Ullah, F., Ayub, K., Gilani, M.A., Imran, M., Mahmood, T.(2021). C₁₀F as a potential anode material for alkali-ion batteries; a quantum chemical approach . Computational and Theoretical Chemistry. 1206.

Irshad, S., Ullah, F., Khan, S., Ludwig, R., Mahmood, T., Ayub, K.(2021). First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study . Optics and Laser Technology. 134.

Ayub, Khurshid, Khan, Palwasha, Jamshaid, Muhammad, Tabassum, Sobia, Perveen, Shagufta, Mahmood, Tariq, Yang, Jucai, Gilani, Mazhar Amjad (2021). Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitors . Journal of Molecular Liquids.

Ayub, Khurshid, Ahsin, Atazaz (2021). Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response . Journal of Molecular Graphics and Modelling.

Yousaf, I., Khera, R.A., Iqbal, J., Gul, S., Jabeen, S., Ihsan, A., Ayub, K.(2021). Isatin-derived non-fullerene acceptors for efficient organic solar cells . Materials Science in Semiconductor Processing. 121.

Ayub, Khurshid, Rasool, Faiz, Khalid, Muhammad, Yar, Muhammad, Tariq, Muhammad, Hussain, Ajaz, Lateef, Mehreen, Kashif, Muhammad, Iqbal, Sana (2021). Facile synthesis, DNA binding, Urease inhibition, anti-oxidant, molecular docking and DFT studies of <i>3</i>-(<i>3-Bromo-phenyl</i>)-<i>1</i>-(<i>2-trifluoromethyl-phenyl</i>)-<i>propenone and 3</i>-(<i>3-Bromo-5 chloro-phenyl</i>)-<i>1</i>-(<i>2-trifluoromethyl-phenyl</i>)-<i>propenone</i> . Journal of Molecular Liquids.

Mkrtchyan, S., Jakubczyk, M., Lanka, S., Yar, M., Ayub, K., Shkoor, M., Pittelkow, M., Iaroshenko, V.O.(2021). Mechanochemical Transformation of CF₃ Group: Synthesis of Amides and Schiff Bases . Advanced Synthesis and Catalysis. 363. (24). p. 5448-5460.

Ayub, Khurshid, Irshad, Sundus, Ullah, Faizan, Khan, Saima, Ludwig, Ralf, Mahmood, Tariq (2021). First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study . Optics & Laser Technology.

Rasool, F., Khalid, M., Yar, M., Ayub, K., Tariq, M., Hussain, A., Lateef, M., Kashif, M., Iqbal, S.(2021). Facile synthesis, DNA binding, Urease inhibition, anti-oxidant, molecular docking and DFT studies of 3-(3-Bromo-phenyl)-1-(2-trifluoromethyl-phenyl)-propenone and 3-(3-Bromo-5 chloro-phenyl)-1-(2-trifluoromethyl-phenyl)-propenone . Journal of Molecular Liquids. 336.

Ayub, Khurshid, Khan, Sidra, Sajid, Hasnain, Mahmood, Tariq (2021). Sensing of toxic Lewisite (L-1, L-2, and L-3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis . Journal of Physical Organic Chemistry.

Ayub, Khurshid, Khaliq, Faiqa, Mahmood, Tariq, Tabassum, Sobia, Gilani, Mazhar Amjad (2021). Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability . Polyhedron.

Ayub, Khurshid, Asif, Misbah, Sajid, Hasnain, Ullah, Faizan, Khan, Sidra, Gilani, Mazhar Amjad, Arshad, Muhammad, Akhter, Mohammed Salim, Mahmood, Tariq (2021). Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole . Computational and Theoretical Chemistry.

Khan, S., Sajid, H., Ayub, K., Mahmood, T.(2021). Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis . Journal of Physical Organic Chemistry. 34. (5).

Ayub, Khurshid, Sajid, Hasnain, Ullah, Faizan, Khan, Sidra, Arshad, Muhammad, Mahmood, Tariq (2021). Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach . RSC Advances.

Sajid, H., Ullah, F., Khan, S., Ayub, K., Arshad, M., Mahmood, T.(2021). Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach . RSC Advances. 11. (7). p. 4118-4128.

Ayub, Khurshid, Shehzad, Rao Aqil, Iqbal, Javed, Nawaz, Faisal, Muhammad, Shabbir, Ayub, Ali Raza, Iqbal, Saleem (2021). Enhanced linear and nonlinear optical response of superhalogen (Al₇) doped graphitic carbon nitride (g-C₃N₄) . Optik - International Journal for Light and Electron Optics.

Ayub, Khurshid, Khan, Saima, Gilani, Mazhar Amjad, Munsif, Sajida, Muhammad, Shabbir, Ludwig, Ralf (2021). Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Bibi, Tamseela, Jadoon, Tabish, Muhammad, Shabbir (2021). Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Sajid, Hasnain, Malik, Sana, Rashid, Umer, Mahmood, Tariq (2021). Hydrogen adsorption on Ge-5(2-) , Ge-9(2-) and Sn-9(2-) Zintl clusters: A DFT study . Computational and Theoretical Chemistry.

Khan, P., Jamshaid, M., Tabassum, S., Perveen, S., Mahmood, T., Ayub, K., Yang, J., Gilani, M.A.(2021). Exploring the interaction of ionic liquids with Al₁₂N₁₂ and Al₁₂P₁₂ nanocages for better electrode-electrolyte materials in super capacitors . Journal of Molecular Liquids. 344.

Ahsin, A., Ayub, K.(2021). Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response . Journal of Molecular Graphics and Modelling. 106.

Khan, S., Gilani, M.A., Munsif, S., Muhammad, S., Ludwig, R., Ayub, K.(2021). Inorganic electrides of alkali metal doped Zn₁₂O₁₂ nanocage with excellent nonlinear optical response . Journal of Molecular Graphics and Modelling. 106.

Bary, G., Jamil, M.I., Arslan, M., Ghani, L., Ahmed, W., Ahmad, H., Zaman, G., Ayub, K., Sajid, M., Ahmad, R., et al.(2021). Regio- and stereoselective functionalization of alkenes with emphasis on mechanistic insight and sustainability concerns . Journal of Saudi Chemical Society. 25. (7).

Sohail, M., Khaliq, F., Mahmood, T., Ayub, K., Tabassum, S., Gilani, M.A.(2021). Influence of bi-alkali metals doping over Al₁₂N₁₂ nanocage on stability and optoelectronic properties: A DFT investigation . Radiation Physics and Chemistry. 184.

Ayub, Khurshid, Yousaf, Irfan, Khera, Rasheed Ahmad, Iqbal, Javed, Gul, Sehrish, Jabeen, Sobia, Ihsan, Anaum (2021). Isatin-derived non-fullerene acceptors for efficient organic solar cells . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Ahsin, Atazaz (2021). Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M' (M, M'=Li, Na, K) . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Kosar, Naveen, Munsif, Sajida, Mahmood, Tariq (2021). Storage and permeation of hydrogen molecule, atom and ions (H+ and H-) through silicon carbide nanotube; a DFT approach . International Journal of Hydrogen Energy.

Ayub, Khurshid, Jadoon, Tabish, Mahmood, Tariq (2021). Silver cluster (Ag-6) decorated coronene as non-enzymatic sensor for glucose and H2O2 . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Kiran, Rida, Khera, Rasheed Ahmad, Khan, Asmat Ullah, Ayoub, Ayesha, Iqbal, Naseem, Iqbal, Javed (2021). Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene . Journal of Molecular Structure.

Ishaq, M., Gilani, M.A., Ahmad, F., Afzal, Z.M., Arshad, I., Bilad, M.R., Ayub, K., Khan, A.L.(2021). Theoretical and experimental investigation of CO₂ capture through choline chloride based supported deep eutectic liquid membranes . Journal of Molecular Liquids. 335.

Ayub, Khurshid, Hammud, Hassan H., McManus, Gregory J., Zaworotko, Michael J., Tabesh, Rola N., Ibrahim, Hairul Islam M., Ludwig, Ralf (2021). The co-crystal of copper(II) phenanthroline chloride complex hydrate with <i>p</i>-aminobenzoic acid: structure, cytotoxicity, thermal analysis, and DFT calculation . Monatshefte für Chemie - Chemical Monthly.

Kosar, N., Munsif, S., Ayub, K., Mahmood, T.(2021). Storage and permeation of hydrogen molecule, atom and ions (H⁺ and H⁻) through silicon carbide nanotube; a DFT approach . International Journal of Hydrogen Energy. 46. (13). p. 9163-9173.

Ayub, Khurshid, Sohail, Muhammad, Khaliq, Faiqa, Mahmood, Tariq, Tabassum, Sobia, Gilani, Mazhar Amjad (2021). Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation . Radiation Physics and Chemistry.

Jadoon, T., Ullah, F., Mahmood, T., Ayub, K.(2021). Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations . Materials Science in Semiconductor Processing. 134.

Ayub, Khurshid, Kosar, Naveen, Mahmood, Tariq (2021). Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Muhammad, Shabbir, Lai, Chin-Hung, Al-Sehemi, Abdullah G., Alshahrani, Thamraa, Iqbal, Javed (2021). Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach . Journal of Molecular Graphics and Modelling.

Bibi, T., Jadoon, T., Muhammad, S., Ayub, K.(2021). Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study . Journal of Molecular Graphics and Modelling. 107.

Kosar, N., Ayub, K., Mahmood, T.(2021). Surface functionalization of twisted graphene C₃₂H₁₅ and C₁₀₄H₅₂ derivatives with alkalis and superalkalis for NLO response; a DFT study . Journal of Molecular Graphics and Modelling. 102.

Ayub, Khurshid, Hanif, Ayesha, Kiran, Rida, Khera, Rasheed Ahmad, Ayoub, Ayesha, Iqbal, Javed (2021). Tuning the optoelectronic properties of superalkali doped phosphorene . Journal of Molecular Graphics and Modelling.

Rafiq, M., Ahmad Khera, R., Salim, M., Khalid, M., Ayub, K., Iqbal, J.(2021). Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications . Chemical Physics Letters. 782.

Ayub, Khurshid, Ahsin, Atazaz (2021). Theoretical investigation of superalkali clusters M₂OCN and M₂NCO (where M=Li, Na, K) as excess electron system with significant static and dynamic nonlinear optical response . Optik - International Journal for Light and Electron Optics.

Ayub, Khurshid, Kosar, Naveen, Ullah, Faizan, Rashid, Umer, Imran, Muhammad, Ahmed, Muhammad Naeem, Mahmood, Tariq (2021). Theoretical investigation of halides encapsulated Na@B 40 nanocages for potential applications as anodes for sodium ion batteries . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Sajid, Hasnain, Asif, Misbah, Gilani, Mazhar Amjad, Akhter, Mohammed Salim, Mahmood, Tariq (2021). Novel microporous B₆N₆ covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome . Surfaces and Interfaces.

Ayub, Khurshid, Khaliq, Faiqa, Mahmood, Tariq, Muhammad, Shabbir, Tabassum, Sobia, Gilani, Mazhar Amjad (2021). First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Ullah, Faizan, Mahmood, Tariq (2021). High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight . International Journal of Hydrogen Energy.

Ahsin, A., Shah, A.B., Ayub, K.(2021). Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; A DFT study . RSC Advances. 12. (1). p. 365-377.

Khurshid Ayub, Bilal Ahmad Farooqi, Ayesha Ashraf, Umar Farooq (2020). Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia . Polymers for Advanced Technologies.

Khurshid Ayub, Bilal Ahmad Farooqi, Muhammad Yar, Ayesha Ashraf, Umar Farooq(2020). Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach . Journal of Molecular Modeling. 26. (11). Springer Science and Business Media {LLC}

Khurshid Ayub, Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Tahsin Gulzar, Asim Mansha, Nabeel Shahzad(2020). Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials . ACS Omega. 5. (25). p. 15547--15556. American Chemical Society ({ACS})

Khurshid Ayub, Hasnain Sajid, Sidra Khan, Tariq Mahmood(2020). High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study . Microporous and Mesoporous Materials. 299. p. 110126. Elsevier {BV}

Khurshid Ayub, Muhammad Yar(2020). Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM . Microporous and Mesoporous Materials. 300. p. 110146. Elsevier {BV}

Khurshid Ayub, Shahid Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Ali Umar, Muhammad Usman Khan, Mahmood Ahmed, Muhammad Adnan(2020). Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study . ACS Omega. 5. (13). p. 7641--7650. American Chemical Society ({ACS})

Khurshid Ayub, Ayesha Ashraf, Umar Farooq, Bilal Ahmad Farooqi(2020). Electronic structure of polythiophene gas sensors for chlorinated analytes . Journal of Molecular Modeling. 26. (3). Springer Science and Business Media {LLC}

Khurshid Ayub, Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Shabbir Muhammad, Zaheer Ahmad (2020). Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 . Journal of Chemistry.

Khurshid Ayub, Naveen Kosar, Mazhar A. Gilani, Faheem Shah, Tariq Mahmood(2020). Benchmark approach to search of cost‐effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent . International Journal of Quantum Chemistry. 120. (4). Wiley

Synthesis, crystal structures, computational studies and α-amylase inhibition of three novel 1,3,4-oxadiazole derivatives <head> <META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent"> </head> . Journal of Molecular Structure.

Ayub, Khurshid, Hamdani, Syeda Shamila, Khan, Bilal Ahmad, Ahmed, Muhammad Naeem, Hameed, Shahid, Akhter, Kulsoom, Mahmood, Tariq (2020). Synthesis, crystal structures, computational studies and alpha-amylase inhibition of three novel 1,3,4-oxadiazole derivatives . Journal of Molecular Structure.

Ashraf, A., Farooq, U., Farooqi, B.A., Ayub, K.(2020). Electronic structure of polythiophene gas sensors for chlorinated analytes . Journal of Molecular Modeling. 26. (3).

Ayub, Khurshid, Kosar, Naveen, Gilani, Mazhar A., Shah, Faheem, Mahmood, Tariq (2020). Benchmark approach to search of cost-effective and accurate density functional for homolytic cleavage of CMg bond of Grignard reagent . International Journal of Quantum Chemistry.

Hussain, S., Shahid Chatha, S.A., Hussain, A.I., Hussain, R., Mehboob, M.Y., Gulzar, T., Mansha, A., Shahzad, N., Ayub, K.(2020). Designing Novel Zn-Decorated Inorganic B₁₂P₁₂Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO₂Sensing Materials . ACS Omega. 5. (25). p. 15547-15556.

Ayub, Khurshid, Yar, Muhammad, Hashmi, Muhammad Ali, Khan, Ayesha (2020). Carbon nitride 2-D surface as a highly selective electrochemical sensor for V-series nerve agents . Journal of Molecular Liquids.

Farooqi, B.A., Yar, M., Ashraf, A., Farooq, U., Ayub, K.(2020). Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach . Journal of Molecular Modeling. 26. (11).

Hamdani, S.S., Khan, B.A., Ahmed, M.N., Hameed, S., Akhter, K., Ayub, K., Mahmood, T.(2020). Synthesis, crystal structures, computational studies and α-amylase inhibition of three novel 1,3,4-oxadiazole derivatives . Journal of Molecular Structure. 1200.

Ayub, Khurshid, Ahsin, Atazaz, Ali, Akhtar (2020). Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Yar, Muhammad (2020). Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM . Microporous and Mesoporous Materials.

Ayub, Khurshid, Sajid, Hasnain, Khan, Sidra, Mahmood, Tariq (2020). High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study . Microporous and Mesoporous Materials.

Ayub, Khurshid, Ahsan, Annum (2020). Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency . Optics & Laser Technology.

Ayub, Khurshid, Hussain, Shahid, Chatha, Shahzad Ali Shahid, Hussain, Abdullah Ijaz, Hussain, Riaz, Mehboob, Muhammad Yasir, Gulzar, Tahsin, Mansha, Asim, Shahzad, Nabeel (2020). Designing Novel Zn-Decorated Inorganic B₁₂P₁₂ Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO₂ Sensing Materials . ACS Omega.

Khurshid Ayub, Riaz Hussain, Muhammad Saeed, Muhammad Yasir Mehboob, Saif Ullah Khan, Muhammad Usman Khan, Muhammad Adnan, Mahmood Ahmed, Javed Iqbal (2020). Density functional theory study of palladium cluster adsorption on a graphene support . RSC Advances.

Yar, M., Ayub, K.(2020). Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM . Microporous and Mesoporous Materials. 300.

Ayub, Khurshid, Farooqi, Bilal Ahmad, Ashraf, Ayesha, Farooq, Umar (2020). Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia . Polymers for Advanced Technologies.

Sajid, H., Ullah, F., Ayub, K., Mahmood, T.(2020). Cyclic versus straight chain oligofuran as sensor: A detailed DFT study . Journal of Molecular Graphics and Modelling. 97.

Ayub, Khurshid, Sajid, Hasnain, Ullah, Faizan, Mahmood, Tariq (2020). Cyclic versus straight chain oligofuran as sensor: A detailed DFT study . Journal of Molecular Graphics and Modelling.

Ahsin, A., Ali, A., Ayub, K.(2020). Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study . Journal of Molecular Graphics and Modelling. 101.

Ans, M., Paramasivam, M., Ayub, K., Ludwig, R., Zahid, M., Xiao, X., Iqbal, J.(2020). Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells . Journal of Molecular Liquids. 305.

Ayub, Khurshid, Ullah, Faizan, Kosar, Naveen, Arshad, Muhammad Nadeem, Gilani, Mazhar Amjad, Mahmood, Tariq (2020). Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response . Optics & Laser Technology.

Rad, A. S., Aali, E., Hallajian, S., Zangeneh, D., Tavakoli, M., Ayub, K., Peyravi, M. (2020). Enhancement in the mechanical property of NBR/PVC nanocomposite by using sulfur and electron beam curing in the presence of Cloisite 30B nanoclay . Journal of Macromolecular Science, Part A.

Ayub, Khurshid, Hussain, Riaz, Khan, Muhammad Usman, Mehboob, Muhammad Yasir, Khalid, Muhammad, Iqbal, Javed, Adnan, Muhammad, Ahmed, Mahmood, Atiq, Kainat, Mahmood, Khalid (2020). Enhancement in Photovoltaic Properties of <i>N</i>,<i>N</i>-diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells . ChemistrySelect.

Ahsan, A., Ayub, K.(2020). Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency . Optics and Laser Technology. 129.

Khan, S., Sajid, H., Ayub, K., Mahmood, T.(2020). Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses . Journal of Molecular Liquids. 316.

Khan, S., Yar, M., Kosar, N., Ayub, K., Arshad, M., Zahid, M.N., Mahmood, T.(2020). First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface . Computational and Theoretical Chemistry. 1191.

Ayub, Khurshid, Khan, Sidra, Yar, Muhammad, Kosar, Naveen, Arshad, Muhammad, Zahid, Muhammad Nauman, Mahmood, Tariq (2020). First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface . Computational and Theoretical Chemistry.

Hussain, R., Khan, M.U., Mehboob, M.Y., Khalid, M., Iqbal, J., Ayub, K., Adnan, M., Ahmed, M., Atiq, K., Mahmood, K.(2020). Enhancement in Photovoltaic Properties of N,N-diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells . ChemistrySelect. 5. (17). p. 5022-5034.

Jadoon, T., Mahmood, T., Ayub, K.(2020). Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol . Journal of Molecular Liquids. 306.

