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Hire Dr. Hardik L. K.

India

USD 40 /hr

Computational Materials Scientist | DFT | Machine Learning Potentials | Molecular Dynamics | Python

Profile Summary

I am a Computational Materials Scientist with a PhD and postdoctoral research experience in first-principles simulations, molecular dynamics, and machine learning for materials discovery. My work focuses on understanding and predicting the structural, electronic, thermal, and transport properties of materials for energy and environmental applications. I have authored more than 25 peer-reviewed research articles and have extensive experience with density functional theory (VASP and Quantum ESPRESSO), molecular dynamics (LAMMPS and GPUMD), machine-learning interatomic potentials (MACE and NEP), and high-performance computing. I also develop Python-based workflows for automating simulations, processing large datasets, and analyzing computational results. I can assist with computational materials research, DFT calculations, machine-learning potential development, workflow automation, scientific programming, data analysis, and technical writing. I enjoy working with academic groups, startups, and industry partners to solve challenging research problems and deliver reliable computational solutions.

Subject Matter Expertise

• ★ Materials Science & Engineering
• ★ Computer Simulation/Computational Modeling
• ☆ Catalysis
• ☆ Nanotechnology & Nanomaterials
• ☆ Carbon Materials
• ☆ Powders & Bulk Materials
• ☆ Quantum Chemistry
• ☆ Computational Chemistry
• ☆ Data Analysis
• ☆ Renewable Energy
• ☆ Solar Energy

Services

• Writing
• Research
• Data & AI

Writing Technical Writing, General Proofreading & Editing

Research Scientific and Technical Research, Systematic Literature Review

Data & AI Statistical Analysis, Data Visualization, Data Processing, Data Insights

Work Experience

Università degli Studi di Cagliari

January 2025 - Present

Postdoctoral Researcher

Indian Institute of Technology Bombay

March 2023 - January 2025

Education

Ph.D. (Basic Sciences)

Institute of Infrastructure Technology Research and Management

January 2019 - February 2023

Master of Science (Physics)

The Maharaja Sayajirao University of Baroda Faculty of Science

June 2014 - June 2016

Certifications

• ICTP college on energy transport

  International Center for theoretical physics, Italy

  August 2019 - Present

Publications

JOURNAL ARTICLE

Neha Rajput, Nidheesh Virakante, Hardik L. Kagdada, Ankit Jain (2026). Thermal transport properties of diamond and hard carbon allotrope using machine-learning driven atomistic simulations . Computational Materials Science.

Amit K. Bhojani, Hardik L. Kagdada, Dheeraj K. Singh (2025). Carbon monochalcogenides/graphene van der Waals heterostructures for sustainable energy harvesting . Journal of Physics and Chemistry of Solids.

Amit K. Bhojani, Hardik L. Kagdada, Dheeraj K. Singh (2025). Anomalous behavior of lattice thermal conductivity in two-dimensional carbon chalcogenides . Physical Review B.

Hardik L. Kagdada, Ankit Jain (2025). Anomalous phonon thermal transport in boron chalcogenides: Role of four-phonon scattering . Journal of Applied Physics.

Hardik L. Kagdada, Ankit Jain (2024). Impact of Vacancy Defects on Electrochemical Nitrogen Reduction Reaction Performance of MXenes . ChemPhysChem.

Amit K. Bhojani, Hardik L. Kagdada, Dheeraj K. Singh (2024). Ultrahigh power factor and excellent solar efficiency in two-dimensional hexagonal group-IV–V nanomaterials . Journal of Applied Physics.

Amit K. Bhojani, Hardik L. Kagdada, Rajeev Ahuja, Dheeraj K. Singh(2023). Carbon-based monochalcogenides for efficient solar and heat energy harvesting . Applied Surface Science. 608. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 155121. Elsevier {BV}

Bhojani, A.K., Kagdada, H.L., Ahuja, R., Singh, D.K.(2023). Carbon-based monochalcogenides for efficient solar and heat energy harvesting . Applied Surface Science. 608.

Hardik L. Kagdada, Shovit Bhattacharya, Arnulf Materny, Dheeraj K. Singh (2022). Two-Dimensional Halide Perovskite Materials Featuring 2-(Methylthio)ethylamine Organic Spacers for Efficient Solar and Thermal Energy Harvesting . The Journal of Physical Chemistry C.

