Welcome to
Theoretical and Computational Molecular Chemistry Group
Department of Chemistry
Indian Institute of Technology Delhi
PI: Dr. Hemant Kumar Kashyap
Research Interest
- Solid-electrolyte Interphase (SEI): Mechanism of Formation and Composition
- Intercalation-deintercalation of Electrolyte Species in Nanoscale Confinement
- Li-ion based Battery Electrolytes
- Solvent-in-salt Electrolytes (SiSE)
- Water-in-salt Electrolytes (WiSE)
- WiS-IL Hybrid Electrolytes (WSHE)
- Na-ion based Battery Electrolytes
- Microstructures of DESs
- Impact of Hydration on the Microstructure of DESs
- DESs as Capturing Agents for Flue/Anthropogenic Gases
- Structure and Dynamics of Hydrophobic DESs
- Role of DESs and their Hydration on the Structural Changes and Stability of Proteins
- Application of HDESs in Extraction Process
- Bulk/interfacial/confinement structural studies of traditional ILs
- Bulk and Interfacial Structure of Bio-ILs
- Effect of Small Molecules/Ionic Liquids on Biomimmetic Homogeneous and Heterogeneous Membranes
- Antibacterial Activity of Solvents/Polymers/Nanosheets
- Ion Transport through Transmembrane Proteins (Ion-channel)
- Interaction of Plasma membrane with Bacterial membranes
- Atomistic Molecular Dynamics Simulations
- Ab initio Molecular Dynamics Simulations
- Coarse-grained Molecular Dynamics Simulations
- Development/refinement of force-fields
- Wetting-Dewetting Behavior, Capillary Evaporation
- Charge Transport and X-ray/Neutron Scattering Structure