Team Members

Rajdeep Boral has a background in Theoretical Condensed Matter Physics. He completed his Master's degree at Ramakrishna Mission Residential College. His research interests center on the design of battery materials, specifically examining their electronic and magnetic properties in strongly correlated systems. Rajdeep employs Density Functional Theory (DFT) and Machine Learning (ML) to explore these complex materials. In addition, he is developing machine-learning-based force fields to reduce the reliance on computationally expensive ab initio Molecular Dynamics (AIMD) simulations. Rajdeep joined TCG Crest in 2023 as a Junior Research Fellow.

Pritish Joshi has a background in Computational Chemistry and Biophysics. He did his Master's from Indian Institute of Technology Dhanbad. His research interest lies on Inverse material design for cathodes using Deep Neural Networks and DFT studies. He is also studying rection dynamics of Solid Electrolyte Interfaces using ab initio Molecular Dynamics (AIMD). He joined TCG Crest in 2024 and has previously worked on Computational drug discovery using Machine Learning (ML) and Classical Molecular Dynamics (CMD).

Arnab Kumar Das Alumnus

Kishan Mali Dr. Mali was awarded a Ph.D. in 2025 from The Maharaja Sayajirao University of Baroda for his research on the magnetic and catalytic properties of functionalized MXenes. He has experience in Quantum Espresso, Fleur, and SPR-KKR technqiues. He joined the Materials Modelling Lab in June 2026 as a post-doctoral fellow to work on Berry curvature, Spin-Orbit Coupling (SOC), and correlation-driven transitions to identify Weyl phases and chiral edge modes as these features can be obtained for energy materials.