Kagdada, H.L., Bhattacharya, S., Materny, A., Singh, D.K.(2022). Two-Dimensional Halide Perovskite Materials Featuring 2-(Methylthio)ethylamine Organic Spacers for Efficient Solar and Thermal Energy Harvesting . Journal of Physical Chemistry C. 126. (50). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 21518-21526.

Pandey, D.K., Kagdada, H.L., Materny, A., Singh, D.K.(2022). Adsorption and breaking of hazardous methyl mercury on hybrid structures of ionic liquids and ZnO nanoclusters . Journal of Molecular Liquids. 364.

Kagdada, H.L., Materny, A., Singh, D.K.(2022). Decreasing toxicity and increasing photoconversion efficiency by Sn-substitution of Pb in 5-ammonium valeric acid-based two-dimensional hybrid perovskite materials . Physical Chemistry Chemical Physics. 24. (38). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 23226-23235.

Kaushik, V., Kagdada, H.L., Singh, D.K., Pathak, S.(2022). Enhancement of SERS effect in Graphene-Silver hybrids . Applied Surface Science. 574.

Hardik L. Kagdada, Sanjeev K. Gupta, Satyaprakash Sahoo, Dheeraj K. Singh(2022). Mobility driven thermoelectric and optical properties of two-dimensional halide-based hybrid perovskites: impact of organic cation rotation . Physical Chemistry Chemical Physics. 24. (15). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 8867--8880. Royal Society of Chemistry ({RSC})

Kagdada, H.L., Gupta, S.K., Sahoo, S., Singh, D.K.(2022). Mobility driven thermoelectric and optical properties of two-dimensional halide-based hybrid perovskites: impact of organic cation rotation . Physical Chemistry Chemical Physics. 24. (15). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 8867-8880.

Sanchora, P., Pandey, D.K., Kagdada, H.L., Singh, D.K.(2022). Understanding the fundamental interaction mechanism of hazardous gases and imidazolium based ionic liquids for efficient gas adsorption . Chemical Engineering Science. 247.

Decreasing toxicity and increasing photoconversion efficiency by Sn-substitution of Pb in 5-ammonium valeric acid-based two-dimensional hybrid perovskite materials <head> <META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent"> </head> . Physical Chemistry Chemical Physics.

Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh(2021). Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction . The Journal of Physical Chemistry A. 125. (12). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2653--2665. American Chemical Society ({ACS})

Pandey, D.K., Kagdada, H.L., Materny, A., Singh, D.K.(2021). Hybrid Structure of Ionic Liquid and TiO₂Nanoclusters for Efficient Hydrogen Evolution Reaction . Journal of Physical Chemistry A. 125. (12). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2653-2665.

Pandey, D.K., Kagdada, H.L., Materny, A., Singh, D.K.(2021). Erratum to “Hybrid structure of ionic liquid and ZnO nano clusters for potential application in dye-sensitized solar cells” [Journal of Molecular Liquids 322 (2021), 114538](S0167732220307145)(10.1016/j.molliq.2020.114538) . Journal of Molecular Liquids. 332.

Pandey, D.K., Kagdada, H.L., Materny, A., Singh, D.K.(2021). Hybrid structure of ionic liquid and ZnO nano clusters for potential application in dye-sensitized solar cells . Journal of Molecular Liquids. 322.

Hardik L. Kagdada, Sanjeev K. Gupta, Satyaprakash Sahoo, Dheeraj K. Singh(2020). Rashba Splitting in Two Dimensional Hybrid Perovskite Materials for High Efficient Solar and Heat Energy Harvesting . The Journal of Physical Chemistry Letters. 11. (18). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 7679--7686. American Chemical Society ({ACS})

Hardik L. Kagdada, Prafulla K. Jha, Piotr Śpiewak, Krzysztof J. Kurzydłowski, Dheeraj K. Singh (2020). Pressure-induced first order phase transition in bulk GeSe . Journal of Applied Physics.

Kagdada, H.L., Gupta, S.K., Sahoo, S., Singh, D.K.(2020). Rashba Splitting in Two Dimensional Hybrid Perovskite Materials for High Efficient Solar and Heat Energy Harvesting . Journal of Physical Chemistry Letters. 11. (18). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 7679-7686.

Kagdada, H.L., Jha, P.K., Śpiewak, P., Kurzydłowski, K.J., Singh, D.K.(2020). Pressure-induced first order phase transition in bulk GeSe . Journal of Applied Physics. 127. (17).