Ayub, Khurshid, Yar, Muhammad, Bilal Shah, Ahmed, Hashmi, Muhammad Ali (2020). Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives . New Journal of Chemistry.

Ayub, Khurshid, Jadoon, Tabish, Mahmood, Tariq (2020). Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol . Journal of Molecular Liquids.

Farooqi, B.A., Yar, M., Ashraf, A., Farooq, U., Ayub, K.(2020). Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives . European Polymer Journal. 138.

Ayub, Khurshid, Hussain, Riaz, Imran, Muhammad, Mehboob, Muhammad Yasir, Ali, Muhammad, Hussain, Riaz, Khan, Muhammad Usman, Yawer, Mirza Arfan, Saleem, Muhammad, Irfan, Ahmad (2020). Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages . Journal of Theoretical & Computational Chemistry.

Kosar, N., Ayub, K., Gilani, M.A., Shah, F., Mahmood, T.(2020). Benchmark approach to search of cost-effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent . International Journal of Quantum Chemistry. 120. (4).

Ayub, Khurshid, Ashraf, Ayesha, Farooq, Umar, Farooqi, Bilal Ahmad (2020). Electronic structure of polythiophene gas sensors for chlorinated analytes . Journal of Molecular Modeling.

Ayub, Khurshid, Khan, Sidra, Sajid, Hasnain, Mahmood, Tariq (2020). Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses . Journal of Molecular Liquids.

Ayub, Khurshid, Sajid, Hasnain, Mahmood, Tariq (2020). Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings . New Journal of Chemistry.

Munsif, S., Kosar, N., Hashmi, M.A., Mahmood, T., Gilani, M.A., Ayub, K.(2020). Synergic effect of pore size engineering and an applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defect-containing h-BN sheets . New Journal of Chemistry. 44. (19). p. 7891-7901.

Ayub, Khurshid, Khan, Sidra, Sajid, Hasnain, Mahmood, Tariq (2020). High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Tahir, Hira, Kosar, Naveen, Mahmood, Tariq (2020). Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C₂₀ fullerene . Journal of Molecular Liquids.

Ayub, Khurshid, Farooqi, Bilal Ahmad, Yar, Muhammad, Ashraf, Ayesha, Farooq, Umar (2020). Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives . European Polymer Journal.

Sajid, H., Ullah, F., Yar, M., Ayub, K., Mahmood, T.(2020). Superhalogen doping: A new and effective approach to design materials with excellent static and dynamic NLO responses . New Journal of Chemistry. 44. (38). p. 16358-16369.

Ayub, Khurshid, Ahsan, Annum (2020). Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant . Journal of Molecular Liquids.

Kosar, N., Shehzadi, K., Ayub, K., Mahmood, T.(2020). Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface: A DFT study . Optik. 218.

Kosar, N., Gul, S., Ayub, K., Bahader, A., Gilani, M.A., Arshad, M., Mahmood, T.(2020). Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages . Materials Chemistry and Physics. 242.

Ahmed, A., Hashmi, M.A., Ayub, K.(2020). Permeation selectivity of alkali metal ions through crown ether based ion channels . Journal of Molecular Liquids. 302.

Ayub, Khurshid, Farooqi, Bilal Ahmad, Yar, Muhammad, Ashraf, Ayesha, Farooq, Umar (2020). Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents . Journal of Molecular Graphics and Modelling.

Ali, Meesam, Danish, Muhammad, Tariq, Muhammad, Ahmad, Ayyaz, Ayub, Khurram Shahzad, Lyu, Shuguang (2020). Mechanistic insights into the degradation of trichloroethylene by controlled release nano calcium peroxide activated by iron species coupled with nano iron sulfide . Chemical Engineering Journal.

Hussain, S., Chatha, S.A.S., Hussain, A.I., Hussain, R., Mehboob, M.Y., Muhammad, S., Ahmad, Z., Ayub, K.(2020). Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂ . Journal of Chemistry. 2020.

Khurshid Ayub, Sajida Munsif, Naveen Kosar, Muhammad Ali Hashmi, Tariq Mahmood, Mazhar Amjad Gilani(2020). Synergic effect of pore size engineering and an applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defect-containing h-BN sheets . New Journal of Chemistry. Royal Society of Chemistry ({RSC})

Ayub, Khurshid, Ahmed, Arsalan, Hashmi, Muhammad Ali (2020). Permeation selectivity of alkali metal ions through crown ether based ion channels . Journal of Molecular Liquids.

Ayub, Khurshid, Kosar, Naveen, Shehzadi, Kiran, Mahmood, Tariq (2020). Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface: A DFT study . Optik - International Journal for Light and Electron Optics.

Sajjad, S., Hashmi, M.A., Mahmood, T., Ayub, K.(2020). Permeation of second row neutral elements through Al₁₂P₁₂ and B₁₂P₁₂ nanocages; a first-principles study . Journal of Molecular Graphics and Modelling. 101.

Yar, M., Hashmi, M.A., Ayub, K.(2020). The C₂N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX₃(X = Cl, Br, I) explosives . RSC Advances. 10. (53). p. 31997-32010.

Perveen, M., Nazir, S., Arshad, A.W., Khan, M.I., Shamim, M., Ayub, K., Khan, M.A., Iqbal, J.(2020). Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach . Biophysical Chemistry. 267.

Bibi, N., Kosar, N., Ayub, K., Mahmood, T.(2020). Theoretical investigation on radical anion promoted electrocyclization in photochromes . Journal of Molecular Graphics and Modelling. 97.

Ullah, F., Kosar, N., Ali, A., Maria, Mahmood, T., Ayub, K.(2020). Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study . Physica E: Low-Dimensional Systems and Nanostructures. 118.

Ahsan, A., Ayub, K.(2020). Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant . Journal of Molecular Liquids. 297.

Yar, M., Hashmi, M.A., Khan, A., Ayub, K.(2020). Carbon nitride 2-D surface as a highly selective electrochemical sensor for V-series nerve agents . Journal of Molecular Liquids. 311.

Ayub, Khurshid, Jilani, Faiza, Iqbal, Javed, Shahid, Iza, Yaseen, Muhammad, Mahr, Muhammad Shabir, Khalid, Muhammad (2020). Rational design of naphthalimide based small molecules non-fullerene acceptors for organic solar cells . Computational and Theoretical Chemistry.

Ayub, Khurshid, Perveen, Mehvish, Nazir, Sidra, Arshad, Ahmad Wahab, Khan, Muhammad Issa, Shamim, Maria, Khan, Muhammad Asif, Iqbal, Javed (2020). Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach . Biophysical Chemistry.

Ayub, Khurshid, Sajjad, Saira, Hashmi, Muhammad Ali, Mahmood, Tariq (2020). Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Sajid, Hasnain, Ullah, Faizan, Yar, Muhammad, Mahmood, Tariq (2020). Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses . New Journal of Chemistry.

Hussain, S., Hussain, R., Mehboob, M.Y., Chatha, S.A.S., Hussain, A.I., Umar, A., Khan, M.U., Ahmed, M., Adnan, M., Ayub, K.(2020). Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study . ACS Omega. 5. (13). p. 7641-7650.

Farooqi, B.A., Ashraf, A., Farooq, U., Ayub, K.(2020). Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia . Polymers for Advanced Technologies. 31. (12). p. 3351-3360.

Sajid, H., Khan, S., Ayub, K., Mahmood, T.(2020). High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study . Microporous and Mesoporous Materials. 299.

Ayub, Khurshid, Hussain, Shahid, Chatha, Shahzad Ali Shahid, Hussain, Abdullah Ijaz, Hussain, Riaz, Mehboob, Muhammad Yasir, Muhammad, Shabbir, Ahmad, Zaheer (2020). Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂ . Journal of Chemistry.

Hussain, R., Imran, M., Mehboob, M.Y., Ali, M., Hussain, R., Khan, M.U., Ayub, K., Yawer, M.A., Saleem, M., Irfan, A.(2020). Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al₁₂N₁₂nanocages . Journal of Theoretical and Computational Chemistry. 19. (8).

Rad, A.S., Aali, E., Hallajian, S., Zangeneh, D., Tavakoli, M., Ayub, K., Peyravi, M.(2020). Enhancement in the mechanical property of NBR/PVC nanocomposite by using sulfur and electron beam curing in the presence of Cloisite 30B nanoclay . Journal of Macromolecular Science, Part A: Pure and Applied Chemistry. 57. (2). p. 123-130.

Ayub, Khurshid, Hussain, Shahid, Hussain, Riaz, Mehboob, Muhammad Yasir, Chatha, Shahzad Ali Shahid, Hussain, Abdullah Ijaz, Umar, Ali, Khan, Muhammad Usman, Ahmed, Mahmood, Adnan, Muhammad (2020). Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study . ACS Omega.

Sajid, H., Ayub, K., Mahmood, T.(2020). Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings . New Journal of Chemistry. 44. (6). p. 2609-2618.

Ayub, Khurshid, Ans, Muhammad, Paramasivam, Mahalingavelar, Ludwig, Ralf, Zahid, Muhammad, Xiao, Xiudi, Iqbal, Javed (2020). Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells . Journal of Molecular Liquids.

Ayub, Khurshid, Ullah, Faizan, Kosar, Naveen, Ali, Asghar, Maria, Mahmood, Tariq (2020). Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response . Optik - International Journal for Light and Electron Optics.

Ayub, Khurshid, Sajjad, Saira, Ali, Akhtar, Mahmood, Tariq (2020). Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study . Journal of Molecular Graphics and Modelling.

Jilani, F., Iqbal, J., Shahid, I., Yaseen, M., Shabir Mahr, M., Khalid, M., Ayub, K.(2020). Rational design of naphthalimide based small molecules non-fullerene acceptors for organic solar cells . Computational and Theoretical Chemistry. 1187.

Ayub, Khurshid, Ullah, Faizan, Kosar, Naveen, Ali, Asghar, Maria, Mahmood, Tariq (2020). Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study . Physica E: Low-dimensional Systems and Nanostructures.

Ayub, Khurshid, Iqbal, Nafees, Ali, Syed Abid, Munir, Iqra, Khan, Saima, al-Rashida, Mariya, Islam, Muhammad, Shafiq, Zahid, Ludwig, Ralf, Hameed, Abdul (2020). Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation (vol 8, pg 1993, 2018) . RSC Advances.

Iqbal, N., Ali, S.A., Munir, I., Khan, S., Ayub, K., Al-Rashida, M., Islam, M., Shafiq, Z., Ludwig, R., Hameed, A.(2020). Erratum: Acridinedione as selective flouride ion chemosensor: A detailed spectroscopic and quantum mechanical investigation (RSC Advances (2018) 8 (1993-2003) DOI: 10.1039/C7RA11974G) . RSC Advances. 10. (7). p. 3992.

Ayub, Khurshid, Farooqi, Bilal Ahmad, Yar, Muhammad, Ashraf, Ayesha, Farooq, Umar (2020). Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach . Journal of Molecular Modeling.

Hussain, R., Saeed, M., Mehboob, M.Y., Khan, S.U., Usman Khan, M., Adnan, M., Ahmed, M., Iqbal, J., Ayub, K.(2020). Density functional theory study of palladium cluster adsorption on a graphene support . RSC Advances. 10. (35). p. 20595-20607.

Ullah, F., Kosar, N., Arshad, M.N., Gilani, M.A., Ayub, K., Mahmood, T.(2020). Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response . Optics and Laser Technology. 122.

Ullah, F., Kosar, N., Ali, A., Maria, Mahmood, T., Ayub, K.(2020). Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al₁₂N₁₂) with high chemical stability, improved electronic properties and large nonlinear optical response . Optik. 207.

Ayub, Khurshid, Ullah, Faizan, Mahmood, Tariq (2020). Remarkable second and third order nonlinear optical properties of organometallic C6Li6-M3O electrides . New Journal of Chemistry.

Ayub, Khurshid, Hussain, Riaz, Saeed, Muhammad, Mehboob, Muhammad Yasir, Khan, Saif Ullah, Khan, Muhammad Usman, Adnan, Muhammad, Ahmed, Mahmood, Iqbal, Javed (2020). Density functional theory study of palladium cluster adsorption on a graphene support . RSC Advances.

Ayub, Khurshid, Yar, Muhammad, Hashmi, Muhammad Ali (2020). The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3(X = Cl, Br, I) explosives . RSC Advances.

Sajjad, S., Ali, A., Mahmood, T., Ayub, K.(2020). Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study . Journal of Molecular Graphics and Modelling. 100.

Khurshid Ayub, Muhammad Yar, Ahmed Bilal Shah, Muhammad Ali Hashmi(2020). Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives . New Journal of Chemistry. Royal Society of Chemistry ({RSC})

Ayub, Khurshid, Ans, Muhammad, Xiao, Xiudi, Iqbal, Javed (2020). Tuning opto-electronic properties of alkoxy-induced based electron acceptors in infrared region for high performance organic solar cells . Journal of Molecular Liquids.

Khurshid Ayub, Faizan Ullah, Tariq Mahmood(2020). Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides . New Journal of Chemistry. Royal Society of Chemistry ({RSC})

Ayub, Khurshid, Kosar, Naveen, Gul, Saman, Bahader, Ali, Gilani, Mazhar Amjad, Arshad, Muhammad, Mahmood, Tariq (2020). Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages . Materials Chemistry and Physics.

Tahir, H., Kosar, N., Ayub, K., Mahmood, T.(2020). Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C₂₀ fullerene . Journal of Molecular Liquids. 305.

Kosar, N., Shehzadi, K., Ayub, K., Mahmood, T.(2020). Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response . Journal of Molecular Graphics and Modelling. 97.

Jadoon, T., Carter-Fenk, K., Siddique, M.B.A., Herbert, J.M., Hussain, R., Iqbal, S., Iqbal, J., Ayub, K.(2020). Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study . Journal of Molecular Liquids. 297.

Khan, S., Sajid, H., Ayub, K., Mahmood, T.(2020). High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study . Journal of Molecular Graphics and Modelling. 100.

Ayub, Khurshid, Bibi, Nadia, Kosar, Naveen, Mahmood, Tariq (2020). Theoretical investigation on radical anion promoted electrocyclization in photochromes . Journal of Molecular Graphics and Modelling.

Danish, M., Raza, M.A., Iftikhar, S., Mumtaz, M.W., Tahir, M.N., Rashid, U., Ayub, K.(2020). Synthesis, single-crystal X-ray diffraction, and in vitro biological evaluation of sodium, cobalt, and tin complexes of o-nitro-/o-methoxyphenylacetic acid: experimental and theoretical investigation . Monatshefte fur Chemie. 151. (11). p. 1727-1736.

Ayub, Khurshid, Munsif, Sajida, Kosar, Naveen, Hashmi, Muhammad Ali, Mahmood, Tariq, Gilani, Mazhar Amjad (2020). Synergic effect of pore size engineering and an applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defect-containing h-BN sheets . New Journal of Chemistry.

Ayub, Khurshid, Kosar, Naveen, Shehzadi, Kiran, Mahmood, Tariq (2020). Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response . Journal of Molecular Graphics and Modelling.

Khurshid Ayub, Muhammad Yar, Muhammad Ali Hashmi (2020). The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives . RSC Advances.

Yar, M., Bilal Shah, A., Hashmi, M.A., Ayub, K.(2020). Selective detection and removal of picric acid by C₂N surface from a mixture of nitro-explosives . New Journal of Chemistry. 44. (43). p. 18646-18655.

Ayub, Khurshid, Jadoon, Tabish, Carter-Fenk, Kevin, Siddique, Muhammad Bilal Ahmed, Herbert, John M., Hussain, Riaz, Iqbal, Sarosh, Iqbal, Javed (2020). Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study . Journal of Molecular Liquids.

Farooqi, B.A., Yar, M., Ashraf, A., Farooq, U., Ayub, K.(2020). Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents . Journal of Molecular Graphics and Modelling. 101.

Khurshid Ayub, Hasnain Sajid, Faizan Ullah, Muhammad Yar, Tariq Mahmood(2020). Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses . New Journal of Chemistry. Royal Society of Chemistry ({RSC})

Ayub, Khurshid, Danish, Muhammad, Raza, Muhammad Asam, Iftikhar, Sana, Mumtaz, Muhammad Waseem, Tahir, Muhammad Nawaz, Rashid, Umer (2020). Synthesis, single-crystal X-ray diffraction, and in vitro biological evaluation of sodium, cobalt, and tin complexes of o-nitro-/o-methoxyphenylacetic acid: experimental and theoretical investigation . Monatshefte für Chemie - Chemical Monthly.

Ans, M., Ayub, K., Xiao, X., Iqbal, J.(2020). Tuning opto-electronic properties of alkoxy-induced based electron acceptors in infrared region for high performance organic solar cells . Journal of Molecular Liquids. 298.

Ullah, F., Ayub, K., Mahmood, T.(2020). Remarkable second and third order nonlinear optical properties of organometallic C₆Li₆-M₃O electrides . New Journal of Chemistry. 44. (23). p. 9822-9829.

Khurshid Ayub, Ayesha Ashraf, Kevin Carter-Fenk, John M. Herbert, Bilal Ahmad Farooqi, Umar Farooq(2019). Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study . The Journal of Physical Chemistry C. 123. (49). p. 29556--29570. American Chemical Society ({ACS})

Khurshid Ayub, Fazl-i-Sattar, Arsalan Ahmed, Habib Ullah, Zakir Ullah, Muhammad Tariq(2019). External stimulus controlled recombination of hydrogen in photochromic dithienylethene frustrated lewis pairs . International Journal of Hydrogen Energy. 44. (59). p. 31141--31152. Elsevier {BV}

Khurshid Ayub, Kiran Shehzadi, Tariq Mahmood(2019). Theoretical study on design of novel superalkalis doped graphdiyne: A new donor–acceptor (D-π-A) strategy for enhancing NLO response . Applied Surface Science. 492. p. 255--263. Elsevier {BV}

Khurshid Ayub, Hasnain Sajid, Muhammad Arshad, Tariq Mahmood(2019). Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine) . Computational and Theoretical Chemistry. 1163. p. 112509. Elsevier {BV}

Khurshid Ayub, Saira Sajjad, Muhammad Ali Hashmi, Tariq Mahmood(2019). Density functional theory study of structural, electronic and CO adsorption properties of anionic Scn− (n = 2–13) clusters . Computational and Theoretical Chemistry. 1163. p. 112511. Elsevier {BV}

Khurshid Ayub, Faizan Ullah, Naveen Kosar, Tariq Mahmood(2019). Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study . Applied Surface Science. 483. p. 1118--1128. Elsevier {BV}

Khurshid Ayub, Nadeem S. Sheikh, Muhammad Ali Hashmi, Sajida Munsif, Mazhar Amjad Gilani, Mohammed A. Alkhalifah, Afsar Khan(2019). Dihydroazulene-vinylheptafulvene based photoswitchable lewis pairs for tunable H2 activation . International Journal of Hydrogen Energy. 44. (29). p. 14780--14795. Elsevier {BV}

Khurshid Ayub, Shakeel Ahmad Khan, Sammia Shahid, Sadia Kanwal, Komal Rizwan, Tariq Mahmood(2019). Synthesis of novel metal complexes of 2-((phenyl (2-(4-sulfophenyl) hydrazono) methyl) diazenyl) benzoic acid formazan dyes: Characterization, antimicrobial and optical properties studies on leather . Journal of Molecular Structure. 1175. p. 73--89. Elsevier {BV}

Saima, B., Wang, Y.A., Hussain, R., Muhammad, S., Ayub, K.(2019). Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway . Journal of Molecular Modeling. 25. (8).

