eSupervisor Detail

About me

Ph.D. chemist (IIT Kanpur), postdoc at Texas Tech University with the late Prof. William L. Hase. Research spans quantum reaction dynamics, electronic structure theory, and molecular simulations (5 publications, 1 RSC book chapter). Skilled in VENUS, Gaussian, Python, Fortran, MATLAB. As a mentor, I help students design simulations, interpret results, and develop strong scientific writing — combining technical depth with a patient, structured approach for researchers at any stage.

Interests: ▪ Quantum and classical approaches to molecular reaction dynamics ▪ Electronic structure theory and computational chemistry methods ▪ Time-dependent quantum mechanical scattering calculations ▪ Ion–molecule interactions and collision-induced dissociation My research interests center on using theoretical and computational approaches to understand how molecules interact, bind, and transform — from quantum mechanical studies of reaction dynamics and collision-induced dissociation, to molecular dynamics simulations of metal-ion complexes and rate theory for unimolecular reactions. Building on this foundation, I am particularly interested in extending these methods toward areas with direct societal impact, including computational drug design (structure-based drug discovery and binding affinity prediction), materials for energy storage (ion-transport phenomena in battery electrolytes), and computational approaches to catalysis and chemical safety screening. I am drawn to research that combines rigorous molecular-level modelling with applications that translate into tangible benefits for health, energy, and the environment.