Diptesh Gayen, PhD

Computational Material Scientist

Welcome to Diptesh's webpage!

I am a doctoral researcher in the Applied Theoretical Physics group at the University of Freiburg. I am investigating the interaction of conjugated organosulfur polymer cathode with full electrolyte for Lithium-sulfur batteries under specific environments, with potential applications in renewable energy science, using molecular dynamics simulations and density functional theory. 

Apart from molecular simulations, I am interested in the application of artificial intelligence in this field, especially in developing a machine learning interatomic potential (MLIP). The idea is to calculate chemical properties without solving the tedious first-principle calculations.