Ayub, Khurshid, Ans, Muhammad, Iqbal, Javed, Ali, Ehsan, Eliasson, Bertil (2019). Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells . Materials Science in Semiconductor Processing.

Butt, A.F., Ahmed, M.N., Bhatti, M.H., Choudhary, M.A., Ayub, K., Tahir, M.N., Mahmood, T.(2019). Synthesis, structural properties, DFT studies, antimicrobial activities and DNA binding interactions of two newly synthesized organotin(IV) carboxylates . Journal of Molecular Structure. 1191. p. 291-300.

Suhail, F., Batool, M., Din, M.I., Khan, M.A., Ayub, K., Tabassum, S., Shah, A.T.(2019). Synthesis and characterization of immobilized 1-(1,3-diphenyl-5-hydroxy-1H-pyrazol-4-yl)ethanone on silica gel and its use for aqueous heavy metal removal . Desalination and Water Treatment. 142. p. 213-224.

Saima, B., Khan, N., Al-Faiyz, Y.S.S., Ludwig, R., Rehman, W., Habib-ur-Rehman, M., Sheikh, N.S., Ayub, K.(2019). Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches . Journal of Molecular Graphics and Modelling. 88. p. 261-272.

Ayub, Khurshid, Butt, Arshad Farooq, Ahmed, Muhammad Naeem, Bhatti, Moazzam Hussain, Choudhary, Muhammad Aziz, Tahir, Muhammad Nawaz, Mahmood, Tariq (2019). Synthesis, structural properties, DFT studies, antimicrobial activities and DNA binding interactions of two newly synthesized organotin(IV) carboxylates . Journal of Molecular Structure.

Ayub, Khurshid, Ans, Muhammad, Iqbal, Javed, Eliasson, Bertil, Saif, Muhammad Jawwad (2019). Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells . Computational Materials Science.

Ayub, Khurshid, Ullah, Faizan, Kosar, Naveen, Gilani, Mazhar Amjad, Mahmood, Tariq (2019). Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response . New Journal of Chemistry.

Ullah, F., Kosar, N., Ayub, K., Gilani, M.A., Mahmood, T.(2019). Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response . New Journal of Chemistry. 43. (15). p. 5727-5736.

Ayub, Khurshid, Al Khan, Shahid, Adhikari, Achyut, Farooq, Aliya, Mahar, Saima, Qureshi, Muhammad Nasimullah, Rauf, Abdur, Khan, Sher Bahadar, Ludwig, Ralf, Mahmood, Tariq (2019). Isolation, characterization and DFT studies of epoxy ring containing new withanolides from Withania coagulans Dunal . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Ayub, Khurshid, Rad, Ali Shokuhi (2019). Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals . Applied Physics A Solids and Surfaces.

Ayub, Khurshid, Rahman, Taj Ur, Zeb, Muhammad Aurang, Pu, De-Bing, Liaqat, Wajiha, Xiao, Wei-Lie, Mahmood, Tariq, Sajid, Muhammad, Hussain, Riaz (2019). Density functional theory, molecular docking and bioassay studies on (<i>S</i>)-2-hydroxy-N-(2<i>S</i>,3<i>S</i>,4<i>R</i>,<i>E</i>)-1,3,4 trihydroxyicos-16-en-2-yl) tricosanamide . Heliyon.

Ayub, Khurshid, Sajid, Hasnain, Mahmood, Tariq, Mahmood, Mian H. R. (2019). Comparative investigation of sensor application of polypyrrole for gaseous analytes . Journal of Physical Organic Chemistry.

Khan, S.A., Adhikari, A., Ayub, K., Farooq, A., Mahar, S., Qureshi, M.N., Rauf, A., Khan, S.B., Ludwig, R., Mahmood, T.(2019). Isolation, characterization and DFT studies of epoxy ring containing new withanolides from Withania coagulans Dunal . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 217. p. 113-121.

Danish, M., Bibi, A., Gilani, K., Raza, M.A., Ashfaq, M., Arshad, M.N., Asiri, A.M., Ayub, K.(2019). Antiradical, antimicrobial and enzyme inhibition evaluation of sulfonamide derived esters; synthesis, X-Ray analysis and DFT studies . Journal of Molecular Structure. 1175. p. 379-388.

Ans, M., Ayub, K., Muhammad, S., Iqbal, J.(2019). Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells . Computational and Theoretical Chemistry. 1161. p. 26-38.

Ayub, Khurshid, Sajid, Hasnain, Mahmood, Tariq (2019). A comprehensive DFT study on the sensing abilities of cyclic oligothiophenes (nCTs) . New Journal of Chemistry.

Ashraf, A., Carter-Fenk, K., Herbert, J.M., Farooqi, B.A., Farooq, U., Ayub, K.(2019). Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study . Journal of Physical Chemistry C. 123. (49). p. 29556-29570.

Kumar, S., Muhammad, S., Koh, J., Khalid, M., Ayub, K.(2019). A combined experimental and computational study of 2,2'-(diazene-1,2-diylbis(4,1-phenylene))bis(6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione): Synthesis, optical and nonlinear optical properties . Optik. 192.

Ayub, Khurshid, Sajjad, Saira, Hashmi, Muhammad Ali, Mahmood, Tariq (2019). Density functional theory study of structural, electronic and CO adsorption properties of anionic Sc-n(-) (n=2-13) clusters . Computational and Theoretical Chemistry.

Talib, S.H., Hussain, S., Muhammad, S., Baskaran, S., Iqbal, J., Ayub, K.(2019). Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study . Journal of Molecular Modeling. 25. (9).

Ans, M., Iqbal, J., Eliasson, B., Saif, M.J., Javed, H.M.A., Ayub, K.(2019). Designing of non-fullerene 3D star-shaped acceptors for organic solar cells . Journal of Molecular Modeling. 25. (5).

Ayub, Khurshid, Ashraf, Ayesha, Carter-Fenk, Kevin, Herbert, John M., Farooqi, Bilal Ahmad, Farooq, Umar (2019). Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study . The Journal of Physical Chemistry C.

Ayub, Khurshid, Khan, Shakeel Ahmad, Shahid, Sammia, Kanwal, Sadia, Rizwan, Komal, Mahmood, Tariq (2019). Synthesis of novel metal complexes of 2-((phenyl (2-(4-sulfophenyl) hydrazono) methyl) diazenyl) benzoic acid formazan dyes: Characterization, antimicrobial and optical properties studies on leather . Journal of Molecular Structure.

Ayub, Khurshid, Kumar, Santosh, Muhammad, Shabbir, Koh, Joonseok, Khalid, Muhammad (2019). A combined experimental and computational study of 2,2′-(diazene-1,2-diylbis(4,1-phenylene))bis(6-(butylamino)-1H-benzo [de]isoquinoline-1,3(2H)-dione): Synthesis, optical and nonlinear optical properties . Optik - International Journal for Light and Electron Optics.

Ayub, Khurshid, Shehzadi, Kiran, Mahmood, Tariq (2019). Theoretical study on design of novel superalkalis doped graphdiyne: A new donor-acceptor (D-pi-A) strategy for enhancing NLO response . Applied Surface Science.

Ayub, Khurshid, Sajid, Hasnain, Arshad, Muhammad, Mahmood, Tariq (2019). Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine) . Computational and Theoretical Chemistry.

Ayub, Khurshid, Fazl-i-Sattar, Ahmed, Arsalan, Ullah, Habib, Ullah, Zakir, Tariq, Muhammad (2019). External stimulus controlled recombination of hydrogen in photochromic dithienylethene frustrated lewis pairs . International Journal of Hydrogen Energy.

Fazl-i-Sattar, Ahmed, A., Ullah, H., Ullah, Z., Tariq, M., Ayub, K.(2019). External stimulus controlled recombination of hydrogen in photochromic dithienylethene frustrated lewis pairs . International Journal of Hydrogen Energy. 44. (59). p. 31141-31152.

Ayub, Khurshid, Danish, Muhammad, Bibi, Ayesha, Gilani, Khola, Raza, Muhammad Asam, Ashfaq, Muhammad, Arshad, Muhammad Nadeem, Asiri, Abdullah Mohamed (2019). Antiradical, antimicrobial and enzyme inhibition evaluation of sulfonamide derived esters; synthesis, X-Ray analysis and DFT studies . Journal of Molecular Structure.

Kosar, N., Ayub, K., Gilani, M.A., Mahmood, T.(2019). Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy . Journal of Molecular Modeling. 25. (2).

Ayub, Khurshid, Kosar, Naveen, Gilani, Mazhar Amjad, Mahmood, Tariq (2019). Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy . Journal of Molecular Modeling.

Rad, A.S., Ayub, K.(2019). Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals . Applied Physics A: Materials Science and Processing. 125. (6).

Ayub, Khurshid, Tariq, Amina, Nazir, Sidra, Arshad, Ahmad Wahab, Nawaz, Faisal, Iqbal, Javed (2019). DFT study of the therapeutic potential of phosphorene as a new drug-delivery system to treat cancer . RSC Advances.

Ayub, Khurshid, Ans, Muhammad, Muhammad, Shabbir, Iqbal, Javed (2019). Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells . Computational and Theoretical Chemistry.

Ayub, Khurshid, Kosar, Naveen, Mahmood, Tariq, Tabassum, Sobia, Arshad, Muhammad, Gilani, Mazhar Amjad (2019). Doping superalkali on Zn₁₂O₁₂ nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials . Optics & Laser Technology.

Sajjad, S., Hashmi, M.A., Mahmood, T., Ayub, K.(2019). Density functional theory study of structural, electronic and CO adsorption properties of anionic Sc_n⁻ (n = 2–13) clusters . Computational and Theoretical Chemistry. 1163.

Ullah, F., Kosar, N., Ayub, K., Mahmood, T.(2019). Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study . Applied Surface Science. 483. p. 1118-1128.

Shehzadi, K., Ayub, K., Mahmood, T.(2019). Theoretical study on design of novel superalkalis doped graphdiyne: A new donor–acceptor (D-π-A) strategy for enhancing NLO response . Applied Surface Science. 492. p. 255-263.

Ayub, Khurshid, Ans, Muhammad, Iqbal, Javed, Bhatti, Ijaz Ahmad (2019). Designing dithienonaphthalene based acceptor materials with promising photovoltaic parameters for organic solar cells . RSC Advances.

Ans, M., Manzoor, F., Ayub, K., Nawaz, F., Iqbal, J.(2019). Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells . Journal of Molecular Modeling. 25. (8).

Ayub, Khurshid, Ullah, Faizan, Kosar, Naveen, Mahmood, Tariq (2019). Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study . Applied Surface Science.

Sajid, H., Ayub, K., Arshad, M., Mahmood, T.(2019). Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine) . Computational and Theoretical Chemistry. 1163.

Ayub, Khurshid, Khan, Shahid Ali, Maher, Saima, Naheed, Nadra, Maria, Mahmood, Tariq, Farooq, Aliya, Khan, Sher Bahadar, Shah, Zarbad (2019). Isolation, spectroscopic and density functional theory of two withanolide glycosides . Journal of Molecular Structure.

Sheikh, N.S., Hashmi, M.A., Munsif, S., Gilani, M.A., Alkhalifah, M.A., Khan, A., Ayub, K.(2019). Dihydroazulene-vinylheptafulvene based photoswitchable lewis pairs for tunable H₂ activation . International Journal of Hydrogen Energy. 44. (29). p. 14780-14795.

Sajid, H., Mahmood, T., Mahmood, M.H.R., Ayub, K.(2019). Comparative investigation of sensor application of polypyrrole for gaseous analytes . Journal of Physical Organic Chemistry. 32. (8).

Khan, S.A., Shahid, S., Kanwal, S., Rizwan, K., Mahmood, T., Ayub, K.(2019). Synthesis of novel metal complexes of 2-((phenyl (2-(4-sulfophenyl) hydrazono) methyl) diazenyl) benzoic acid formazan dyes: Characterization, antimicrobial and optical properties studies on leather . Journal of Molecular Structure. 1175. p. 73-89.

Ayub, Khurshid, Talib, Shamraiz Hussain, Hussain, Sajjad, Muhammad, Shabbir, Baskaran, Sambath, Iqbal, Javed (2019). Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study . Journal of Molecular Modeling.

Khan, S.A., Maher, S., Naheed, N., Maria, Mahmood, T., Ayub, K., Farooq, A., Khan, S.B., Shah, Z.(2019). Isolation, spectroscopic and density functional theory of two withanolide glycosides . Journal of Molecular Structure. 1177. p. 449-456.

Ayub, Khurshid, Sheikh, Nacieem S., Hashmi, Muhammad Ali, Munsif, Sajida, Gilani, Mazhar Amjad, Alkhalifah, Mohammed A., Khan, Afsar (2019). Dihydroazulene-vinylheptafulvene based photoswitchable lewis pairs for tunable H-2 activation . International Journal of Hydrogen Energy.

Kosar, N., Asgar, M., Ayub, K., Mahmood, T.(2019). Halides encapsulation in aluminum/boron phosphide nanoclusters: An effective strategy for high cell voltage in Na-ion battery . Materials Science in Semiconductor Processing. 97. p. 71-79.

Ayub, Khurshid, Ans, Muhammad, Iqbal, Javed, Eliasson, Bertil, Saif, Muhammad Jawwad, Javed, Hafiz Muhammad Asif (2019). Designing of non-fullerene 3D star-shaped acceptors for organic solar cells . Journal of Molecular Modeling.

Ayub, Khurshid, Ans, Muhammad, Bhatti, Ijaz Ahmad, Iqbal, Javed (2019). Designing indacenodithiophene based non-fullerene acceptors with a donor-acceptor combined bridge for organic solar cells . RSC Advances.

Kosar, N., Mahmood, T., Ayub, K., Tabassum, S., Arshad, M., Gilani, M.A.(2019). Doping superalkali on Zn₁₂O₁₂ nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials . Optics and Laser Technology. 120.

Ahmad, G., Rasool, N., Rizwan, K., Altaf, A.A., Rashid, U., Hussein, M.Z., Mahmood, T., Ayub, K.(2019). Role of pyridine nitrogen in palladium-catalyzed imine hydrolysis: A Case Study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl)methanimine . Molecules. 24. (14).

Ayub, Khurshid, Suhail, Farah, Batool, Madeeha, Din, Muhammad Imran, Khan, Misbahul Ain, Tabassum, Sobia, Shah, Asma Tufail (2019). Synthesis and characterization of immobilized 1-(1,3-diphenyl-5-hydroxy-1<i>H</i>-pyrazol-4-ypethanone on silica gel and its use for aqueous heavy metal removal . Desalination and Water Treatment.

Yar, M., Hashmi, M.A., Ayub, K.(2019). Nitrogenated holey graphene (C₂N) surface as highly selective electrochemical sensor for ammonia . Journal of Molecular Liquids. 296.

Ayub, Khurshid, Kosar, Naveen, Asgar, Moneeba, Mahmood, Tariq (2019). Halides encapsulation in aluminum/boron phosphide nanoclusters: An effective strategy for high cell voltage in Na-ion battery . Materials Science in Semiconductor Processing.

Ayub, Khurshid, Saima, Bibi, Khan, Nasir, Al-Faiyz, Yasair S. S., Ludwig, Ralf, Rehman, Wajid, Habib-ur-Rehman, Mian, Sheikh, Nadeem S. (2019). Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches . Journal of Molecular Graphics and Modelling.

Ayub, Khurshid, Ahmad, Gulraiz, Rasool, Nasir, Rizwan, Komal, Altaf, Ataf Ali, Rashid, Umer, Hussein, Mohd Zobir, Mahmood, Tariq (2019). Role of Pyridine Nitrogen in Palladium-Catalyzed Imine Hydrolysis: A Case Study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl)methanimine . Molecules.

Abbas, S., Ayub, K., Sohail, M., Ali, S., Ludwig, R., Nadeem, M.A., Muhammad, S.(2019). Synthesis, X-ray crystal structure and spin polarized DFT study of high spin Mn based metal-organic framework . Journal of Molecular Structure. 1175. p. 439-444.

Ayub, Khurshid, Ans, Muhammad, Manzoor, Farah, Nawaz, Faisal, Iqbal, Javed (2019). Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells . Journal of Molecular Modeling.

Ayub, Khurshid, Yar, Muhammad, Hashmi, Muhammad Ali (2019). Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia . Journal of Molecular Liquids.

Ans, M., Ayub, K., Bhatti, I.A., Iqbal, J.(2019). Designing indacenodithiophene based non-fullerene acceptors with a donor-acceptor combined bridge for organic solar cells . RSC Advances. 9. (7). p. 3605-3617.

Ans, M., Iqbal, J., Ayub, K., Ali, E., Eliasson, B.(2019). Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells . Materials Science in Semiconductor Processing. 94. p. 97-106.

Ayub, Khurshid, Saima, Bibi, Wang, Yan Alexander, Hussain, Riaz, Muhammad, Shabbir (2019). Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway . Journal of Molecular Modeling.

Ayub, Khurshid, Abbas, Saghir, Sohail, Manzar, Ali, Saqib, Ludwig, Ralf, Nadeem, Muhammad Arif, Muhammad, Shabbir (2019). Synthesis, X-ray crystal structure and spin polarized DFT study of high spin Mn based metal-organic framework . Journal of Molecular Structure.

Ans, M., Iqbal, J., Eliasson, B., saif, M.J., Ayub, K.(2019). Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells . Computational Materials Science. 159. p. 150-159.

Khurshid Ayub, Naveen Kosar, Tariq Mahmood(2018). Accurate theoretical method for homolytic cleavage of C Sn bond: A benchmark approach . Computational and Theoretical Chemistry. 1140. p. 134--144. Elsevier {BV}

Khurshid Ayub, Murtaza Madni, Muhammad Naeem Ahmed, Shahid Hameed, Syed Wadood Ali Shah, Umer Rashid, M.Nawaz Tahir, Tariq Mahmood(2018). Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei . Journal of Molecular Structure. 1168. p. 175--186. Elsevier {BV}

Khurshid Ayub, Ali Shokuhi Rad(2018). Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation . Computational and Theoretical Chemistry. 1138. p. 39--47. Elsevier {BV}

Khurshid Ayub, Sajida Munsif(2018). Permeability and storage ability of inorganic X12Y12 fullerenes for lithium atom and ion . Chemical Physics Letters. 698. p. 51--59. Elsevier {BV}

Gilani, M.A., Tabassum, S., Gul, U., Mahmood, T., Alharthi, A.I., Alotaibi, M.A., Geesi, M., Sheikh, R., Ayub, K.(2018). Copper-doped Al<inf>12</inf>N<inf>12</inf> nano-cages: potential candidates for nonlinear optical materials . Applied Physics A: Materials Science and Processing. 124. (1).

Ayub, Khurshid, Gilani, Mazhar Amjad, Tabassum, Sobia, Gul, Urooj, Mahmood, Tariq, Alharthi, Abdulrahman I., Alotaibi, Mshari A., Geesi, Mohammed, Sheikh, Rizwan (2018). Copper-doped Al₁₂N₁₂ nano-cages: potential candidates for nonlinear optical materials . Applied Physics A Solids and Surfaces.

