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Hire Dr. Venkatesh N.

India

USD 15 /hr

Simulation Strategist & DFT Analyst with 3 years experience

Profile Summary

I am a PhD researcher in molecular simulation with more than three years of experience in molecular dynamics (MD) simulations and density functional theory (DFT) calculations. My research focuses on gas adsorption, intermolecular interactions, and reaction mechanisms in advanced materials such as covalent organic frameworks (COFs) and molecular systems. I have extensive hands-on experience in performing atomistic simulations using GROMACS and quantum-chemical calculations using Gaussian. My work includes adsorption studies of CO₂/CH₄ in COF materials, spatial correlation analysis, density mapping, intermolecular interaction analysis, and structure optimization using DFT methods. Currently, I am working on computational studies related to nitrate reduction using both MD simulations and quantum-chemical calculations to understand intermolecular interactions and reaction behavior at the molecular level. In addition to simulations, I have strong experience in preparing publication-quality figures, analyzing simulation data, and writing clear and professional scientific reports. With three years of research experience in computational chemistry and molecular simulation, I aim to provide accurate, reliable, and publication-quality results for research projects, data analysis tasks, and scientific consulting work.

Subject Matter Expertise

• ★ Quantum Chemistry
• ★ Computational Chemistry
• ★ Computer Simulation/Computational Modeling
• ☆ Data Analysis
• ☆ Thermodynamics

Services

• Writing

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

Work Experience

Junior Research Fellow

Indian Institute of Technology Patna

July 2024 - July 2029

Scientific Projects

NIT Meghalaya

July 2023 - May 2024

Education

Phd in Chemistry

IIT Patna

July 2024 - Present

MSc Chemistry (Department of Chemistry)

National Institute of Technology Meghalaya

August 2022 - May 2024

Certifications

• Masters Degree in Chemistry

  NIT Meghalaya

  July 2022 - May 2024

Publications

JOURNAL ARTICLE

Venkatesh Nagaraj, Snehasis Daschakraborty (2026). Structural Origin of Translational Jumps and Allied Dynamical Anomalies in Supercooled Water . The Journal of Physical Chemistry B.

Venkatesh N, Palash Jyoti Boruah, Anuva Samanta, Amit Kumar Paul (2025). A Theoretical Investigation on the Role of Primary, Secondary, and Tertiary Amine Substituents in Excited State Intramolecular Proton Transfer of <i>p</i>‐Amino <i>o</i>‐Hydroxy Benzaldehyde . Chemistry – An Asian Journal.

Nirupma Rani, Venkatesh Nagaraj, Snehasis Daschakraborty (2025). Molecular Insights into Osmolyte‐Mediated Adaptation of Lipid Membrane of Extremophiles . Chemistry – An Asian Journal.

Venkatesh N, Palash Jyoti Boruah, Anuva Samanta, Amit Paul (2024). A detailed theoretical investigation on intramolecular charge transfer mechanism of primary, secondary, and tertiary p-amino substituted benzaldehyde . Chemical Physics Impact.