Alumni
Dr. Aman Jindal
Ph.D- IISc, Bengaluru
Post Doc. - Ruhr University, Germany
(With Prof. Dominik Marx)
Inspire Faculty at JNCASR, Bengaluru, Dec. 2025 - May 2026
Ab initio MD, Spectroscopy of condensed systems, Analyzing MD trajectories using Machine Learning
Current: Assistant Professor, MNNIT, Allahabad
Nikhil VS Avula
B.Tech. (Metallurgy), IIT-M & M.Tech. (Metallurgy), IIT-Madras
MS (Engg.) & Ph. D. & Research Associate, Aug. 2016-Mar. 2026
Thesis Title: "Modelling transport properties of complex liquids using atomistic simulations and machine learning"
Current: Postdoctoral fellow, Max Planck Institute, Mainz, Germany
Disha Brahma
B.S-M.S. (Phys.), IISER-Thiruvananthapuram
Ph. D. Student, Sep. 2020-Sep. 2025
Research Associate, Sep. 2025-Apr. 2026
Thesis Title: "Computational Modelling of Aqueous Zinc-Ion Electrolytes and Water Adsorption in Covalent Organic Frameworks"
Current: Postdoctoral fellow,
Oishika Jash
MSc (Chem.), Visva-Bharati Univ., Santiniketan
Ph. D. Student, Aug. 2018-Nov. 2024
Thesis Title: “Molecular modeling studies of protein@MOF and the post-translational modification in an archaeal enzyme”
Current: Postdoctoral fellow, Lund University, Sweden
Anjali Gaur
BSc (PCM), Central Univ. Rajasthan
Integrated Ph. D. student, Aug. 2018-March 2024
Thesis Title: “Empirical and Machine Learned Potential Models for Liquid Ethylene Glycol”
Current: Postdoctoral researcher at PHENIX lab, CNRS, Paris.
Srinath VK Kompella
MSc (Phys.), Central Univ., Hyderabad
Ph. D. Student, Aug. 2016-Aug. 2023
Thesis Title: Computational Investigations to Unravel the Origins of Lag Phase, Chirality Transfer, and Diastereoselectivity in Supramolecular Self assemblies
Current: Scientist, Aganitha Cognitive Solutions, Hyderabad
Nimish Dwarkanath
MSc (Phys.), IIT, Kanpur
Ph. D. Student, Aug. 2016-May 2023
Thesis Title: Unravelling Unusual Adsorption Properties in Flexible Porous Solids Using Molecular Simulations
Current: ML Engineer, Glance, Bengaluru
Srimayee Mukherji
BSc (PCM), St. Joseph's College, Bangalore, MS: JNCASR
Ph. D. Student, Aug 2018-Jan 2023
Thesis Title: Ion Transport and Solvation in Next Generation Battery Electrolytes: Molecular Simulation Studies
Current: Associate Editor, Wiley
Sudarshan Behera
MSc (Chem.), Central Univ., Pondicherry
Ph. D. Student, Aug 2017-July 2022
Thesis Title: Molecular Dynamics Investigations of Solvent-Free Protein Liquids and Ligand-Induced Changes in Enzymes
Current: Senior scientist, Johnson & Johnson Innovative Medicine, Belgium
Divya Bharathi Korlepara
MSc (Phys.), Andhra Univ., Visakhapatnam
Ph. D. Student, Aug. 2015 - July 2020
Thesis Title: Computational Investigations of Mechanisms, Pathway Complexity and Dipole Dynamics in Supramolecular Polymers
Current: Assistant Professor, Dept. of Physics, Vellore Institute of Technology, Chennai
Sudip Das
MSc (Chem.), Visva Bharati Univ., Santiniketan
Ph. D. Student, Aug. 2014-Jun 2020
Thesis Title: Molecular Dynamics Simulation Studies of Interfacial Activation and Thermostability of Enzymes
Current: Associate Professor, Saha Institute of Nuclear Physics, Kolkata
Anirban Mondal
BSc (Chem.), Visva Bharati Univ., Santiniketan
Integrated Ph. D. Student, Aug. 2010-Sep. 2016
Thesis Title: Computational Investigations of Ionic Liquids: Force Field Development, Gas Solubility and Transport
Current: Associate Professor, Dept. of Chemistry, IIT, Gandhinagar
Tarak Karmakar
MSc (Chem.), IIT, Kharagpur
Ph. D. Student, Aug. 2011-Dec. 2016
Thesis Title: Computational Investigations on Decarboxylase and Phosphoribosyltransferease enzymes
Current: Associate Professor, Dept. of Chemistry, IIT, Delhi
Chidambar H Kulkarni
BSc (PCM), Karnatak Univ., Dharwad
Integrated Ph. D. Student, Aug. 2008-Jul. 2015 (Jointly with Prof. Subi J George, JNCASR)
Thesis Title: Investigations into the Molecular Origin of Mechanisms in
Supramolecular Polymerization
Current: Associate Professor, Dept. of Chemistry, IIT, Bombay
Karteek Bejagam
MSc (Phys.), Osmania Univ., Hyderabad
Ph. D. Student, Aug. 2011-Oct. 2016
Thesis Title: Computational Investigations of Supramolecular Polymerization
Current: Process Engineer, Samsung Semiconductor, Texas USA.