Khurshid Ayub, Nafees Iqbal, Syed Abid Ali, Iqra Munir, Saima Khan, Mariya al-Rashida, Muhammad Islam, Zahid Shafiq, Ralf Ludwig, Abdul Hameed(2018). Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation . RSC Advances. 8. (4). p. 1993--2003. Royal Society of Chemistry ({RSC})

Hussain, R., Hussain, A.I., Chatha, S.A.S., Hussain, R., Hanif, U., Ayub, K.(2018). Density functional theory and surface reactivity study of bimetallic Ag<inf>n</inf>Y<inf>m</inf> (n+m = 10) clusters . Solid State Sciences. 80. p. 46-64.

Iqbal, N., Ali, S.A., Munir, I., Khan, S., Ayub, K., Al-Rashida, M., Islam, M., Shafiq, Z., Ludwig, R., Hameed, A.(2018). Acridinedione as selective flouride ion chemosensor: A detailed spectroscopic and quantum mechanical investigation . RSC Advances. 8. (4). p. 1993-2003.

Ayub, Khurshid, Hussain, Riaz, Hussain, Abdullah Ijaz, Chatha, Shahzad Ali Shahid, Hanif, Usman (2018). Density functional theory and surface reactivity study of bimetallic Ag_nY_m (n+m=10) clusters . Solid State Sciences.

Ayub, Khurshid, Iqbal, Nafees, Ali, Syed Abid, Munir, Iqra, Khan, Saima, al-Rashida, Mariya, Islam, Muhammad, Shafiq, Zahid, Ludwig, Ralf, Hameed, Abdul (2018). Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation . RSC Advances.

Ans, M., Iqbal, J., Ahmad, Z., Muhammad, S., Hussain, R., Eliasson, B., Ayub, K.(2018). Designing Three-dimensional (3D) Non-Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters . ChemistrySelect. 3. (45). p. 12797-12804.

Ayub, Khurshid, Ans, Muhammad, Iqbal, Javed, Ahmad, Zahoor, Muhammad, Shabbir, Hussain, Riaz, Eliasson, Bertil (2018). Designing Three-dimensional (3D) Non-Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters . ChemistrySelect.

Zara, Z., Iqbal, J., Iftikhar, S., Khan, S.U.-D., Haider, S., Eliasson, B., Ayub, K.(2018). Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells . Computational and Theoretical Chemistry. 1142. p. 45-56.

Ayub, Khurshid, Zara, Zeenat, Iqbal, Javed, Iftikhar, Sana, Khan, Salah Ud-Din, Haider, Sajjad, Eliasson, Bertil (2018). Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells . Computational and Theoretical Chemistry.

Kosar, N., Mahmood, T., Hafeez, F., Ayub, K.(2018). Detailed Mechanistic Study of Radical Mediated Chemoselective Phosphination of Aryl Halide . ChemistrySelect. 3. (40). p. 11302-11308.

Ayub, Khurshid, Kosar, Naveen, Mahmood, Tariq, Hafeez, Farhan (2018). Detailed Mechanistic Study of Radical Mediated Chemoselective Phosphination of Aryl Halide . ChemistrySelect.

Munsif, S., Ayub, K.(2018). Diffusion of alkali metal atoms (Li, Na, K) on aluminum nitride and boron nitride nanocages; a density functional theory study . Journal of Molecular Liquids. 259. p. 249-259.

Ayub, Khurshid, Munsif, Sajida (2018). Diffusion of alkali metal atoms (Li, Na, K) on aluminum nitride and boron nitride nanocages; a density functional theory study . Journal of Molecular Liquids.

Rizwan, K., Rasool, N., Rehman, R., Mahmood, T., Ayub, K., Rasheed, T., Ahmad, G., Malik, A., Khan, S.A., Akhtar, M.N., et al.(2018). Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies . Chemistry Central Journal. 12. (1).

Ayub, Khurshid, Rizwan, Komal, Rasool, Nasir, Rehman, Ravya, Mahmood, Tariq, Rasheed, Tahir, Ahmad, Gulraiz, Malik, Ayesha, Khan, Shakeel Ahmad, Akhtar, Muhammad Nadeem, et al. (2018). Facile synthesis of <i>N</i>- (4-bromophenyl)-1-(3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies . Chemistry Central Journal.

Sajid, H., Mahmood, T., Ayub, K.(2018). High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: A density functional theory study . Synthetic Metals. 235. p. 49-60.

Ayub, Khurshid, Sajid, Hasnain, Mahmood, Tariq (2018). High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: A density functional theory study . Synthetic Metals.

Rad, A.S., Ayub, K.(2018). How can nickel decoration affect H <inf>2</inf> adsorption on B <inf>12</inf> P <inf>12</inf> nano-heterostructures? . Journal of Molecular Liquids. 255. p. 168-175.

Ayub, Khurshid, Rad, Ali Shokuhi (2018). How can nickel decoration affect H-2 adsorption on B12P12 nano-heterostructures? . Journal of Molecular Liquids.

Rad, A.S., Ayub, K.(2018). Nonlinear optical and electronic properties of Cr-, Ni-, and Ti- substituted C<inf>20</inf>fullerenes: A quantum-chemical study . Materials Research Bulletin. 97. p. 399-404.

Ayub, Khurshid, Rad, Ali Shokuhi (2018). Nonlinear optical and electronic properties of Cr-, Ni-, and Ti- substituted C-20 fullerenes: A quantum-chemical study . Materials Research Bulletin.

Isaac, I.O., Munir, I., Al-Rashida, M., Ali, S.A., Shafiq, Z., Islam, M., Ludwig, R., Ayub, K., Khan, K.M., Hameed, A.(2018). Novel acridine-based thiosemicarbazones as 'turn-on' chemosensors for selective recognition of fluoride anion: A spectroscopic and theoretical study . Royal Society Open Science. 5. (7).

Ayub, Khurshid, Isaac, Ibanga Okon, Munir, Lqra, ai-Rashida, Mariya, Ali, Syed Abid, Shafiq, Zahid, Islam, Muhammad, Ludwig, Ralf, Khan, Khalid Mohammed, Hameed, Abdul (2018). Novel acridine-based thiosemicarbazones as 'turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study . Royal Society Open Science.

Rizwan, K., Zubair, M., Rasool, N., Mahmood, T., Ayub, K., Alitheen, N.B., Aziz, M.N.M., Akhtar, M.N., Nasim, F.-U.-H., Bukhary, S.M., et al.(2018). Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: selectivity, characterization, DFT studies and their biological evaluations . Chemistry Central Journal. 12. (1).

Ayub, Khurshid, Rizwan, Komal, Zubair, Muhammad, Rasool, Nasir, Mahmood, Tariq, Alitheen, Noorjahan Banu, Aziz, Muhammad Nazirul Mubin, Akhtar, Muhammad Nadeem, Nasim, Faiz-ul-Hassan, Bukhary, Snober Mona, et al. (2018). Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: selectivity, characterization, DFT studies and their biological evaluations . Chemistry Central Journal.

Islam, M., Hameed, A., Ayub, K., Naseer, M.M., Hussain, J., Alharthy, R.D., Asari, A., Ludwig, R., Rashida, M.A., Shafiq, Z.(2018). Receptor-Spacer-Fluorophore Based Coumarin-Thiosemicarbazones as Anion Chemosensors with “Turn on” Response: Spectroscopic and Computational (DFT) Studies . ChemistrySelect. 3. (26). p. 7633-7642.

Ayub, Khurshid, Islam, Muhammad, Hameed, Abdul, Naseer, Muhamamd Moazzam, Hussain, Javid, Alharthy, Rima D., Asari, Asnuzilawati, Ludwig, Ralf, al-Rashida, Mariya, Shafiq, Zahid (2018). Receptor-Spacer-Fluorophore Based Coumarin-Thiosemicarbazones as Anion Chemosensors with "Turn on" Response: Spectroscopic and Computational (DFT) Studies . ChemistrySelect.

Munsif, S., Maria, Khan, S., Ali, A., Gilani, M.A., Iqbal, J., Ludwig, R., Ayub, K.(2018). Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclusters . Journal of Molecular Liquids. 271. p. 51-64.

Ayub, Khurshid, Munsif, Sajida, Maria, Khan, Saima, Ali, Asghar, Gilani, Mazhar Amjad, Iqbal, Javed, Ludwig, Ralf (2018). Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclusters . Journal of Molecular Liquids.

Farooq, H., Rasool, N., Ansari, M.T., Rizwan, K., Iqbal, S., Mahmood, T., Israr, H., Ayub, K., Rasheed, T., Zareen, S., et al.(2018). Selective arylation of phenol protected propargyl bromide via Pd-catalysed suzuki coupling reaction: Synthesis, mechanistic studies by DFT calculations and their pharmacological aspects . Acta Poloniae Pharmaceutica - Drug Research. 75. (4). p. 911-919.

Ayub, Khurshid, Farooq, Hira, Rasool, Nasir, Ansari, Muhammad Tayyab, Rizwan, Komal, Iqbal, Sarosh, Mahmood, Tariq, Israr, Hira, Rasheed, Tahir, Zareen, Seema, et al. (2018). SELECTIVE ARYLATION OF PHENOL PROTECTED PROPARGYL BROMIDE VIA PD-CATALYSED SUZUKI COUPLING REACTION: SYNTHESIS, MECHANISTIC STUDIES BY DFT CALCULATIONS AND THEIR PHARMACOLOGICAL ASPECTS . Acta Poloniae Pharmaceutica.

Wasim, F., Kosar, N., Mahmood, T., Ayub, K.(2018). Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study . Journal of Molecular Modeling. 24. (11).

Ayub, Khurshid, Wasim, Fatima, Kosar, Naveen, Mahmood, Tariq (2018). Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study . Journal of Molecular Modeling.

Ayub, Khurshid, Ahmed, Muhammad Naeem, Ashraf, Iffat, Yasin, Khawaja Ansar, Sadiq-ur-Rehman, Mehmood, Rashid, Rashid, Umer, Mahmood, Tariq, Tahir, Muhammad Nawaz, Khan, Abdul Majeed (2018). Synthesis, Characterization, Anti-leishmanial Activity and in silico Studies of 5-(4-Methoxyphenyl)-2-(undecylthio)-1,3,4-oxadiazole . Journal of Chemical Society of Pakistan.

Muhammad, S., Kumar, S., Koh, J., Saravanabhavan, M., Ayub, K., Chaudhary, M.(2018). Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach . Molecular Simulation. 44. (15). p. 1191-1199.

Ayub, Khurshid, Muhammad, Shabbir, Kumar, Santosh, Koh, Joonseok, Saravanabhavan, Munusamy, Chaudhary, Mukesh (2018). Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach . Molecular Simulation.

Ahmed, M.N., Ashraf, I., Yasin, K.A., Sadiq-Ur-Rehman, Mehmood, R., Rashid, U., Mahmood, T., Ayub, K., Tahir, M.N., Khan, A.M.(2018). Synthesis, characterization, anti-leishmanial activity and in silico studies of 5-(4-methoxyphenyl)-2-(undecylthio)-1,3,4-oxadiazole . Journal of the Chemical Society of Pakistan. 40. (4). p. 773-781.

Ahmed, M.N., Sadiq, B., Al-Masoudi, N.A., Yasin, K.A., Hameed, S., Mahmood, T., Ayub, K., Tahir, M.N.(2018). Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes . Journal of Molecular Structure. 1155. p. 403-413.

Manzoor, F., Iqbal, J., Zara, Z., Eliasson, B., Mahr, M.S., Ayub, K.(2018). Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole- and Dithiophene-Based Donor Materials for Organic Solar Cells . ChemistrySelect. 3. (5). p. 1593-1601.

Ayub, Khurshid, Ahmed, Muhammad Naeem, Sadiq, Beenish, Al-Masoudi, Najim A., Yasin, Khawaja Ansar, Hameed, Shahid, Mahmood, Tariq, Tahir, Muhammad Nawaz (2018). Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes . Journal of Molecular Structure.

Ayub, Khurshid, Manzoor, Farah, Iqbal, Javed, Zara, Zeenat, Eliasson, Bertil, Mahr, Muhammad Shabir (2018). Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole- and Dithiophene-Based Donor Materials for Organic Solar Cells . ChemistrySelect.

Sajjad, S., Mahmood, T., Ludwig, R., Ayub, K.(2018). Theoretical insight into structural and electronic properties of cationic Sc<inf>n</inf>⁺ (n=2-13): A benchmark study . Solid State Sciences. 86. p. 60-68.

Ayub, Khurshid, Sajjad, Saira, Mahmood, Tariq, Ludwig, Ralf (2018). Theoretical insight into structural and electronic properties of cationic Sc-n(+)(n=2-13): A benchmark study . Solid State Sciences.

Khurshid Ayub, Yasir Arshad, Saima Khan, Muhammad Ali Hashmi(2018). Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages . New Journal of Chemistry. Royal Society of Chemistry ({RSC})

Arshad, Y., Khan, S., Hashmi, M.A., Ayub, K.(2018). Transition metal doping: A new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages . New Journal of Chemistry. 42. (9). p. 6976-6989.

Ayub, Khurshid, Arshad, Yasir, Khan, Saima, Hashmi, Muhammad Ali (2018). Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages . New Journal of Chemistry.

Kosar, N., Ayub, K., Mahmood, T.(2018). Accurate theoretical method for homolytic cleavage of C–Sn bond: A benchmark approach . Computational and Theoretical Chemistry. 1140. p. 134-144.

Ayub, Khurshid, Kosar, Naveen, Mahmood, Tariq (2018). Accurate theoretical method for homolytic cleavage of C-Sn bond: A benchmark approach . Computational and Theoretical Chemistry.

Munsif, S., Ayub, K.(2018). Permeability and storage ability of inorganic X<inf>12</inf>Y<inf>12</inf> fullerenes for lithium atom and ion . Chemical Physics Letters. 698. p. 51-59.

Ayub, Khurshid, Munsif, Sajida (2018). Permeability and storage ability of inorganic X12Y12 fullerenes for lithium atom and ion . Chemical Physics Letters.

Hammud, H.H., El Hamaoui, B., Noubani, N.H., Feng, X., Wu, Z.-S., M&#252;llen, K., Ayub, K.(2018). Carbon-cobalt nanostructures as an efficient adsorbent of malachite green . Nanoscience and Nanotechnology - Asia. 8. (2). p. 263-280.

Rad, A.S., Ayub, K.(2018). Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation . Computational and Theoretical Chemistry. 1138. p. 39-47.

Ayub, Khurshid, Rad, Ali Shokuhi (2018). Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation . Computational and Theoretical Chemistry.

Abbas, S., Nasir, H.H., Zaib, S., Ali, S., Mahmood, T., Ayub, K., Tahir, M.N., Iqbal, J.(2018). Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations . Journal of Molecular Structure. 1156. p. 193-200.

Ayub, Khurshid, Abbas, Saghir, Nasir, Hafiza Huma, Zaib, Sumera, Ali, Saqib, Mahmood, Tariq, Tahir, Muhammad Nawaz, Iqbal, Jamshed (2018). Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations . Journal of Molecular Structure.

Madni, M., Ahmed, M.N., Hameed, S., Ali Shah, S.W., Rashid, U., Ayub, K., Tahir, M.N., Mahmood, T.(2018). Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei . Journal of Molecular Structure. 1168. p. 175-186.

Ayub, Khurshid, Madni, Murtaza, Ahmed, Muhammad Naeem, Hameed, Shahid, Shah, Syed Wadood Ali, Rashid, Umer, Tahir, M. Nawaz, Mahmood, Tariq (2018). Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei . Journal of Molecular Structure.

Khurshid Ayub, Saira Sajjad, Maria, Tariq Mahmood(2017). Benchmark study of structural and vibrational properties of scandium clusters . Journal of Molecular Structure. 1142. p. 139--147. Elsevier {BV}

Khurshid Ayub, Riaz Hussain, Abdullah Ijaz Hussain, Shahzad Ali Shahid Chatha, Asim Mansha(2017). Density functional theory study of geometric and electronic properties of full range of bimetallic AgnYm (n + m = 10) clusters . Journal of Alloys and Compounds. 705. p. 232--246. Elsevier {BV}

Khurshid Ayub(2017). Transportation of hydrogen atom and molecule through X 12 Y 12 nano-cages . International Journal of Hydrogen Energy. 42. (16). p. 11439--11451. Elsevier {BV}

Ayub, K.(2017). Transportation of hydrogen atom and molecule through X<inf>12</inf>Y<inf>12</inf> nano-cages . International Journal of Hydrogen Energy. 42. (16). p. 11439-11451.

Ayub, Khurshid (2017). Transportation of hydrogen atom and molecule through X12Y12 nano-cages . International Journal of Hydrogen Energy.

Zara, Z., Iqbal, J., Ayub, K., Irfan, M., Mahmood, A., Khera, R.A., Eliasson, B.(2017). A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds . Journal of Molecular Structure. 1149. p. 282-298.

Ayub, Khurshid, Zara, Zeenat, Iqbal, Javed, Irfan, Muhammad, Mahmood, Athar, Khera, Rasheed Ahmad, Eliasson, Bertil (2017). A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds . Journal of Molecular Structure.

Rad, A.S., Ayub, K.(2017). Adsorption of thiophene on the surfaces of X<inf>12</inf>Y<inf>12</inf> (X = Al, B, and Y = N,P) nanoclusters; A DFT study . Journal of Molecular Liquids. 238. p. 303-309.

Ayub, Khurshid, Rad, Ali Shokuhi (2017). Adsorption of thiophene on the surfaces of X12Y12 (X = Al, B, and Y = N,P) nanoclusters; A DFT study . Journal of Molecular Liquids.

Rad, A.S., Ayub, K.(2017). Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al<inf>12</inf>N<inf>12</inf>nanoclusters . Materials Chemistry and Physics. 194. p. 337-344.

Ayub, Khurshid, Rad, Ali Shokuhi (2017). Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al12N12 nanoclusters . Materials Chemistry and Physics.

Sajid, H., Mahmood, T., Ayub, K.(2017). An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes . Journal of Molecular Modeling. 23. (10).

Ayub, Khurshid, Sajid, Hasnain, Mahmood, Tariq (2017). An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes . Journal of Molecular Modeling.

Irfan, M., Iqbal, J., Eliasson, B., Ayub, K., Rana, U.A., Ud-Din Khan, S.(2017). Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach . Journal of Molecular Structure. 1130. p. 603-616.

Ayub, Khurshid, Irfan, Muhammad, Iqbal, Javed, Eliasson, Bertil, Rana, Usman Ali, Khan, Salah Ud-Din (2017). Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach . Journal of Molecular Structure.

Sahar, Bari, A., Irfan, M., Zara, Z., Eliasson, B., Ayub, K., Iqbal, J.(2017). Benchmark study of bond dissociation energy of Si[sbnd]X (X[dbnd]F, Cl, Br, N, O, H and C) bond using density functional theory (DFT) . Journal of Molecular Structure. 1143. p. 8-19.

Ayub, Khurshid, Sahar, Bari, Alina, Irfan, Muhammad, Zara, Zeenat, Eliasson, Bertil, Iqbal, Javed (2017). Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT) . Journal of Molecular Structure.

Ayub, K.(2017). Binding affinity and permeation of X <inf>12</inf> Y <inf>12</inf> nanoclusters for helium and neon . Journal of Molecular Liquids. 244. p. 124-134.

Ayub, Khurshid (2017). Binding affinity and permeation of X12Y12 nanoclusters for helium and neon . Journal of Molecular Liquids.

