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Department of Chemistry
Multi-storey building
5th Floor
IIT Delhi
Hauz Khas, New Delhi 110016
Tel: +91 11 2659 1518
Fax: +91 11 2658 1102


Department of Chemistry
Multi-storey building
7th Floor
IIT Delhi
Tel: +91 11 2659 1518
Fax: +91 11 2658 1102


Born: Ghazipur, Uttar Pradesh
Ph.D.: S. N. Bose National Centre for Basic Sciences (Jadavpur Univ.), Kolkata, India
Post Doctoral Fellow: University of Iowa, Iowa City, USA
Post Doctoral Fellow: Institute for Computational Molecular Science, Philadelphia, USA
Assistant Professor: Indian Institute of Technology Delhi, New Delhi, Dec. 2013–present
E-mail: hkashyap

Group Webpage
Research Interests

Our research work focuses on structure and dynamics of soft condensed matter such as room-temperature ionic liquids, electrolyte solutions, room-temperature polar & non-polar liquids and lipid-membranes. We use state-of-the-art computer simulations, including all-atom, coarse-grained and ab-initio molecular dynamics, and apply principles of various theoretical techniques to elucidate the physicochemical properties of these systems.

Selected Publications

1. Shobha Sharma, Aditya Gupta and Hemant K. Kashyap, How Structure of Pyrrolidinium Ionic Liquids is Susceptible to High Pressure, J. Phys. Chem. B 120, 3206 (2016).
2. Christopher MacDermaid, Hemant K. Kashyap, Russell DeVane, Wataru Shinoda, Jeffery Klauda, Michael L. Klein, and Giacomo Fiorin, Molecular Dynamics Simulations of Cholesterol-rich Membrane Using a Coarse-grained Force Field for Cyclic Alkanes, J. Chem. Phys. 143, 243144 (2015).
3. Shobha Sharma and Hemant K. Kashyap, Structure of Quaternary Ammonium Ionic Liquids at Interfaces: Effects of Cation Tail Modification with Isoelectronic Groups, J. Phys. Chem. C 119, 23955 (2015).
4. Aditya Gupta, Shobha Sharma and Hemant K. Kashyap, Composition Dependent Structural Organization in Trihexyl(tetradecyl)phosphonium Chloride Ionic Liquid - Methanol Mixtures, J. Chem. Phys. 142, 134503 (2015).

Group Members

Ph. D. Students
Shobha Sharma (UGC JRF)
Pratibha Kumari (Institute JRF)
Aditya Gupta (UGC JRF)
Supreet Kaur (UGC JRF)
Deep Narayan Maurya (CSIR JRF)
Vikas (CSIR JRF) Jointly with IOC

M. Tech. Students
Prashant Pandey

M. Sc. Students
Shradha Aggrawal
Vaishali Thakur
Shubham Sharma


For email suffix

Department of Chemistry, Indian Institute of Technology Delhi