About Me
Hello there!
I am currently working in the field of DFT/ML Based Investigations Towards Low Dimensional Cathode Materials for Non-Aqueous Li-Air Batteries/fuels using computational and ML based tools.
My primary research interest lies in Heterogeneous catalysis for the energy conversion and storage application. I have expertise in utilizing DFT, ML and AIMD methods, which enables me to conduct insightful research.
Education
Doctor of Philosophy, Ph. D. ( Jan 2020- Oct 2024)
Department of Chemistry
Indian Institute of Technology Indore (IIT Indore)
Indore, M.P., India
Thesis supervisor: Prof. Biswarup Pathak (FRSC)
Thesis title: DFT/ML Based Investigations Towards Low Dimensional Cathode Materials for Non-Aqueous Li-Air Batteries
M.Sc. in Chemistry (July 2014 - May 2016 )
Department of Chemistry
Dr. Bhimrao Ambedkar University
Agra, Utter Pradesh- 282004
India
B.Sc. in Chemistry (July 2012 - May 2014)
Department of Chemistry
Dr. Bhimrao Ambedkar University,
Agra, Utter Pradesh- 282004
India
Computational and ML skills
First principles density functional theory
Ab initio Molecular Dynamics
Machine Learning
Computational packages: Gaussian, VASP, ORCA and GPAW
Computational tools: TD-DFT, NBO, NEB, DIMER, DOS, Packmol, VMD, Multiwfn and IMoS
Machine Language: Python and Linux