Nadeem, M., Yunus, U., Bhatti, M.H., Ayub, K., Mehmood, M., Saif, M.J.(2017). Crystal structure, spectroscopic, electronic, luminescent and nonlinear optical properties of (S)-4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3-thione: A combined experimental and DFT study . Journal of Physics and Chemistry of Solids. 110. p. 218-226.

Ayub, Khurshid, Nadeem, Muhammad, Yunus, Uzma, Bhatti, Moazzam H., Mehmood, Mazhar, Saif, Muhammad Jawwad (2017). Crystal structure, spectroscopic, electronic, luminescent and nonlinear optical properties of (S)-4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4] triazole-3-thione: A combined experimental and DFT study . Journal of Physics and Chemistry of Solids.

Mahmood, T., Kosar, N., Ayub, K.(2017). DFT study of acceleration of electrocyclization in photochromes under radical cationic conditions: Comparison with recent experimental data . Tetrahedron. 73. (25). p. 3521-3528.

Ayub, Khurshid, Mahmood, Tariq, Kosar, Naveen (2017). DFT study of acceleration of electrocyclization in photochromes under radical cationic conditions: Comparison with recent experimental data . Tetrahedron.

Rad, A.S., Ayub, K.(2017). DFT study of boron trichloride adsorption on the surface of Al<inf>12</inf>N<inf>12</inf> nanocluster . Molecular Physics. 115. (7). p. 879-884.

Ayub, Khurshid, Rad, Ali Shokuhi (2017). DFT study of boron trichloride adsorption on the surface of Al12N12 nanocluster . Molecular Physics.

Irfan, M., Iqbal, J., Sadaf, S., Eliasson, B., Rana, U.A., Ud-din Khan, S., Ayub, K.(2017). Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters . International Journal of Quantum Chemistry. 117. (10).

Ayub, Khurshid, Irfan, Muhammad, Iqbal, Javed, Sadaf, Sana, Eliasson, Bertil, Rana, Usman Ali, Ud-din Khan, Salah (2017). Design of donor-acceptor-donor (D-A-D) type small molecule donor materials with efficient photovoltaic parameters . International Journal of Quantum Chemistry.

Ahmad, G., Rasool, N., Ikram, H.M., Khan, S.G., Mahmood, T., Ayub, K., Zubair, M., Al-Zahrani, E., Rana, U.A., Akhtar, M.N., et al.(2017). Efficient synthesis of novel pyridine-based derivatives via suzuki cross-coupling reaction of commercially available 5-bromo-2-methylpyridin-3-amine: Quantum mechanical investigations and biological activities . Molecules. 22. (2).

Shahzadi, I., Shaukat, A., Zara, Z., Irfan, M., Eliasson, B., Ayub, K., Iqbal, J.(2017). Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach . Chirality. 29. (10). p. 634-647.

Ayub, Khurshid, Ahmad, Gulraiz, Rasool, Nasir, Ikram, Hafiz Mansoor, Gul Khan, Samreen, Mahmood, Tariq, Zubair, Muhammad, Al-Zahrani, Eman, Ali Rana, Usman, Akhtar, Muhammad Nadeem, et al. (2017). Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities . Molecules.

Ayub, Khurshid, Shahzadi, Iram, Shaukat, Aqsa, Zara, Zeenat, Irfan, Muhammad, Eliasson, Bertil, Iqbal, Javed (2017). Estimation of optical rotation of gamma-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach . Chirality.

Adnan, M., Iqbal, J., Bibi, S., Hussain, R., Akhtar, M.N., Rashid, M.A., Eliasson, B., Ayub, K.(2017). Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells . Zeitschrift fur Physikalische Chemie. 231. (6). p. 1127-1139.

Ayub, Khurshid, Adnan, Muhammad, Iqbal, Javed, Bibi, Shamsa, Hussain, Riaz, Akhtar, Muhammad Nadeem, Rashid, Muhammad Abid, Eliasson, Bertil (2017). Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells . Zeitschrift für Physikalische Chemie.

Khurshid Ayub, Riffat Un Nisa(2017). Mechanism of Zn(OTf)2 catalyzed hydroamination–hydrogenation of alkynes with amines: insight from theory . New Journal of Chemistry. 41. (12). p. 5082--5090. Royal Society of Chemistry ({RSC})

Nisa, R.U., Ayub, K.(2017). Mechanism of Zn(OTf)<inf>2</inf> catalyzed hydroamination-hydrogenation of alkynes with amines: insight from theory . New Journal of Chemistry. 41. (12). p. 5082-5090.

Ayub, Khurshid, Nisa, Riffat Un (2017). Mechanism of Zn(OTf)(2) catalyzed hydroamination-hydrogenation of alkynes with amines: insight from theory . New Journal of Chemistry.

Rad, A.S., Ayub, K.(2017). O<inf>3</inf> and SO<inf>2</inf> sensing concept on extended surface of B<inf>12</inf>N<inf>12</inf> nanocages modified by Nickel decoration: A comprehensive DFT study . Solid State Sciences. 69. p. 22-30.

Ayub, Khurshid, Rad, Ali Shokuhi (2017). O-3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study . Solid State Sciences.

Maria, Iqbal, J., Ludwig, R., Ayub, K.(2017). Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages . Materials Research Bulletin. 92. p. 113-122.

Ayub, Khurshid, Maria, Iqbal, Javed, Ludwig, Ralf (2017). Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages . Materials Research Bulletin.

Kosar, N., Mahmood, T., Ayub, K.(2017). Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study . Journal of Molecular Structure. 1150. p. 447-458.

Ayub, Khurshid, Kosar, Naveen, Mahmood, Tariq (2017). Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study . Journal of Molecular Structure.

Shokuhi Rad, A., Ayub, K.(2017). Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 fullerene . Computational and Theoretical Chemistry. 1121. p. 68-75.

Ayub, Khurshid, Rad, Ali Shokuhi (2017). Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 fullerene . Computational and Theoretical Chemistry.

Ilyas, A., Muhammad, N., Gilani, M.A., Ayub, K., Vankelecom, I.F.J., Khan, A.L.(2017). Supported protic ionic liquid membrane based on 3-(trimethoxysilyl)propan-1-aminium acetate for the highly selective separation of CO<inf>2</inf> . Journal of Membrane Science. 543. p. 301-309.

Ayub, Khurshid, Ilyas, Ayesha, Muhammad, Nawshad, Gilani, Mazhar Amjad, Vankelecom, Ivo F. J., Khan, Asim Laeeq (2017). Supported protic ionic liquid membrane based on 3-(trimethoxysilyl) propan-1-aminium acetate for the highly selective separation of CO2 . Journal of Membrane Science.

Ayub, Khurshid, Arshad, Muhammad Nadeem, Kosar, Naveen, Asiri, Adullah Muhammad, Khan, Islam Ullah, Mahmood, Tariq (2017). Synthesis and Structural Properties of <i>N</i>-(2-bromo-4-nitmphenyl)-3-methoxy-4-oxo-3,4-dihydro-2<i>H</i>-benzole 1,2] thiazine-3-carboxamide 1,1-dioxide: A Comparative Experimental and Quantum Chemical Study . Journal of Chemical Society of Pakistan.

Arshad, M.N., Kosar, N., Asiri, A.M., Ayub, K., Khan, I.U., Mahmood, T.(2017). Synthesis and structural properties of N-(2-bromo-4-nitrophenyl)-3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazine-3-carboxamide1,1-dioxide: A comparative experimental and quantum chemical study . Journal of the Chemical Society of Pakistan. 39. (5). p. 727-736.

Sharif, M., Shoaib, K., Ahmed, S., Reimann, S., Iqbal, J., Hashmi, M.A., Ayub, K., Yelibayeva, N., Ospanov, M., Turmukhanova, M.Z., et al.(2017). Synthesis of functionalised fluorinated pyridine derivatives by site-selective Suzuki-Miyaura cross-coupling reactions of halogenated pyridines . Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 72. (4). p. 263-279.

Ayub, Khurshid, Sharif, Muhammad, Shoaib, Khurram, Ahmed, Shahzad, Reimann, Sebastian, Iqbal, Jamshed, Hashmi, Muhammad Ali, Yelibayeva, Nazym, Ospanov, Meirambek, Turmukhanova, Mirgul Zh., et al. (2017). Synthesis of functionalised fluorinated pyridine derivatives by site-selective Suzuki-Miyaura cross-coupling reactions of halogenated pyridines . Zeitschrift für Naturforschung B: A Journal of Chemical Sciences.

Ayub, Khurshid, Ahmed, Muhammad Naeem, Yasin, Khawaja Ansar, Khan, Raja Ansar Hussain, Mahmood, Tariq, Malik, Dilshad, Hafeez, Muhammad, Khan, Abdul Majeed, Tahir, M. Nawaz (2017). Synthesis, Crystal Structure, Spectral Analysis, DFT Studies and Antimicrobial Activity of Ethyl 6-(4-(ethoxycarbonyl)-1H-1,2,3 triazol-1-yl)pyridine-3-carboxylate . Journal of Chemical Society of Pakistan.

Ahmed, M.N., Yasin, K.A., Hussain Khan, R.A., Mahmood, T., Ayub, K., Malik, D., Hafeez, M., Khan, A.M., Tahir, M.N.(2017). Synthesis, crystal structure, spectral analysis, DFT studies and antimicrobial activity of ethyl 6-(4-(ethoxycarbonyl)-1H-1,2,3-triazol-1-yl)pyridine-3-carboxylate . Journal of the Chemical Society of Pakistan. 39. (4). p. 640-649.

Arshad, M., Jadoon, M., Iqbal, Z., Fatima, M., Ali, M., Ayub, K., Qureshi, A.M., Ashraf, M., Arshad, M.N., Asiri, A.M., et al.(2017). Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides . Journal of Molecular Structure. 1133. p. 80-89.

Ayub, Khurshid, Arshad, Muhammad, Jadoon, Mehwish, Iqbal, Zafar, Fatima, Mehwish, Ali, Muhammad, Qureshi, Ashfaq Mahmood, Ashraf, Muhammad, Arshad, Muhammad Nadeem, Asiri, Abdullah M., et al. (2017). Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides . Journal of Molecular Structure.

Ahmed, M.N., Yasin, K.A., Hameed, S., Ayub, K., Haq, I.-U., Tahir, M.N., Mahmood, T.(2017). Synthesis, structural studies and biological activities of three new 2-(pentadecylthio)-5-aryl-1,3,4-oxadiazoles . Journal of Molecular Structure. 1129. p. 50-59.

Ayub, Khurshid, Ahmed, Muhammad Naeem, Yasin, Khawaja Ansar, Hameed, Shahid, Ihsan-ul Haq, Tahir, M. Nawaz, Mahmood, Tariq (2017). Synthesis, structural studies and biological activities of three new 2-(pentadecylthio)-5-aryl-1,3,4-oxadiazoles3 . Journal of Molecular Structure.

Sherzaman, S., Sadiq-ur-Rehman, Ahmed, M.N., Khan, B.A., Mahmood, T., Ayub, K., Tahir, M.N.(2017). Thiobiuret based Ni(II) and Co(III) complexes: Synthesis, molecular structures and DFT studies . Journal of Molecular Structure. 1148. p. 388-396.

Ayub, Khurshid, Sherzaman, Saira, Sadiq-ur-Rehman, Ahmed, Muhammad Naeem, Khan, Bilal Ahmad, Mahmood, Tariq, Tahir, Muhammad Nawaz (2017). Thiobiuret based Ni(II) and Co(III) complexes: Synthesis, molecular structures and DFT studies . Journal of Molecular Structure.

Hussain, R., Hussain, A.I., Chatha, S.A.S., Mansha, A., Ayub, K.(2017). Density functional theory study of geometric and electronic properties of full range of bimetallic Ag<inf>n</inf>Y<inf>m</inf>(n + m = 10) clusters . Journal of Alloys and Compounds. 705. p. 232-246.

Hussain, Riaz, Hussain, Abdullah Ijaz, Chatha, Shahzad Ali Shahid, Mansha, Asim, Ayu, Khurshid (2017). Density functional theory study of geometric and electronic properties of full range of bimetallic Ag_nY_m ( n + m=10) clusters . Journal of Alloys and Compounds.

Sajjad, S., Maria, Mahmood, T., Ayub, K.(2017). Benchmark study of structural and vibrational properties of scandium clusters . Journal of Molecular Structure. 1142. p. 139-147.

Ayub, Khurshid, Sajjad, Saira, Maria, Mahmood, Tariq (2017). Benchmark study of structural and vibrational properties of scandium clusters . Journal of Molecular Structure.

Khurshid Ayub, Maria, Javed Iqbal(2016). Enhanced electronic and non-linear optical properties of alkali metal (Li, Na, K) doped boron nitride nano-cages . Journal of Alloys and Compounds. 687. p. 976--983. Elsevier {BV}

Khurshid Ayub, Riffat Un Nisa, Zanib Sugheer, Muhammad Ali Hashmi, Muhammad Sharif, Mazhar Amjad Gilani, Ralf Ludwig, Tariq Mahmood, Javed Iqbal(2016). Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines . Polyhedron. 112. p. 34--42. Elsevier {BV}

Hameed, Abdul and Zehra, Syeda Tazeen and Abbas, Saba and Nisa, Riffat Un and Mahmood, Tariq and Ayub, Khurshid and Al-Rashida, Mariya and Bajorath, J{\"{u}}rgen and Khan, Khalid Mohammed and Iqbal, Jamshed(2016). One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies . Bioorganic Chemistry. 65. p. 38--47.

Khurshid Ayub, Riffat Un Nisa, Muhammad Ali Hashmi, Saira Sajjad, Tariq Mahmood, Javed Iqbal(2016). Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis . Journal of Organometallic Chemistry. 808. p. 78--86. Elsevier {BV}

Nisa, R.U., Hashmi, M.A., Sajjad, S., Mahmood, T., Iqbal, J., Ayub, K.(2016). Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis . Journal of Organometallic Chemistry. 808. p. 78-86.

Ayub, Khurshid, Nisa, Riffat Un, Hashmi, Muhammad Ali, Sajjad, Saira, Mahmood, Tariq, Iqbal, Javed (2016). Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis . Journal of Organometallic Chemistry.

Hamad, Laura, Arshad, Hafiz Muhamamd Sharjeel, Ayub, Kamran, Aldridge, Taylor, Ahsan, Nayab (2016). Role of ERCP SpyGlass Electrohydraulic Lithotripsy in Patients with Chronic Pancreatitis and Pancreatic Duct Calculi Causing Duct Obstruction: A Case Series . The American Journal of Gastroenterology.

Arshad, Hafiz Muhamamd Sharjeel, Ahsan, Nayab, Hamad, Laura, Aldridge, Taylor, Ayub, Kamran (2016). Safety and Efficacy of Self Expandable Metal Stents (SEMS) in Benign Strictures . The American Journal of Gastroenterology.

Rehman, W., Yasmeen, R., Rahim, F., Waseem, M., Guo, C.-Y., Hassan, Z., Rashid, U., Ayub, K.(2016). Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts . Journal of Photochemistry and Photobiology B: Biology. 164. p. 65-72.

Ayub, Khurshid, Rehman, Wajid, Yasmeen, Rehana, Rahim, Fazal, Waseem, Muhammad, Guo, Cun-Yue, Hassan, Zonera, Rashid, Umer (2016). Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts . Journal of Photochemistry and Photobiology B: Biology.

Ibrahim, M.M., Al-Refai, M., Ayub, K., Ali, B.F.(2016). Synthesis, Spectral Characterization and Fluorescent Assessment of 1,3,5-Triaryl-2-pyrazoline Derivatives: Experimental and Theoretical Studies . Journal of Fluorescence. 26. (4). p. 1447-1455.

Ayub, Khurshid, Ibrahim, Mohammad M., Al-Refai, Mahmoud, Ali, Basem F. (2016). Synthesis, Spectral Characterization and Fluorescent Assessment of 1,3,5-Triaryl-2-pyrazoline Derivatives: Experimental and Theoretical Studies . Journal of Fluorescence.

Ahmad, M.J., Hassan, S.F., Nisa, R.U., Ayub, K., Nadeem, M.S., Nazir, S., Ansari, F.L., Qureshi, N.A., Rashid, U.(2016). Synthesis, in vitro potential and computational studies on 2-amino-1, 4-dihydropyrimidines as multitarget antibacterial ligands . Medicinal Chemistry Research. 25. (9). p. 1877-1894.

Ayub, Khurshid, Ahmad, Muhammad Jawad, Hassan, Syed Fahad, Nisa, Riffat Un, Nadeem, Muhammad Shahid, Nazir, Samina, Ansari, Farzana Latif, Qureshi, Naveeda Akhtar, Rashid, Umer (2016). Synthesis, in vitro potential and computational studies on 2-amino-1, 4-dihydropyrimidines as multitarget antibacterial ligands . Medicinal Chemistry Research.

Saima, B. and Khan, A. and Nisa, R.U. and Mahmood, T. and Ayub, K.(2016). Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions . Journal of Molecular Modeling. 22. (4).

Saima, B., Khan, A., Nisa, R.U., Mahmood, T., Ayub, K.(2016). Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions . Journal of Molecular Modeling. 22. (4).

Ayub, Khurshid, Saima, Bibi, Khan, Afsar, Nisa, Riffat Un, Mahmood, Tariq (2016). Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions . Journal of Molecular Modeling.

Nisa, R.U. and Mahmood, T. and Ludwig, R. and Ayub, K.(2016). Theoretical mechanistic investigation of zinc(II) catalyzed oxidation of alcohols to aldehydes and esters . RSC Advances. 6. (38). p. 31876--31883.

Nisa, R.U., Mahmood, T., Ludwig, R., Ayub, K.(2016). Theoretical mechanistic investigation of zinc(II) catalyzed oxidation of alcohols to aldehydes and esters . RSC Advances. 6. (38). p. 31876-31883.

Ayub, Khurshid, Nisa, Riffat Un, Mahmood, Tariq, Ludwig, Ralf (2016). Theoretical mechanistic investigation of zinc(II) catalyzed oxidation of alcohols to aldehydes and esters . RSC Advances.

Nisa, R.U. and Sugheer, Z. and Hashmi, M.A. and Sharif, M. and Gilani, M.A. and Ludwig, R. and Mahmood, T. and Iqbal, J. and Ayub, K.(2016). Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines . Polyhedron. 112. p. 34--42.

Hameed, A., Zehra, S.T., Abbas, S., Nisa, R.U., Mahmood, T., Ayub, K., Al-Rashida, M., Bajorath, J., Khan, K.M., Iqbal, J.(2016). One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies . Bioorganic Chemistry. 65. p. 38-47.

Ayub, Khurshid, Hameed, Abdul, Zehra, Syeda Tazeen, Abbas, Saba, Nisa, Riffat Un, Mahmood, Tariq, al-Rashida, Mariya, Bajorath, Juergen, Khan, Khalid Mohammed, Iqbal, Jamshed (2016). One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies . Bioorganic Chemistry.

Dakhoul, Lara, Pintozzi, Robert, Ayub, Kamran (2016). A Rare Case of a Congenital Duodenal Web in an Adult Patient . The American Journal of Gastroenterology.

Shokuhi Rad, A., Ayub, K.(2016). A comparative density functional theory study of guanine chemisorption on Al<inf>12</inf>N<inf>12</inf>, Al<inf>12</inf>P<inf>12</inf>, B<inf>12</inf>N<inf>12</inf>, and B<inf>12</inf>P<inf>12</inf>nano-cages . Journal of Alloys and Compounds. 672. p. 161-169.

