johnholy99@gmail.com
Senior Project Scientist (July 2022 - Present)
Research Area Computational framework for design of battery materials
Area of Interest Employing density functional theory (DFT) calculations in synergy with experiments to aid in the discovery and design of battery materials. Compute charge density, density of states, and molecular orbitals to analyze the performance of battery materials. Study transport mechanism and diffusion kinetics of ions. Develop a generic framework using deep learning techniques to overcome the hurdle in discovery and design of battery materials. Use high-throughput screening to identify prominent descriptors. Establishment of structure-property-performance relationships.
Expertise