Research Areas
All-atom, Coarse-grained and ab initio Molecular Dynamics Simulations
High Performance Computing (HPC), Force-field Development/Refinement
Charge Transport and X-ray/Neutron Scattering Structure of Novel Liquids
Structure and Dynamics of Biomaterials, Biomimetic Membranes (Bilayers, Vesicles), Membrane Fusion, Ion Channels
Structure and Dynamics of Battery Electrolytes, Ionic Liquids, Deep Eutectic Solvents in Bulk and near Interface
Wetting-Dewetting Behaviour, Capillary Evaporation
Li-ion/Na-ion Battery Electrolytes, Solid Electrolyte Interphase (SEI)
Biosketch
Prof. Hemant Kumar Kashyap is Professor in the Department of Chemistry at the Indian Institute of Technology Delhi. He holds a Doctor of Philosophy (Ph.D.) from S. N. Bose National Centre for Basic Sciences, Kolkata (2010). He pursued postdoctoral research at the University of Iowa, USA, and Temple University, USA, before joining IIT Delhi as faculty in 2013.
Prof. Kashyap specializes in theoretical and computational chemistry with emphasis on molecular dynamics simulations, high-performance computing, and modeling of complex chemical and biological systems. His research covers charge transport, ionic and novel liquids, biomaterials, membranes, and battery electrolytes. He has published widely in leading journals, organized international workshops, and guided several Doctor of Philosophy (Ph.D.) scholars.
His academic contributions have been recognized with the Dr. A.P.J. Abdul Kalam HPC Young Researcher Award (2023), the FRSC (London) fellowship, the Veena Arora Early Career Research Award, and the Kusuma Trust Fellowship.
Beyond research, Prof. Kashyap plays an active role in academic leadership at IIT Delhi, serving on high-performance computing committees and leading interdisciplinary initiatives that advance computational science and innovation.
Professional Highlights
Head, School of Interdisciplinary Research (SIRe), IIT Delhi, India (2022 - 2024)
Member, High-Performance Computing (HPC) Core Group, IIT Delhi, India (2016 - present)
Member, HPC Steering Committee, IIT Delhi, India (2019 - present)
Doctor of Philosophy (Ph.D.) Program Coordinator, Chemistry Department, IIT Delhi, India (2015–2017)
Awards & Honours
- Dr. A.P.J. Abdul Kalam HPC Awards – 2023 (Young Researcher Category), HPE/IntelIndia
- Fellow of the Royal Society of Chemistry (FRSC), London, UK (2023-24)
- Mrs. Veena Arora Early Career Research Award, 2021, IIT Delhi
- Kusuma Trust Outstanding Young Faculty Incentive Fellowship (Dec 2013-Nov 2017), Kusuma Trust, IIT Delhi
- SERC Fellowship, Department of Science and Technology, India for International Travel Support
Recent Publications
- Navneet Singh and Hemant K. Kashyap, Liquid Structure of NaTFSI-EmimTFSI Hybrid Aqueous Electrolytes: Beyond the Solubility Limit of NaTFSI-based WiSE, J. Phys. Chem. B, 129, 6933 (2025) (2025)
- Shobhna, Ayishwarya Dutta and Hemant K. Kashyap, Mechanistic Insight on Ethanol Driven Swelling and Disruption of Cholesterol Containing Biomimetic Vesicles from Coarse-grained Molecular Dynamics, J. Comput. Chem. 46, e70050 (2025)
- Ayishwarya Dutta, Monika Kumari and Hemant K. Kashyap, Tracking Cholesterol Flip-Flop in Mammalian Plasma Membrane through Coarse-Grained Molecular Dynamics Simulations, Langmuir, 41, 1651 (2025)
- Cini M Suresh, Mrityunjay K Jha, Navneet, Hemant K Kashyap*, and Pravin Popinand Ingole*, Modulating Molecular Interactions in Bulk and Electrochemical Interfaces of Deep Eutectic Solvent-Based Tailored Electrolytes for Facilitating Reactive CO2 Capture, ACS Sustain. Chem. Eng. 12, 16819 (2024)
- Navneet Singh and Hemant K. Kashyap, Are NaTFSI and NaFSI Salt-Based Water-in-Salt Electrolytes Structurally Similar or Different? J. Phys. Chem. B, 128, 7615 (2024)
- Shobhna, Ayishwarya Dutta, Pratibha Kumari and Hemant K. Kashyap, Stability of Cytoplasmic Membrane of Escherichia coli Bacteria in Aqueous and Ethanolic Environment, Langmuir, 40, 2893 (2024)
- Harender S. Dhattarwal and Hemant K. Kashyap, Unveiling the Influence of Ionic Liquid on the Interfacial Structure and Capacitive Performance of Water-in-Salt Electrolytes at Graphite Electrodes, J. Phys. Chem. C, 128, 536 (2024)
- Monika Kumari, Nadira Khatoon, Rachita Sharma, Sushanth Adusumilli, Anthony Auerbach,* Hemant K. Kashyap,* and Tapan Nayak,* Mechanism of Hydrophobic Gating in the Acetylcholine Receptor Channel Pore, J. Gen. Physiol. 156, e202213189 (2024)