Ayub, Khurshid, Rad, Ali Shokuhi (2016). A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages . Journal of Alloys and Compounds.

Shokuhi Rad, A., Ayub, K.(2016). Adsorption of pyrrole on Al<inf>12</inf>N<inf>12</inf>, Al<inf>12</inf>P<inf>12</inf>, B<inf>12</inf>N<inf>12</inf>, and B<inf>12</inf>P<inf>12</inf> fullerene-like nano-cages; a first principles study . Vacuum. 131. p. 135-141.

Ayub, Khurshid, Rad, Ali Shokuhi (2016). Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study . Vacuum.

Wasim, F., Mahmood, T., Ayub, K.(2016). An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases . Physical Chemistry Chemical Physics. 18. (28). p. 19236-19247.

Ayub, Khurshid, Wasim, Fatima, Mahmood, Tariq (2016). An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases . Physical Chemistry Chemical Physics.

Ayub, K.(2016). Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X<inf>12</inf>Y<inf>12</inf> nano-cages . Journal of Materials Chemistry C. 4. (46). p. 10919-10934.

Ayub, Khurshid (2016). Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages . Journal of Materials Chemistry C.

Ahmed, M.N. and Yasin, K.A. and Ayub, K. and Mahmood, T. and Tahir, M.N. and Khan, B.A. and Hafeez, M. and Ahmed, M. and Ul-Haq, I.(2016). Click one pot synthesis, spectral analyses, crystal structures, DFT studies and brine shrimp cytotoxicity assay of two newly synthesized 1,4,5-trisubstituted 1,2,3-triazoles . Journal of Molecular Structure. 1106. p. 430--439.

Ahmed, M.N., Yasin, K.A., Ayub, K., Mahmood, T., Tahir, M.N., Khan, B.A., Hafeez, M., Ahmed, M., Ul-Haq, I.(2016). Click one pot synthesis, spectral analyses, crystal structures, DFT studies and brine shrimp cytotoxicity assay of two newly synthesized 1,4,5-trisubstituted 1,2,3-triazoles . Journal of Molecular Structure. 1106. p. 430-439.

Ayub, Khurshid, Ahmed, Muhammad Naeem, Yasin, Khawaja Ansar, Mahmood, Tariq, Tahir, M. Nawaz, Khan, Bilal Ahmad, Hafeez, Muhammad, Ahmed, Madiha, Ul-Haq, Ihsan (2016). Click one pot synthesis, spectral analyses, crystal structures, DFT studies and brine shrimp cytotoxicity assay of two newly synthesized 1,4,5-trisubstituted 1,2,3-triazoles . Journal of Molecular Structure.

Rad, A.S., Ayub, K.(2016). Coordination of nickel atoms with Al<inf>12</inf>X<inf>12</inf> (X = N, P) nanocages enhances H<inf>2</inf> adsorption: A surface study by DFT . Vacuum. 133. p. 70-80.

Ayub, Khurshid, Rad, Ali Shokuhi (2016). Coordination of nickel atoms with Al12X12 (X = N, P) nanocages enhances H-2 adsorption: A surface study by DFT . Vacuum.

Nisa, R.U., Shahzad, N., Ayub, K.(2016). Density functional theory study of linear and non-linear optical properties of dihydroazulene-vinylheptafulvene photoswitches . Computational and Theoretical Chemistry. 1095. p. 1-8.

Ayub, Khurshid, Nisa, Riffat Un, Shahzad, Nasir (2016). Density functional theory study of linear and non-linear optical properties of dihydroazulene-vinylheptafulvene photoswitches . Computational and Theoretical Chemistry.

Rad, A.S., Ayub, K.(2016). Detailed surface study of adsorbed nickel on Al<inf>12</inf>N<inf>12</inf> nano-cage . Thin Solid Films. 612. p. 179-185.

Ayub, Khurshid, Rad, Ali Shokuhi (2016). Detailed surface study of adsorbed nickel on Al12N12 nano-cage . Thin Solid Films.

Rad, A.S., Ayub, K.(2016). Enhancement in hydrogen molecule adsorption on B<inf>12</inf>N<inf>12</inf> nano-cluster by decoration of nickel . International Journal of Hydrogen Energy. 41. (47). p. 22182-22191.

Ayub, Khurshid, Rad, Ali Shokuhi (2016). Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel . International Journal of Hydrogen Energy.

Ayub, K. and Ludwig, R.(2016). Gas hydrates model for the mechanistic investigation of the Wittig reaction "on water" . RSC Advances. 6. (28). p. 23448--23458.

Ayub, K., Ludwig, R.(2016). Gas hydrates model for the mechanistic investigation of the Wittig reaction "on water" . RSC Advances. 6. (28). p. 23448-23458.

Ayub, Khurshid, Ludwig, Ralf (2016). Gas hydrates model for the mechanistic investigation of the Wittig reaction "on water" . RSC Advances.

Rad, A.S. and Ayub, K.(2016). Ni adsorption on Al12P12 nano-cage: A DFT study . Journal of Alloys and Compounds. 678. p. 317--324.

Rad, A.S., Ayub, K.(2016). Ni adsorption on Al<inf>12</inf>P<inf>12</inf> nano-cage: A DFT study . Journal of Alloys and Compounds. 678. p. 317-324.

Ayub, Khurshid, Rad, Ali Shokuhi (2016). Ni adsorption on Al12P12 nano-cage: A DFT study . Journal of Alloys and Compounds.

Ishtiaq, M., Munir, I., Al-Rashida, M., Maria, Ayub, K., Iqbal, J., Ludwig, R., Khan, K.M., Ali, S.A., Hameed, A.(2016). Novel quinoxaline based chemosensors with selective dual mode of action: Nucleophilic addition and host-guest type complex formation . RSC Advances. 6. (68). p. 64009-64018.

Ayub, Khurshid, Ishtiaq, Marium, Munir, Iqra, al-Rashida, Mariya, Maria, Iqbal, Jamshed, Ludwig, Ralf, Khan, Khalid Mohammed, Ali, Syed Abid, Hameed, Abdul (2016). Novel quinoxaline based chemosensors with selective dual mode of action: nucleophilic addition and host-guest type complex formation . RSC Advances.

Rasool, N., Kanwal, A., Rasheed, T., Ain, Q., Mahmood, T., Ayub, K., Zubair, M., Khan, K.M., Arshad, M.N., Asiri, A.M., et al.(2016). One pot selective arylation of 2-bromo-5-chloro thiophene; molecular structure investigation via density functional theory (DFT), X-ray analysis, and their biological activities . International Journal of Molecular Sciences. 17. (7).

Nisa, R.U. and Hashmi, M.A. and Sajjad, S. and Mahmood, T. and Iqbal, J. and Ayub, K.(2016). Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis . Journal of Organometallic Chemistry. 808. p. 78--86.

Ayub, Khurshid, Rasool, Nasir, Kanwal, Aqsa, Rasheed, Tehmina, Ain, Quratulain, Mahmood, Tariq, Zubair, Muhammad, Khan, Khalid Mohammed, Arshad, Muhammad Nadeem, Asiri, Abdullah M., et al. (2016). One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities . International Journal of Molecular Sciences.

Maria, Iqbal, J., Ayub, K.(2016). Enhanced electronic and non-linear optical properties of alkali metal (Li, Na, K) doped boron nitride nano-cages . Journal of Alloys and Compounds. 687. p. 976-983.

Ayub, Khurshid, Maria, Iqbal, Javed (2016). Enhanced electronic and non-linear optical properties of alkali metal (Li, Na, K) doped boron nitride nano-cages . Journal of Alloys and Compounds.

Nisa, R.U., Sugheer, Z., Hashmi, M.A., Sharif, M., Gilani, M.A., Ludwig, R., Mahmood, T., Iqbal, J., Ayub, K.(2016). Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines . Polyhedron. 112. p. 34-42.

Ayub, Khurshid, Nisa, Riffat Un, Sugheer, Zanib, Hashmi, Muhammad Ali, Sharif, Muhammad, Gilani, Mazhar Amjad, Ludwig, Ralf, Mahmood, Tariq, Iqbal, Javed (2016). Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines . Polyhedron.

Maria, Iqbal, J., Ayub, K.(2016). Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages . RSC Advances. 6. (96). p. 94228-94235.

Ayub, Khurshid, Maria, Iqbal, Javed (2016). Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages . RSC Advances.

Maria and Ayub, Khurshid(2015). Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria . Journal of Chemistry. 2015. p. 1--11.

Maria, Ayub, K.(2015). Aromaticities of five membered heterocycles through dimethyldihydropyrenes probe by magnetic and geometric criteria . Journal of Chemistry. 2015.

Ayub, Khurshid, Maria (2015). Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria . Journal of Chemistry.

Ayub, Khurshid(2015). Aromaticity of 15,16-dimethyldihydropyrene relative to benzene and strain energies of elusive [e]-fused bis-dimethyldihydropyrenes . Computational and Theoretical Chemistry.

Ayub, K.(2015). Aromaticity of 15,16-dimethyldihydropyrene relative to benzene and strain energies of elusive [e]-fused bis-dimethyldihydropyrenes . Computational and Theoretical Chemistry. 1063. p. 42-49.

Ayub, Khurshid (2015). Aromaticity of 15,16-dimethyldihydropyrene relative to benzene and strain energies of elusive [e]-fused bis-dimethyldihydropyrenes . Computational and Theoretical Chemistry.

Kamran, M. and Ullah, H. and Shah, A.-U.-H.A. and Bilal, S. and Tahir, A.A. and Ayub, K.(2015). Combined experimental and theoretical study of poly(aniline-co-pyrrole) oligomer . Polymer (United Kingdom). 72. p. 30--39.

Kamran, M., Ullah, H., Shah, A.-U.-H.A., Bilal, S., Tahir, A.A., Ayub, K.(2015). Combined experimental and theoretical study of poly(aniline-co-pyrrole) oligomer . Polymer (United Kingdom). 72. p. 30-39.

Ayub, Khurshid, Kamran, Muhammad, Ullah, Habib, Shah, Anwar-ul-Haq A., Bilal, Salma, Tahir, Asif A. (2015). Combined experimental and theoretical study of poly(aniline-<i>co</i>-pyrrole) oligomer . Polymer.

Ullah, Zakir and Ata-ur-Rahman and Fazl-i-Sattar and Rauf, Abdur and Yaseen, M. and Hassan, W. and Tariq, M. and Ayub, K. and Tahir, A.A. and Ullah, Habib(2015). Density Functional Theory and Phytochemical Study of 8-Hydroxyisodiospyrin . Journal of Molecular Structure.

Ayub, Khurshid, Ullah, Zakir, Ata-ur-Rahman, Fazl-i-Sattar, Rauf, Abdur, Yaseen, Muhammad, Hassan, Waseem, Tariq, Muhammad, Tahir, Asif Ali, Ullah, Habib (2015). Density functional theory and phytochemical study of 8-hydroxyisodiospyrin . Journal of Molecular Structure.

Ullah, Z., Ata-Ur-Rahman, Fazl-I-Sattar, Rauf, A., Yaseen, M., Hassan, W., Tariq, M., Ayub, K., Tahir, A.A., Ullah, H.(2015). Density functional theory and phytochemical study of 8-hydroxyisodiospyrin . Journal of Molecular Structure. 1095. p. 69-78.

Mahmood, T. and Arshad, M. and Gilani, M.A. and Iqbal, Z. and Ayub, K.(2015). Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues . Journal of Molecular Modeling. 21. (12). p. 1--9.

Mahmood, T., Arshad, M., Gilani, M.A., Iqbal, Z., Ayub, K.(2015). Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues . Journal of Molecular Modeling. 21. (12). p. 1-9.

Ayub, Khurshid, Mahmood, Tariq, Arshad, Muhammad, Gilani, Mazhar Amjad, Iqbal, Zafar (2015). Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues . Journal of Molecular Modeling.

Tabassum, Sobia and Gilani, Mazhar Amjad and Ayub, Khurshid and Wilhelm, Ren{\'{e}}(2015). First examples of carbene-catalyzed allylation of benzaldehyde with allyltrichlorosilane . Journal of the Iranian Chemical Society.

Tabassum, S., Gilani, M.A., Ayub, K., Wilhelm, R.(2015). First examples of carbene-catalyzed allylation of benzaldehyde with allyltrichlorosilane . Journal of the Iranian Chemical Society. 12. (7). p. 1199-1205.

Ayub, Khurshid, Tabassum, Sobia, Gilani, Mazhar Amjad, Wilhelm, Rene (2015). First examples of carbene-catalyzed allylation of benzaldehyde with allyltrichlorosilane . Journal of the Iranian Chemical Society.

Rahman, Taj Ur and Arfan, Mohammad and Mahmood, Tariq and Liaqat, Wajiha and Gilani, Mazhar Amjad and Uddin, Ghias and Ludwig, Ralf and Zaman, Khair and Choudhary, M. Iqbal and Khattak, Khanzadi Fatima and Ayub, Khurshid(2015). Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: A new flavonoid from the bark of Millettia ovalifolia . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 146. p. 24--32.

Rahman, T.U., Arfan, M., Mahmood, T., Liaqat, W., Gilani, M.A., Uddin, G., Ludwig, R., Zaman, K., Choudhary, M.I., Khattak, K.F., et al.(2015). Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: A new flavonoid from the bark of Millettia ovalifolia . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 146. p. 24-32.

Ayub, Khurshid, Rahman, Taj Ur, Arfan, Mohammad, Mahmood, Tariq, Liaqat, Wajiha, Gilani, Mazhar Amjad, Uddin, Ghias, Ludwig, Ralf, Zaman, Khair, Choudhary, M. Iqbal, et al. (2015). Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: A new flavonoid from the bark of Millettia ovalifolia . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Nisa, R.U. and Maria and Wasim, F. and Mahmood, T. and Ludwig, R. and Ayub, K.(2015). Mechanistic insight of TiCl4 catalyzed formal [3 + 3] cyclization of 1,3-bis(silyl enol ethers) with 1,3-dielectrophiles . RSC Advances. 5. (114). p. 94304--94314.

Nisa, R.U., Maria, Wasim, F., Mahmood, T., Ludwig, R., Ayub, K.(2015). Mechanistic insight of TiCl<inf>4</inf> catalyzed formal [3 + 3] cyclization of 1,3-bis(silyl enol ethers) with 1,3-dielectrophiles . RSC Advances. 5. (114). p. 94304-94314.

Ayub, Khurshid, Nisa, Riffat Un, Maria, Wasim, Fatima, Mahmood, Tariq, Ludwig, Ralf (2015). Mechanistic insight of TiCl4 catalyzed formal [3+3] cyclization of 1,3-bis(silyl enol ethers) with 1,3-dielectrophiles . RSC Advances.

Bibi, S. and Ullah, H. and Ahmad, S.M. and {Ali Shah}, A.-U.-H. and Bilal, S. and Tahir, A.A. and Ayub, K.(2015). Molecular and electronic structure elucidation of polypyrrole gas sensors . Journal of Physical Chemistry C. 119. (28). p. 15994--16003.

Bibi, S., Ullah, H., Ahmad, S.M., Ali Shah, A.-U.-H., Bilal, S., Tahir, A.A., Ayub, K.(2015). Molecular and electronic structure elucidation of polypyrrole gas sensors . Journal of Physical Chemistry C. 119. (28). p. 15994-16003.

Ayub, Khurshid, Bibi, Salma, Ullah, Habib, Ahmad, Shah Masood, Shah, Anwar-ul-Haq Ah, Bilal, Salma, Tahir, Asif Ali (2015). Molecular and Electronic Structure Elucidation of Polypyrrole Gas Sensors . The Journal of Physical Chemistry C.

Fazl-i-Sattar and Ullah, Zakir and Ata-ur-Rahman and Rauf, Abdur and Tariq, Muhammad and Tahir, Asif Ali and Ayub, Khurshid and Ullah, Habib(2015). Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 141. p. 71--79.

Fazl-I-Sattar, Ullah, Z., Ata-Ur-Rahman, Rauf, A., Tariq, M., Tahir, A.A., Ayub, K., Ullah, H.(2015). Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 141. p. 71-79.

Ayub, Khurshid, Fazl-i-Sattar, Ullah, Zakir, Ata-ur-Rahman, Rauf, Abdur, Tariq, Muhammad, Tahir, Asif Ali, Ullah, Habib (2015). Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Ahmad, S.M. and Bibi, S. and Bilal, S. and Shah, A.-U.-H.A. and Ayub, K.(2015). Spectral and electronic properties of $π$-conjugated oligomers and polymers of Poly (o-chloroaniline-co-o-toluidine) calculated with density functional theory . Synthetic Metals. 205. p. 153--163.

Ahmad, S.M., Bibi, S., Bilal, S., Shah, A.-U.-H.A., Ayub, K.(2015). Spectral and electronic properties of π-conjugated oligomers and polymers of Poly (o-chloroaniline-co-o-toluidine) calculated with density functional theory . Synthetic Metals. 205. p. 153-163.

Ahmad, Shah Masood, Bibi, Salma, Bilal, Salma, Shah, Anwar-ul-Haq Ali, Ayu, Khurshid (2015). Spectral and electronic properties of pi-conjugated oligomers and polymers of Poly (o-chloroaniline-co-o-toluidine) calculated with density functional theory . Synthetic Metals.

Ayub, Khurshid, Farooq, Umar, Hashmi, Muhammad Ali, Sarwar, Rizwana, Khan, Afsar, Khan, Saleha Suleman, Khan, Ajmal, Ali, Mumtaz (2015). Spectroscopic and Density Functional Theory Studies of a New Rosane Type Diterpenoid from Stachys parviflora . Records of Natural Products.

Rahman, Taj Ur and Uddin, Ghias and Nisa, Riffat Un and Ludwig, Ralf and Liaqat, Wajiha and Mahmood, Tariq and Mohammad, Ghulam and Choudhary, M. Iqbal and Ayub, Khurshid(2015). Spectroscopic and density functional theory studies of 7-hydroxy-3′-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall) . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 148. p. 375--381.

Rahman, T.U., Uddin, G., Nisa, R.U., Ludwig, R., Liaqat, W., Mahmood, T., Mohammad, G., Choudhary, M.I., Ayub, K.(2015). Spectroscopic and density functional theory studies of 7-hydroxy-3′-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall) . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 148. p. 375-381.

Farooq, Umar and Ayub, Khurshid and Hashmi, Muhammad Ali and Sarwar, Rizwana and Khan, Afsar and Khan, Saleha Suleman and Khan, Ajmal and Ali, Mumtaz(2015). Spectroscopic and Density Functional Theory Studies of a New Rosane Type Diterpenoid from Stachys parviflora. Rec. Nat. Prod. 9. (3). p. 329--335.

Ayub, Khurshid, Rahman, Taj Ur, Uddin, Ghias, Nisa, Riffat Un, Ludwig, Ralf, Liaqat, Wajiha, Mahmood, Tariq, Mohammad, Ghulam, Choudhary, M. Iqbal (2015). Spectroscopic and density functional theory studies of 7-hydroxy-3 '-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall) . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Farooq, U. and Ayub, K. and Hashmi, M.A. and Sarwar, R. and Khan, A. and Khan, S.S. and Khan, A. and Ali, M.(2015). Spectroscopic and density functional theory studies of a new rosane type diterpenoid from Stachys parviflora. Records of Natural Products. 9. (3). p. 329--335.

