Field: Computational and Theoretical Chemistry
- Structure and Dynamics of Battery electrolytes
- Diffusive barrier of ions in electrodes
- Reactions and Dynamics at electrode-electrolyte interface
- Catalysis on single-layer materials: OER and HER
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- For prospective research students, who wish to join our group - This is how you can plan your journey, if you have CSIR/UGC-JRF/INSPIRE fellowship; you can join anytime.
Only valid as a model template for our group.
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Recent Research Works
- Molecular Dynamics and Emerging Network Graphs of Interactions in Dinitrile-Based Li-Ion Battery Electrolytes
J. Phys. Chem. B, 2021, 125, 7231
- Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium-ion batteries and supercapacitors
Materials Today Communications, 2020, 25, 101588
- Catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface
ACS Omega 2021, 6, 8, 5368-5378
Journal Computational Chemistry 2021, 42, 1138
- Understanding the role of fluorination in the mechanistic nature of the water splitting process catalyzed by cobalt tris-(2-pyridylmethyl)amine complexes
Sustainable Energy Fuels, 2021, 5, 2313
- A simple removable aliphatic nitrile template 2-cyano-2,2-di-isobutyl acetic acid for remote meta-selective C-H functionalization
Organic Chemistry Frontiers, 2021, 8, 1959
- Detailed characterization of dioxouranium(vi) complexes with a symmetrical tetradentate N2O2-benzil bis(isonicotinoyl hydrazone) ligand
Dalton Transactions, 2020,49, 10603
Teaching:
- CY 8xxx: Modern simulation methods
- CY 7250: Molecular modelling of complex chemical systems
- CY 6220: Physical methods in chemistry
- CY 6230: Principles of quantum chemistry
- CY 5250: Chemical binding and Molecular symmetry
- CY 5240: Quantum chemistry and molecular spectroscopy
- CY 1031: Dynamics of chemical systems (2 credits)
- CY 1020: Dynamics of chemical systems (1 credit)
Scientific Society
- Life Membership (2785), Chemical Research Society of India (CRSI)
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