shrishn@iitk.ac.in
Senior Project Scientist (October 2024 - Present)
Research Area Design of Advanced 2D Materials for Enhanced Lithium-Sulfur Battery Performance
Area of Interest HER, ORR, Fuel Cells, Water Splitting, Hydrogen Storage, TMDs, MXenes, COF and MOF, Nanocomposites, Graphene & CNTs, Computational Physics and Materials Science (Density Functional Theory).
Expertise Density Functional Theory (DFT) Simulations for Material Properties Using CRYSTAL and VASP. Quantum Chemistry Calculations and Molecular Modeling with GAUSSIAN. Modelling and designing software ChemCraft, VESTA, Material Studio, Inkscape, ChemDraw.

Publications


Shrish Nath Upadhyay, Jayant K Singh "Unraveling the Catalytic Potential of 2D Nb2Se2C for Lithium Polysulfide Conversion: A DFT Study "ACS Applied Energy Materials (2025)

Shrish Nath Upadhyay, Jayant K Singh "Unveiling atomic-scale mechanisms of tantalum-based 2D materials for high-performance Li–S batteries "Sustainable Energy & Fuels (2025)