Farooq, U., Ayub, K., Hashmi, M.A., Sarwar, R., Khan, A., Khan, S.S., Khan, A., Ali, M.(2015). Spectroscopic and density functional theory studies of a new rosane type diterpenoid from Stachys parviflora . Records of Natural Products. 9. (3). p. 329-335.

Bekyarov, Elena B. and Niyogi, Sandip and Sarkar, Santanu and Tian, Xiaojuan and Chen, Mingguang and Moser, Matthew L. and Ayub, Kurshid and Mitchell, Reginald H. and Haddon, Robert C.(2015). Stereochemical effect of covalent chemistry on the electronic structure and properties of the carbon allotropes and graphene surfaces. Synthetic Metals. 210. p. 80--84.

Bekyarova, E.B., Niyogi, S., Sarkar, S., Tian, X., Chen, M., Moser, M.L., Ayub, K., Mitchell, R.H., Haddon, R.C.(2015). Stereochemical effect of covalent chemistry on the electronic structure and properties of the carbon allotropes and graphene surfaces . Synthetic Metals. 210. p. 80-84.

Bekyarova, Elena B., Niyogi, Sandip, Sarkar, Santanu, Tian, Xiaojuan, Chen, Mingguang, Moser, Matthew L., Ayub, Kurshid, Mitchell, Reginald H., Haddon, Robert C. (2015). Stereochemical effect of covalent chemistry on the electronic structure and properties of the carbon allotropes and graphene surfaces . Synthetic Metals.

Yar, M. and Arshad, M. and Farooq, A. and Gilani, M.A. and Ayub, K. and Ejaz, A. and Kumar, A. and Ninomiya, I.(2015). Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for alzheimer's disease . Brazilian Journal of Pharmaceutical Sciences. 51. (1). p. 53--61.

Yar, M., Arshad, M., Farooq, A., Gilani, M.A., Ayub, K., Ejaz, A., Kumar, A., Ninomiya, I.(2015). Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for alzheimer’s disease . Brazilian Journal of Pharmaceutical Sciences. 51. (1). p. 53-61.

Ayub, Khurshid, Yar, Muhammad, Arshad, Muhammad, Farooq, Ariba, Gilani, Mazhar Amjad, Ejaz, Asma, Kumar, Anupriya, Ninomiya, Ichiya (2015). Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease . Brazilian Journal of Pharmaceutical Sciences.

Hung, Tran Quang and Thang, Ngo Ngoc and Hoang, Do Huy and Dang, Tuan Thanh and Ayub, Khurshid and Villinger, Alexander and Lochbrunner, Stefan and Flechsig, Gerd-Uwe and Langer, Peter(2015). Synthesis and Properties of 5,7-Dihydropyrido[3,2- b :5,6- b′ ]diindoles . European Journal of Organic Chemistry. 2015. p. 1007--1019.

Hung, T.Q., Thang, N.N., Hoang, D.H., Dang, T.T., Ayub, K., Villinger, A., Lochbrunner, S., Flechsig, G.-U., Langer, P.(2015). Synthesisandpropertiesof5,7-Dihydropyrido[3,2-b:5,6-b′]diindoles . European Journal of Organic Chemistry. 2015. (5). p. 1007-1019.

Ayub, Khurshid, Tran Quang Hung, Ngo Ngoc Thang, Do Huy Hoang, Tuan Thanh Dang, Villinger, Alexander, Lochbrunner, Stefan, Flechsig, Gerd-Uwe, Langer, Peter (2015). Synthesis and Properties of 5,7-Dihydropyrido[3,2-b:5,6-b ']diindoles . European Journal of Organic Chemistry.

Arshad, MUHAMMAD Nadeem and Mahmood, TARIQ and Zia-Ur-Rehman and Khan, ATHER Faroque and MUHAMMAD and Asiri, ABDULLAH M. and Khan, ISLAM Ullah and RIFFAT-Un-Nisa and Ayub, KHURSHID and Mukhtar, AZAM and Saeed, MUHAMMAD Tariq(2015). Synthesis, Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives: An Experimental and DFT Study. Chinese J struct Chem. 34. (1). p. 15--25.

Arshad, Muhammad Nadeem and Mahmood, Tariq and Khan, Ather Farooq and Zia-ur-Rahman, Muhammad and Asiri, Abdullah M. and Khan, IslamUllah and Nisa, Riffat Un and Ayub, Khurshid and Mukhtar, Azam and Saeed, Muhammad Tariq(2015). Synthesis, Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives: An Experimental and DFT Study . Chinese J struct Chem. 34. (1). p. 15--25.

Muhammad, Nadeem Arshad, Tariq, Mahmood, Ather, Faroque Khan, Muhammad, Zia-Ur-Rehman, Abdullah, M. Asiri, Islam, Ullah Khan, Riffat-Un-Nisa, Khurshid, Ayub, Azam, Mukhtar, Muhammad, Tariq Saeed (2015). Synthesis, Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives: An Experimental and DFT Study . Jiegou Huaxue.

Arshad, Muhammad and Bibi, Aisha and Mahmood, Tariq and Asiri, Abdullah and Ayub, Khurshid(2015). Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study . Molecules. 20. (4). p. 5851--5874.

Arshad, M.N., Bibi, A., Mahmood, T., Asiri, A.M., Ayub, K.(2015). Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study . Molecules. 20. (4). p. 5851-5874.

Ayub, Khurshid, Arshad, Muhammad Nadeem, Bibi, Aisha, Mahmood, Tariq, Asiri, Abdullah M. (2015). Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study . Molecules.

Noreen, M. and Rasool, N. and Gull, Y. and Zubair, M. and Mahmood, T. and Ayub, K. and Nasim, F.-U.-H. and Yaqoob, A. and Zia-Ul-Haq, M. and {De Feo}, V.(2015). Synthesis, Density functional theory (DFT), Urease inhibition and antimicrobial activities of 5-aryl thiophenes bearing sulphonylacetamide moieties . Molecules. 20. (11). p. 19914--19928.

Noreen, M., Rasool, N., Gull, Y., Zubair, M., Mahmood, T., Ayub, K., Nasim, F.-U.-H., Yaqoob, A., Zia-Ul-Haq, M., De Feo, V.(2015). Synthesis, Density functional theory (DFT), Urease inhibition and antimicrobial activities of 5-aryl thiophenes bearing sulphonylacetamide moieties . Molecules. 20. (11). p. 19914-19928.

Ayub, Khurshid, Noreen, Mnaza, Rasool, Nasir, Gull, Yasmeen, Zubair, Muhammad, Mahmood, Tariq, Nasim, Faiz-ul-Hassan, Yaqoob, Asma, Zia-Ul-Haq, Muhammad, de Feo, Vincenzo (2015). Synthesis, Density Functional Theory (DFT), Urease Inhibition and Antimicrobial Activities of 5-Aryl Thiophenes Bearing Sulphonylacetamide Moieties . Molecules.

Arshad, Muhammad Nadeem and Asiri, Abdullah M. and Alamry, Khalid A. and Mahmood, Tariq and Gilani, Mazhar Amjad and Ayub, Khurshid and Birinji, Abdulhadi Salih(2015). Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 142. p. 364--374.

Arshad, M.N., Asiri, A.M., Alamry, K.A., Mahmood, T., Gilani, M.A., Ayub, K., Birinji, A.S.(2015). Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 142. p. 364-374.

Ayub, Khurshid, Arshad, Muhammad Nadeem, Asiri, Abdullah M., Alamry, Khalid A., Mahmood, Tariq, Gilani, Mazhar Amjad, Birinji, Abdulhadi Salih (2015). Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of <i>N</i>-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-<i>N</i>-benzenesulfonohydrazine . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Ali, B.F. and Judeh, Z. and Ayub, K.(2015). Synthesis, structure, spectroscopic and DFT studies of zinc(II) and manganese(II) complexes of 2-pyridine carboxaldehyde-N-methyl-N-2-pyridyl hydrazone . Polyhedron. 101. p. 118--125.

Ali, B.F., Judeh, Z., Ayub, K.(2015). Synthesis, structure, spectroscopic and DFT studies of zinc(II) and manganese(II) complexes of 2-pyridine carboxaldehyde-N-methyl-N-2-pyridyl hydrazone . Polyhedron. 101. p. 118-125.

Ayub, Khurshid, Ali, Basem F., Judeh, Zaher (2015). Synthesis, structure, spectroscopic and DFT studies of zinc(II) and manganese( II) complexes of 2-pyridine carboxaldehyde-N-methyl-N-2-pyridyl hydrazone . Polyhedron.

Khan, N. and Sheikh, N.S. and Khan, A.F. and Ludwig, R. and Mahmood, T. and Rehman, W. and Al-Faiyz, Y.S.S. and Ayub, K.(2015). Towards thermally stable cyclophanediene-dihydropyrene photoswitches . Journal of Molecular Modeling. 21. (6).

Khan, N., Sheikh, N.S., Khan, A.F., Ludwig, R., Mahmood, T., Rehman, W., Al-Faiyz, Y.S.S., Ayub, K.(2015). Towards thermally stable cyclophanediene-dihydropyrene photoswitches . Journal of Molecular Modeling. 21. (6).

Ayub, Khurshid, Khan, Nasir, Sheikh, Nadeem S., Khan, Ather F., Ludwig, Ralf, Mahmood, Tariq, Rehman, Wajid, Al-Faiyz, Yasair S. S. (2015). Towards thermally stable cyclophanediene-dihydropyrene photoswitches . Journal of Molecular Modeling.

Farooq, U., Ayub, K., Hashmi, M.A., Sarwar, R., Khan, A., Ali, M., Ahmad, M., Khan, A.(2015). A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies . Natural Product Research. 29. (9). p. 813-819.

Ayub, Khurshid, Farooq, Umar, Hashmi, Muhammad Ali, Sarwar, Rizwana, Khan, Afsar, Ali, Mumtaz, Ahmad, Manzoor, Khan, Ajmal (2015). A new rosane-type diterpenoid from <i>Stachys parviflora</i> and its density functional theory studies . Natural Product Research.

Nisa, Riffat U. and Hanif, Muhammad and Mahmood, Adeem and Ayub, Khurshid(2014). Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe . Journal of Physical Organic Chemistry. 27. (11). p. 860--866.

Ullah, Habib and Shah, Anwar-ul-Haq Ali and Bilal, Salma and Ayub, Khurshid(2014). Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals . The Journal of Physical Chemistry C. 118. (31). p. 17819--17830.

Hung, Tran Quang and Hoang, Do Huy and Thang, Ngo Ngoc and Dang, Tuan Thanh and Ayub, Khurshid and Villinger, Alexander and Friedrich, Aleksej and Lochbrunner, Stefan and Flechsig, Gerd-Uwe and Langer, Peter(2014). Palladium catalyzed synthesis and physical properties of indolo[2,3-b]quinoxalines . Organic & biomolecular chemistry. 12. (32). p. 6151--66.

Babar, Ayesha and Khalid, Huma and Ayub, Khurshid and Saleem, Sarah and Waseem, Amir and Mahmood, Tariq and Munawar, Munawar Ali and Abbas, Ghulam and Khan, Ather Farooq(2014). Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles . Journal of Molecular Structure. 1072. p. 221--227.

Hashmi, Muhammad Ali and Khan, Afsar and Ayub, Khurshid and Farooq, Umar(2014). Spectroscopic and density functional theory studies of 5,7,3',5'-tetrahydroxyflavanone from the leaves of Olea ferruginea . Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 128. p. 225--30.

Maria and Hanif, Muhammad and Mahmood, Tariq and Ludwig, Ralf and Ayub, Khurshid(2014). Aromaticity of azines through dyotropic double hydrogen transfer reaction . Journal of molecular modeling. 20. (6). p. 2304.

Ayub, Khurshid and Mitchell, Reginald H(2014). Syntheses of dihydropyrene-cyclophanediene negative photochromes containing internal alkenyl and alkynyl groups and comparison of their photochemical and thermochemical properties . The Journal of organic chemistry. 79. (2). p. 664--78.

Ullah, Habib and Rauf, Abdur and Ullah, Zakir and Fazl-i-Sattar and Anwar, Muhammad and Shah, Anwar-ul-Haq Ali and Uddin, Ghias and Ayub, Khurshid(2014). Density functional theory and phytochemical study of Pistagremic acid . Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 118. p. 210--4.

Ullah, H., Rauf, A., Ullah, Z., Fazl-I-Sattar, Anwar, M., Shah, A.-U.-H.A., Uddin, G., Ayub, K.(2014). Density functional theory and phytochemical study of Pistagremic acid . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 118. p. 210-214.

Ayub, Khurshid, Ullah, Habib, Rauf, Abdur, Ullah, Zakir, Fazl-i-Sattar, Anwar, Muhammad, Shah, Anwar-ul-Haq Ali, Uddin, Ghias (2014). Density functional theory and phytochemical study of Pistagremic acid . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Ayub, K., Mitchell, R.H.(2014). Syntheses of dihydropyrene-cyclophanediene negative photochromes containing internal alkenyl and alkynyl groups and comparison of their photochemical and thermochemical properties . Journal of Organic Chemistry. 79. (2). p. 664-678.

Ayub, Khurshid, Mitchell, Reginald H. (2014). Syntheses of Dihydropyrene-Cyclophanediene Negative Photochromes Containing Internal Alkenyl and Alkynyl Groups and Comparison of Their Photochemical and Thermochemical Properties . The Journal of Organic Chemistry.

Farooq, Umar and Ayub, Khurshid and Hashmi, Muhammad Ali and Sarwar, Rizwana and Khan, Afsar and Ali, Mumtaz and Ahmad, Manzoor and Khan, Ajmal(2014). A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies . Natural Product Research. 29. (9). p. 813--819.

Javed, Iqbal, Khurshid, Ayub, Arshad, Muhammad Nadeem, Wang, Yue (2014). Photophysical and electrochemical properties and temperature dependent geometrical isomerism in alkyl quinacridonediimines . New Journal of Chemistry.

Schubert, Christopher P. J. and Bogner, Andreas and Porada, Jan H. and Ayub, Khurshid and Andrea, Tamer and Giesselmann, Frank and Lemieux, Robert P.(2014). Design of liquid crystals with ‘de Vries-like' properties: carbosilane-terminated 5-phenylpyrimidine mesogens suitable for chevron-free FLC formulations . Journal of Materials Chemistry C. 2. (23). p. 4581.

Schubert, C.P.J., Bogner, A., Porada, J.H., Ayub, K., Andrea, T., Giesselmann, F., Lemieux, R.P.(2014). Design of liquid crystals with 'de Vries-like' properties: Carbosilane-terminated 5-phenylpyrimidine mesogens suitable for chevron-free FLC formulations . Journal of Materials Chemistry C. 2. (23). p. 4581-4589.

Ayub, Khurshid, Schubert, Christopher P. J., Bogner, Andreas, Porada, Jan H., Andrea, Tamer, Giesselmann, Frank, Lemieux, Robert P. (2014). Design of liquid crystals with 'de Vries-like' properties: carbosilane-terminated 5-phenylpyrimidine mesogens suitable for chevron-free FLC formulations . Journal of Materials Chemistry C.

Babar, A. and Khalid, H. and Ayub, K. and Saleem, S. and Waseem, A. and Mahmood, T. and Munawar, M.A. and Abbas, G. and Khan, A.F.(2014). Erratum: Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles (Journal of Molecular Structure (2014) 1072 (221-227)) . Journal of Molecular Structure. 1076. p. 743.

Babar, A., Khalid, H., Ayub, K., Saleem, S., Waseem, A., Mahmood, T., Munawar, M.A., Abbas, G., Khan, A.F.(2014). Erratum: Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles (Journal of Molecular Structure (2014) 1072 (221-227)) . Journal of Molecular Structure. 1076.

Ayub, Khurshid, Babar, Ayesha, Khalid, Tiuma, Saleem, Sarah, Waseem, Amir, Mahmood, Tariq, Munawar, Munawar Ali, Abbas, Ghulam, Khan, Ather Farooq (2014). Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles (vol 1072, pg 221, 2014) . Journal of Molecular Structure.

Maria, Hanif, M., Mahmood, T., Ludwig, R., Ayub, K.(2014). Aromaticity of azines through dyotropic double hydrogen transfer reaction . Journal of Molecular Modeling. 20. (6).

Ayub, Khurshid, Maria, Hanif, Muhammad, Mahmood, Tariq, Ludwig, Ralf (2014). Aromaticity of azines through dyotropic double hydrogen transfer reaction . Journal of Molecular Modeling.

Hashmi, M.A., Khan, A., Ayub, K., Farooq, U.(2014). Spectroscopic and density functional theory studies of 5,7,3′, 5′-tetrahydroxyflavanone from the leaves of Olea ferruginea . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 128. p. 225-230.

Ayub, Khurshid, Hashmi, Muhammad Ali, Khan, Afsar, Farooq, Umar (2014). Spectroscopic and density functional theory studies of 5,7,3 ',5 '-tetrahydroxyflavanone from the leaves of Olea ferruginea . Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.

Babar, A., Khalid, H., Ayub, K., Saleem, S., Waseem, A., Mahmood, T., Munawar, M.A., Abbas, G., Khan, A.F.(2014). Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles . Journal of Molecular Structure. 1072. (1). p. 221-227.

Ayub, Khurshid, Babar, Ayesha, Khalid, Huma, Saleem, Sarah, Waseem, Amir, Mahmood, Tariq, Munawar, Munawar Ali, Abbas, Ghulam, Khan, Ather Farooq (2014). Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles . Journal of Molecular Structure.

Hung, T.Q., Hoang, D.H., Thang, N.N., Dang, T.T., Ayub, K., Villinger, A., Friedrich, A., Lochbrunner, S., Flechsig, G.-U., Langer, P.(2014). Palladium catalyzed synthesis and physical properties of indolo[2,3-b]quinoxalines . Organic and Biomolecular Chemistry. 12. (32). p. 6151-6166.

Ayub, Khurshid, Tran Quang Hung, Do Huy Hoang, Ngo Ngoc Thang, Tuan Thanh Dang, Villinger, Alexander, Friedrich, Aleksej, Lochbrunner, Stefan, Flechsig, Gerd-Uwe, Langer, Peter (2014). Palladium catalyzed synthesis and physical properties of indolo[2,3-b]quinoxalines . Organic & Biomolecular Chemistry.

Ullah, H., Shah, A.-U.-H.A., Bilal, S., Ayub, K.(2014). Doping and dedoping processes of polypyrrole: DFT study with hybrid functionals . Journal of Physical Chemistry C. 118. (31). p. 17819-17830.

Ayub, Khurshid, Ullah, Habib, Shah, Anwar-ul-Haq Ali, Bilal, Salma (2014). Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals . The Journal of Physical Chemistry C.

Maria, Nisa, R.U., Hanif, M., Mahmood, A., Ayub, K.(2014). Aromaticities of azines relative to benzene; A theoretical approach through the dimethyldihydropyrene probe . Journal of Physical Organic Chemistry. 27. (11). p. 860-866.

Ayub, Khurshid, Maria, Nisa, Riffat U., Hanif, Muhammad, Mahmood, Adeem (2014). Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe . Journal of Physical Organic Chemistry.

(2013). Photophysical and electrochemical properties and temperature dependent geometrical isomerism in alkyl quinacridonediimines . New Journal of Chemistry.

