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.
bala AT jncasr DOT ac DOT in
Narendra Singh Yogi
MSc (Chem.), Hindu Coolege, DU
Ph. D. Student, Aug. 2025-
Computational Physical Chemistry
Subhom Ghosh
B.Sc(Physics), ABN Seal College, Coochbehar
Integrated Ph. D. Student, Aug. 2024-
Computational Physical Chemistry
Mansi Jain
MSc (Chem.), IISER Pune
Ph. D. Student, Aug. 2024-
Computational Physical Chemistry
Ananta Krushna Sahoo
MSc (Chem.), Utkal Univ., Bhubaneswar
Ph. D. Student, Aug. 2024-
Computational Physical Chemistry
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
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
Rahul Sahu
Ph.D : Centre for Computational and Data Sciences, IIT Kharagpur
Research Associate, JNCASR, Feb. 2025
Water Harvesting, Supramolecular Polymer, Molecular Dynamics, ML Potential, DFT
Computational Physical Chemistry
