People

Get to know the talented individuals who make up the Molecular Simulations Laboratory team. Our diverse group includes students and postdoctoral fellows dedicated to advancing research in computational chemistry & physics and molecular simulations.

Balasubramanian Sundaram,

Professor, Chemistry and Physics of Materials Unit, JNCASR, Bangalore

Google Scholar

bala AT jncasr DOT ac DOT in

Ananta Krushna Sahoo

MSc (Chem.), Utkal Univ., Bhubaneswar

Ph. D. Student, Aug. 2024-

Computational Physical Chemistry

ananta@jncasr.ac.in

Debendra Meher

MSc (Phys.), SNBNCBS, Kolkata

Ph. D. Student, Aug. 2023-

Machine-Learned Potentials to Model Materials

Computational Physical Chemistry

Sayantan Maity

MSc (Phys.), IISER, Kolkata

Ph. D. Student, Sep 2021-

Self-Assembly, Enhanced Sampling, Supramolecular Interactions

Computational Physical Chemistry

Disha Brahma

B.S-M.S. (Phys.), IISER-Thiruvananthapuram

Ph. D. Student, Sep 2020

Atmospheric Water Harvest, Machine-Learned Potentials for Electrolytes

Computational Physical Chemistry

Megha

MSc (Chem.), IIT-Delhi

Ph. D. Student, Jan. 2021-

Supramolecular Polymerization, Pathway Complexity, Free Energy Calculations

Computational Physical Chemistry

Oishika Jash

MSc (Chem.), Santiniketan Univ.

Ph. D. Student, Aug. 2018-Nov. 2024 (Degree Award Awaited)

Protein@MOF, Mechanism of Post-Translational Modification of Enzymes, QM/MM-MD Simulations

Computational Physical Chemistry

Anjali Gaur

BSc (PCM), Central Univ. Rajasthan

Integrated Ph. D. Student, Aug. 2018-March 2024 (Currently a Post-Doctoral Fellow)

Molecular Liquids, Ethylene Glycol, Ab initio MD simulations, Force Field Development, Liquid-Vapor Interfaces, Machine-Learned Potentials

Computational Physical Chemistry

Nikhil VS Avula

B.Tech. (Metallurgy), IIT-M & M.Tech. (Metallurgy), IIT-Madras

MS (Engg.) & Ph. D. at JNCASR, Aug. 2016-Jan. 2024 (Currently a Post-Doctoral Fellow)

Room Temperature Ionic Liquids, Force Field Development, Machine Learning, Machine-Learned Potentials for Aqueous Electrolytes

Computational Physical Chemistry

debendram@jncasr.ac.in