Roondhe, B., Sharma, V., Kagdada, H.L., Singh, D.K., Saha Dasgupta, T., Ahuja, R.(2020). Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study . Applied Surface Science. 533.

Kagdada, H.L., Dabhi, S.D., Mankad, V., Shinde, S.M., Jha, P.K.(2020). First principles study on small ZrAl_n and HfAl_n clusters: Structural, stability, electronic states and CO₂ adsorption . Materials Chemistry and Physics. 239.

Sharma, V., Kagdada, H.L., Jha, P.K.(2020). Four-fold enhancement in the thermoelectric power factor of germanium selenide monolayer by adsorption of graphene quantum dot . Energy. 196.

Sharma, V., Kagdada, H.L., Wang, J., Jha, P.K.(2020). Hydrogen adsorption on pristine and platinum decorated graphene quantum dot: A first principle study . International Journal of Hydrogen Energy. 45. (44). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 23977-23987.

Paridhi Sanchora, Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh(2020). Impact of alkyl chain length and water on the structure and properties of 1-alkyl-3-methylimidazolium chloride ionic liquids . Physical Chemistry Chemical Physics. Royal Society of Chemistry ({RSC})

Sanchora, P., Pandey, D.K., Kagdada, H.L., Materny, A., Singh, D.K.(2020). Impact of alkyl chain length and water on the structure and properties of 1-alkyl-3-methylimidazolium chloride ionic liquids . Physical Chemistry Chemical Physics. 22. (31). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 17687-17704.

Sharma, V., Kagdada, H.L., Jha, P.K., Śpiewak, P., Kurzydłowski, K.J.(2020). Thermal transport properties of boron nitride based materials: A review . Renewable and Sustainable Energy Reviews. 120.

Sharma, V., Kagdada, H.L., Jha, P.K., Śpiewak, P., Kurzydłowski, K.J.(2019). Halogenation of SiGe monolayers: Robust changes in electronic and thermal transport . Physical Chemistry Chemical Physics. 21. (35). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 19488-19498.

Vaishali Sharma, Hardik L. Kagdada, Prafulla K. Jha, Piotr Śpiewak, Krzysztof J. Kurzydłowski(2019). Halogenation of SiGe monolayers: robust changes in electronic and thermal transport . Physical Chemistry Chemical Physics. 21. (35). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 19488--19498. Royal Society of Chemistry ({RSC})

Kagdada, H.L., Jha, P.K., Śpiewak, P., Kurzydłowski, K.J.(2018). Structural stability, dynamical stability, thermoelectric properties, and elastic properties of GeTe at high pressure . Physical Review B. 97. (13).

Kagdada, H.L., Dabhi, S.D., Jha, P.K.(2018). Density functional study of adsorption and desorption dynamics of hydrogen in zirconium doped aluminium clusters . International Journal of Hydrogen Energy. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 21724-21731.

Kagdada, H.L., Jha, P.K., Spiewak, P., Kurzydłowski, K.J.(2018). Understanding the behavior of electronic and phonon transports in germanium based two dimensional chalcogenides . Journal of Applied Physics. 124. (23).

CONFERENCE PAPER

Kagdada, H.L., Sharma, V., Jha, P.K., Singh, D.K.(2020). Strain induced enhancement in thermoelectric power factor of ZrTe₂ . AIP Conference Proceedings. 2265.

Sharma, V., Kagdada, H.L., Singh, D.K., Jha, P.K.(2019). Trapping Melamine with Pristine and Functionalized Graphene Quantum Dots: DFT and SERS Studies . Springer Proceedings in Physics. 236. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 441-451.

Kagdada, H.L., Patel, A., Jha, P.K.(2019). Structural, magnetic and electronic properties of ferrimagnetic and non-magnetic cubic phase of MnV₂O₄ . AIP Conference Proceedings. 2115.

Kagdada, H.L., Dabhi, S.D., Jha, P.K.(2018). Bandgap tuning and enhancement of seebeck coefficient in one dimensional GeSe . AIP Conference Proceedings. 1942.

OTHER

Hardik L. Kagdada, Shweta D. Dabhi, Prafulla K. Jha(2018). Bandgap tuning and enhancement of seebeck coefficient in one dimensional GeSe . AIP Conference Proceedings. Author(s)

Kagdada, H.L., Dabhi, S.D., Mankad, V., Shinde, S.M., Jha, P.K.(2018). First principles study on small ZrAl_nand HfAl_nclusters: Structural, stability, electronic states and CO₂adsorption . arXiv.