Satyanarayana Bonakala
MSc (Chem.), Central Univ., Hyderabad
Ph. D. Student, Aug. 2011-Oct. 2016 (Jointly with Prof. Tapas Maji)
Thesis Title: Modeling Gas adsorption in Porous Solids
Current: Research Engineer, CNRS, Montepellier, France
Sandeep K Reddy
MSc (Phys.), Osmania Univ., Hyderabad
Ph. D. Student, Aug. 2008-Jul. 2013
Thesis Title: Investigations of Carbonic Acid, Dimethyl Carbonate and the Adsorption of CO2 in Framework Solids
Current: Assistant Professor, Centre for Computational and Data Sciences, IIT, Kharagpur
Rajdeep Singh Payal
MSc (Phys.), GB Pant Univ., Pantnagar
Ph. D. Student, Aug. 2010-June 2015
Thesis Title: Atomistic Simulations of Room Temperature Ionic liquids: Biomass Dissolution, Interfaces, and Mixtures
Current: Senior Assistant Professor, Dept. of Physics, Vellore Institute of Technology, Bhopal
Srinivasa G Raju
MSc (Chem.), SSSIHL, Puttaparthi
Ph. D. Student, Aug. 2006-June 2011
Thesis Title: Computer Simulation Studies of Intermolecular Structure, Microheterogeneity and Dynamics in Room Temperature Ionic Liquids
Current: Data Scientist, Canada
Soumya Saswati Sarangi
MSc (Phys.), Utkal Univ., Bhubaneswar
Ph. D. Student, Aug. 2005-Dec. 2010
Thesis Title: Molecular Dynamics Simulation Studies on the Structure, Dynamics, and Interfacial Properties of Room Temperature Ionic Liquids
Current: Asst. Professor, Dept. of Physics, Veer Surendra Sai Univ. of Technology, Burla
B.L. Bhargava
MSc (Phys.), Univ. of Mysore, Mysuru
Ph. D. Student, Aug. 2003-Oct. 2007
Thesis Title: Room Temperature Ionic Liquids: Classical and Ab initio Molecular Dynamics
Simulation Studies
Current: Associate Professor, NISER, Bhubaneswar
Moumita Saharay
MSc (Phys.), Univ. of Calcutta
Ph. D. Student, Aug. 2002-June 2007
Thesis Title: Computer Simulation Studies of Supercritical Carbon Dioxide
Current: Asst. Professor, Dept. of Systems and Computational Biology, Univ. of Hyderabad
Krishnan Marimuthu
MSc (Phys.), American College, Madurai
Ph. D. Student, Aug. 1999-April. 2005
Thesis Title: Phase Behaviour of Linear Molecular Crystals in Bulk and on Graphite : A Molecular Dynamics Simulation Study
Current: Asst. Professor, Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad
Promit Ray
BSc (Chem.), Loyola College, Chennai
MS Student, Jan.2014-April. 2015
Thesis Title: Computational investigations on carbon dioxide adsorption in porous framework solids
Current: Berlin, Germany
Pallabi Haldar
BSc (Chem.), Visva-Bharati Univ., Santiniketan
MS Student, Jan.2013-April. 2014
Thesis Title: Computational Investigations of Carbon Dioxide and Carbonic Acid
Current: Computational Chemist, STFC Hartree Centre, Daresbury, UK
Rahul Sahu
Ph.D, IIT Kharagpur
Research Associate, Jan. 2025-Dec. 2025
Work: Computational study of ion transport in MOFs, Machine Learning
Current: Postdoctoral fellow, IIT Kanpur
Abhishek Sharma
Ph. D. (Chem. Engg.), IIT, Bombay
Post-Doctoral Fellow, Oct. 2019-Aug. 2021
Work: Gas Adsorption in Metal Organic Frameworks
Current: Post-Doctoral Fellow, AMBER & CRANN Institute, Trinity College, Dublin
Shivanand K Veesam
Ph. D. (Chem. Engg.), IISc, Bangalore
Post-Doctoral Fellow, May 2021- Dec. 2022
Work: Machine Learning Models for Viscosity
Current: Asst. Professor, Dept. of Chemical Engg., National Institute of Technology, Calicut
Sourav Palchowdhury
Ph. D. (Chem.), NISER, Bhubaneswar
Post-Doctoral Fellow, June 2017-Nov. 2018
Work: Gas Adsorption in Molecular Crystals
Current: IBS Research Fellow, Korea Univ., Seoul
Saibal Jana
Ph. D. (Chem.), IIT, Kharagpur
Post-Doctoral Fellow,
Work: Gas Adsorption in Metal Organic Framework solids
Current: Karlsruhe Institute of Technology, Germany
Anurag P Sunda
Ph. D. (Chem.), IISER, Pune
Post-Doctoral Fellow, Feb. 2014-Mar. 2015
Work: Solid Electrolytes
Current: Asst. Professor, Dept. of Chemstry, JC Bose Univ. of Science & Tech., Faridabad