Ullah, Habib and Shah, Anwar-ul-Haq Ali and Bilal, Salma and Ayub, Khurshid(2013). DFT Study of Polyaniline NH 3 , CO 2 , and CO Gas Sensors: Comparison with Recent Experimental Data . The Journal of Physical Chemistry C. 117. (45). p. 23701--23711.

Khalid, Huma and Hanif, Muhammad and Hashmi, Muhammad and Mahmood, Tariq and Ayub, Khurshid and Monim-ul-Mehboob, Muhammad(2013). Copper Complexes of Bioactive Ligands with Superoxide Dismutase Activity . Mini-Reviews in Medicinal Chemistry. 13. (13). p. 1944--1956.

Ullah, Habib and Ayub, Khurshid and Ullah, Zakir and Hanif, Muhammad and Nawaz, Raziq and Shah, Anwar-ul-Haq Ali and Bilal, Salma(2013). Theoretical insight of polypyrrole ammonia gas sensor . Synthetic Metals. 172. p. 14--20.

Shahzad, Nasir and Nisa, Riffat Un and Ayub, Khurshid(2013). Substituents effect on thermal electrocyclic reaction of dihydroazulene–vinylheptafulvene photoswitch: a DFT study to improve the photoswitch . Structural Chemistry. 24. (6). p. 2115--2126.

{Ul Haq}, Rizwan and Wahab, Abdul and Ayub, Khurshed and Mehmood, Khalid and Sherkheli, M Azhar and Khan, Rafeeq Alam and Raza, Mohsin(2013). Antitussive Efficacy and Safety Profile of Ethyl Acetate Fraction of Terminalia chebula . ISRN pharmacology. 2013. p. 256934.

Ayub, Khurshid, Mahmood, Tariq (2013). DFT Studies of Halogen Bonding Abilities of Nitrobenzene with Halogens and Chlorofluorocarbons . Journal of Chemical Society of Pakistan.

Ayub, Khurshid and Mahmood, Tariq(2013). DFT studies of halogen bonding abilities of nitrobenzene with halogens and chlorofluorocarbons. J Chem Soc Pak. 35. (3). p. 617--620.

Ayub, K., Mahmood, T.(2013). DFT studies of halogen bonding abilities of nitrobenzene with halogens and chlorofluorocarbons . Journal of the Chemical Society of Pakistan. 35. (3). p. 617-620.

Ullah, Habib and Shah, Anwar-ul-Haq Ali and Ayub, Khurshid and Bilal, Salma(2013). Density Functional Theory Study of Poly( o -phenylenediamine) Oligomers . The Journal of Physical Chemistry C. 117. p. 4069--4078. American Chemical Society

Ullah, H., Shah, A.-U.-H.A., Ayub, K., Bilal, S.(2013). Density functional theory study of poly(o -phenylenediamine) oligomers . Journal of Physical Chemistry C. 117. (8). p. 4069-4078.

Ayub, Khurshid, Ullah, Habib, Shah, Anwar-ul-Haq Ali, Bilal, Salma (2013). Density Functional Theory Study of Poly(<i>o</i>-phenylenediamine) Oligomers . The Journal of Physical Chemistry C.

Wu, Xiao-Feng and Sharif, Muhammad and Pews-Davtyan, Anahit and Langer, Peter and Ayub, Khurshid and Beller, Matthias(2013). The First Zn II -Catalyzed Oxidative Amidation of Benzyl Alcohols with Amines under Solvent-Free Conditions . European Journal of Organic Chemistry. 2013. (14). p. 2783--2787.

Wu, X.-F., Sharif, M., Pews-Davtyan, A., Langer, P., Ayub, K., Beller, M.(2013). The First ZnII-Catalyzed Oxidative Amidation of Benzyl Alcohols with Amines under Solvent-Free Conditions . European Journal of Organic Chemistry. (14). p. 2783-2787.

Ayub, Khurshid, Wu, Xiao-Feng, Sharif, Muhammad, Pews-Davtyan, Anahit, Langer, Peter, Beller, Matthias (2013). The First ZnII-Catalyzed Oxidative Amidation of Benzyl Alcohols with Amines under Solvent-Free Conditions . European Journal of Organic Chemistry.

Shahzad, N., Nisa, R.U., Ayub, K.(2013). Substituents effect on thermal electrocyclic reaction of dihydroazulene-vinylheptafulvene photoswitch: A DFT study to improve the photoswitch . Structural Chemistry. 24. (6). p. 2115-2126.

Ayub, Khurshid, Shahzad, Nasir, Nisa, Riffat Un (2013). Substituents effect on thermal electrocyclic reaction of dihydroazulene-vinylheptafulvene photoswitch: a DFT study to improve the photoswitch . Structural Chemistry.

Ullah, H., Ayub, K., Ullah, Z., Hanif, M., Nawaz, R., Shah, A.-U.-H.A., Bilal, S.(2013). Theoretical insight of polypyrrole ammonia gas sensor . Synthetic Metals. 172. p. 14-20.

Ayub, Khurshid, Ullah, Habib, Ullah, Zakir, Hanif, Muhammad, Nawaz, Raziq, Shah, Anwar-ul-Haq Ali, Bilal, Salma (2013). Theoretical insight of polypyrrole ammonia gas sensor . Synthetic Metals.

Khalid, H., Hanif, M., Hashmi, M.A., Mahmood, T., Ayub, K., Monim-ul-Mehboob, M.(2013). Copper complexes of bioactive ligands with superoxide dismutase activity . Mini-Reviews in Medicinal Chemistry. 13. (13). p. 1944-1956.

Ayub, Khurshid, Khalid, Huma, Hanif, Muhammad, Hashmi, Muhammad Ali, Mahmood, Tariq, Monim-ul-Mehboob, Muhammad (2013). Copper Complexes of Bioactive Ligands with Superoxide Dismutase Activity . Mini-Reviews in Medicinal Chemistry.

Iaroshenko, V.O., Ostrovskyi, D., Ayub, K., Spannenberg, A., Langer, P.(2013). Synthesis of 4-trifluoromethylpyridines by [5+1] cyclization of 3-hydroxy-pent-4-yn-1-ones with urea . Advanced Synthesis and Catalysis. 355. (2-3). p. 576-588.

Ayub, Khurshid, Iaroshenko, Viktor O., Ostrovskyi, Dmytro, Spannenberg, Anke, Langer, Peter (2013). Synthesis of 4-Trifluoromethylpyridines by [5+1] Cyclization of 3-Hydroxy-pent-4-yn-1-ones with Urea . Advanced Synthesis & Catalysis.

Ullah, H., Shah, A.-U.-H.A., Bilal, S., Ayub, K.(2013). DFT study of polyaniline NH<inf>3</inf>, CO<inf>2</inf>, and CO gas sensors: Comparison with recent experimental data . Journal of Physical Chemistry C. 117. (45). p. 23701-23711.

Ayub, Khurshid, Ullah, Habib, Shah, Anwar-ul-Haq Ali, Bilal, Salrna (2013). DFT Study of Polyaniline NH₃, CO₂, and CO Gas Sensors: Comparison with Recent Experimental Data . The Journal of Physical Chemistry C.

Specowius, Verena and Bendrath, Franziska and Winterberg, Marleen and Ayub, Khurshid and Langer, Peter(2012). Synthesis of Functionalized Indolizines by Lewis Acid-Mediated Cyclocondensation of 3-(Pyridin-2-yl)-propiolates with Enones . Advanced Synthesis & Catalysis. 354. (6). p. 1163--1169.

Hussain, Zakir and Hopf, Henning and Ayub, Khurshid and Eichhorn, S Holger(2012). Synthesis of 2,6-disubstituted tetrahydroazulene derivatives . Beilstein journal of organic chemistry. 8. p. 693--8.

Jayalakshmi, V. and Ayub, K. and Lemieux, R. P.(2012). Electroclinic Effect in Axially Chiral Organosiloxane Liquid Crystals . Ferroelectrics. 431. (1). p. 89--98.

Jayalakshmi, V., Ayub, K., Lemieux, R.P.(2012). Electroclinic effect in axially chiral organosiloxane liquid crystals . Ferroelectrics. 431. (1). p. 89-98.

Jayalakshmi, V., Ayub, K., Lemieux, R. P. (2012). Electroclinic Effect in Axially Chiral Organosiloxane Liquid Crystals . Ferroelectrics.

Hussain, Z., Hopf, H., Ayub, K., Eichhorn, S.H.(2012). Synthesis of 2,6-disubstituted tetrahydroazulene derivatives . Beilstein Journal of Organic Chemistry. 8. p. 693-698.

Ayub, Khurshid, Hussain, Zakir, Hopf, Henning, Eichhorn, S. Holger (2012). Synthesis of 2,6-disubstituted tetrahydroazulene derivatives . Beilstein Journal of Organic Chemistry.

Ali Salman, G., Un Nisa, R., Iaroshenko, V.O., Iqbal, J., Ayub, K., Langer, P.(2012). Pyrrole versus quinoline formation in the palladium catalyzed reaction of 2-alkynyl-3-bromothiophenes and 2-alkynyl-3-bromofurans with anilines. A combined experimental and computational study . Organic and Biomolecular Chemistry. 10. (47). p. 9464-9473.

Ayub, Khurshid, Salman, Ghazwan Ali, Nisa, Riffat Un, Iaroshenko, Viktor O., Iqbal, Jamshed, Langer, Peter (2012). Pyrrole versus quinoline formation in the palladium catalyzed reaction of 2-alkynyl-3-bromothiophenes and 2-alkynyl-3-bromofurans with anilines. A combined experimental and computational study . Organic & Biomolecular Chemistry.

Specowius, V., Bendrath, F., Winterberg, M., Ayub, K., Langer, P.(2012). Synthesis of functionalized indolizines by lewis acid-mediated cyclocondensation of 3-(Pyridin-2-yl)-propiolates with enones . Advanced Synthesis and Catalysis. 354. (6). p. 1163-1169.

Ayub, Khurshid, Specowius, Verena, Bendrath, Franziska, Winterberg, Marleen, Langer, Peter (2012). Synthesis of Functionalized Indolizines by Lewis Acid-Mediated Cyclocondensation of 3-(Pyridin-2-yl)-propiolates with Enones . Advanced Synthesis & Catalysis.

Ayub, Khurshid and Li, Rui and Bohne, Cornelia and Williams, Richard Vaughan and Mitchell, Reginald H(2011). Calculation driven synthesis of an excellent dihydropyrene negative photochrome and its photochemical properties . Journal of the American Chemical Society. 133. (11). p. 4040--4045.

Ayub, K., Li, R., Bohne, C., Williams, R.V., Mitchell, R.H.(2011). Calculation driven synthesis of an excellent dihydropyrene negative photochrome and its photochemical properties . Journal of the American Chemical Society. 133. (11). p. 4040-4045.

Ayub, Khurshid, Li, Rui, Bohne, Cornelia, Williams, Richard Vaughan, Mitchell, Reginald H. (2011). Calculation Driven Synthesis of an Excellent Dihydropyrene Negative Photochrome and its Photochemical Properties . Journal of the American Chemical Society.

Yoon, Hyungguen and Agra-Kooijman, Dena M and Ayub, Khurshid and Lemieux, Robert P and Kumar, Satyendra(2011). Direct observation of diffuse cone behavior in de Vries smectic-A and -C phases of organosiloxane mesogens . Physical review letters. 106. (8). p. 087801.

Yoon, H., Agra-Kooijman, D.M., Ayub, K., Lemieux, R.P., Kumar, S.(2011). Direct observation of diffuse cone behavior in de Vries smectic-A and -C phases of organosiloxane mesogens . Physical Review Letters. 106. (8).

Ayub, Khurshid, Yoon, HyungGuen, Agra-Kooijman, Dena M., Lemieux, Robert P., Kumar, Satyendra (2011). Direct Observation of Diffuse Cone Behavior in de Vries Smectic-A and -C Phases of Organosiloxane Mesogens . Physical Review Letters.

Roberts, Jeffrey C and Kapernaum, Nadia and Song, Qingxiang and Nonnenmacher, Dorothee and Ayub, Khurshid and Giesselmann, Frank and Lemieux, Robert P(2010). Design of liquid crystals with "de Vries-like" properties: frustration between SmA- and SmC-promoting elements . Journal of the American Chemical Society. 132. (1). p. 364--70.

Roberts, J.C., Kapernaum, N., Song, Q., Nonnenmacher, D., Ayub, K., Giesselmann, F., Lemieux, R.P.(2010). Design of liquid crystals with "de Vries-like" properties: Frustration between SmA- and SmC-promoting elements . Journal of the American Chemical Society. 132. (1). p. 364-370.

Ayub, Khurshid, Roberts, Jeffrey C., Kapernaum, Nadia, Song, Qingxiang, Nonnenmacher, Dorothee, Giesselmann, Frank, Lemieux, Robert P. (2010). Design of Liquid Crystals with "de Vries-like" Properties: Frustration between SmA- and SmC-Promoting Elements . Journal of the American Chemical Society.

Ayub, Khurshid and Moran, Mark and Lazar, Carmen and Lemieux, Robert P.(2010). Liquid crystals with axially chiral 3,3′-dinitro-2,2′,6,6′-tetramethylbiphenyl cores: the lateral shielding effect of bicyclo[2.2.2]octane-1-carboxylate terminal chains . Journal of Materials Chemistry. 20. (32). p. 6655.

Ayub, K., Moran, M., Lazar, C., Lemieux, R.P.(2010). Liquid crystals with axially chiral 3,3′-dinitro-2,2′,6, 6′-tetramethylbiphenyl cores: The lateral shielding effect of bicyclo[2.2.2]octane-1-carboxylate terminal chains . Journal of Materials Chemistry. 20. (32). p. 6655-6661.

Ayub, Khurshid, Moran, Mark, Lazar, Carmen, Lemieux, Robert P. (2010). Liquid crystals with axially chiral 3,3 '-dinitro-2,2 ',6,6 '-tetramethylbiphenyl cores: the lateral shielding effect of bicyclo[2.2.2]octane-1-carboxylate terminal chains . Journal of Materials Chemistry.

Laali, Kenneth K and Okazaki, Takao and Mitchell, Reginald H and Ayub, Khurshid and Zhang, Rui and Robinson, Stephen G(2008). Stable ion NMR and GIAO-DFT study of novel cations from 8,16-dicyano[2.2]metacyclophanedienes and from strategically substituted/benzannelated dihydropyrenes: charge-induced tropicity modulation and pi-switching . The Journal of organic chemistry. 73. (2). p. 457--466.

Laali, K.K., Okazaki, T., Mitchell, R.H., Ayub, K., Zhang, R., Robinson, S.G.(2008). Stable ion NMR and GIAO-DFT study of novel cations from 8,16-dicyano[2.2]metacyclophanedienes and from strategically substituted/benzannelated dihydropyrenes: Charge-induced tropicity modulation and π-switching . Journal of Organic Chemistry. 73. (2). p. 457-466.

Ayub, Khurshid, Laali, Kenneth K., Okazaki, Takao, Mitchell, Reginald H., Zhang, Rui, Robinson, Stephen G. (2008). Stable ion NMR and GIAO-DFT study of novel cations from 8,16-dicyano[2.2]metacyclophanedienes and from strategically substituted/benzannelated dihydropyrenes: Charge-induced tropicity modulation and pi-switching . The Journal of Organic Chemistry.

Ayub, Khurshid and Zhang, Rui and Robinson, Stephen G and Twamley, Brendan and Williams, Richard Vaughan and Mitchell, Reginald H(2008). Suppressing the thermal metacyclophanediene to dihydropyrene isomerization: synthesis and rearrangement of 8,16-dicyano[2.2]metacyclophane-1,9-diene and evidence supporting the proposed biradicaloid mechanism . The Journal of organic chemistry. 73. (2). p. 451--456.

Ayub, K., Zhang, R., Robinson, S.G., Twamley, B., Williams, R.V., Mitchell, R.H.(2008). Suppressing the thermal metacyclophanediene to dihydropyrene isomerization: Synthesis and rearrangement of 8,16-dicyano[2.2]metacyclophane-1,9-diene and evidence supporting the proposed biradicaloid mechanism . Journal of Organic Chemistry. 73. (2). p. 451-456.

Ayub, Khurshid, Zhang, Rui, Robinson, Stephen G., Twamley, Brendan, Williams, Richard Vaughan, Mitchell, Reginald H. (2008). Suppressing the thermal metacyclophanediene to dihydropyrene isomerization: Synthesis and rearrangement of 8,16-dicyano[2.2]metacyclophane-1,9-diene and evidence supporting the proposed biradicaloid mechanism . The Journal of Organic Chemistry.

Iaroshenko, Viktor O. and Ostrovskyi, Dmytro and Ayub, Khurshid and Spannenberg, Anke and Langer, Peter(2005). Synthesis of 4-Trifluoromethylpyridines by [5+1] Cyclization of 3-Hydroxy-pent-4-yn-1-ones with Urea . Advanced Synthesis & Catalysis. p. n/a--n/a.

OTHER

Kanwal, N., Hussain, R., Satar, A., Assiri, M.A., Imran, M., Hussain, A., Yawer, M.A., Hussain, R., Mehboob, M.Y., Khalid, M., et al.(2022). DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell . ResearchSquare.

Ishaq, M., Shehzad, R.A., Ayub, K., Iqbal, J.(2021). DFT Study of Super Halogen Doped Borophene With Enhanced Nonlinear Optical Properties . ResearchSquare.

Hussnain, M., Shehzad, R.A., Muhammad, S., Iqbal, J., Al-Sehemi, A.G., Alarfaji, S.S., Ayub, K., Yaseen, M.(2021). Shedding Light on the Optical and Nonlinear Optical Properties of Super-Alkali Doped Borophene . ResearchSquare.

Hanif, A., Khera, R.A., Ayub, K., Iqbal, J.(2020). Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study . SSRN.

Iqbal, Jamshed and Langer, Peter and Ayub, Khurshid and Salman, Ghazwan and Nissa, Rifat and Iaroshenko, Viktor(2012). Pyrrole versus quinoline formation in the palladium catalyzed reaction of 2-alkynyl-3-bromothiophenes and 2-alkynyl-3-bromofurans with anilines. A combined experimental and computational study . Organic & Biomolecular Chemistry.

CONFERENCE PAPER

Ayub, Kamran, Zagurskis, Valerijs (2016). SMART Incubator: Implementation of Impulse Radio-Ultra WideBand based PA-MAC architecture in Wireless Body Area Network . International Conference on Systems Informatics, Modelling and Simulation (SIMS).

Yoon, H. and Agra-Kooijman, D.M. and Ayub, K. and Lemieux, R.P. and Kumar, S.(2011). Diffuse cone behavior and microscopic structure of the de Vries smectic-A and smectic-C phases . Proceedings of SPIE - The International Society for Optical Engineering. 8114.

Yoon, H., Agra-Kooijman, D.M., Ayub, K., Lemieux, R.P., Kumar, S.(2011). Diffuse cone behavior and microscopic structure of the de Vries smectic-A and smectic-C phases . Proceedings of SPIE - The International Society for Optical Engineering. 8114.

Ayub, Khurshid, Yoon, HyungGuen, Agra-Kooijman, Dena M., Lemieux, Robert P., Kumar, Satyendra (2011). Diffuse cone behavior and microscopic structure of the de Vries smectic-A and smectic-C phases . Proceedings of SPIE - The International Society for Optical Engineering.