Reserach Interests
The MOLMD (Molecular Informatics for Materials Design) group develops automated, data-driven, and AI-powered computational frameworks to accelerate the discovery and design of materials for energy storage and electrocatalysis. Our research integrates high-throughput multiscale simulations spanning first-principles quantum chemistry (DFT), large-scale molecular dynamics (MD), and computational spectroscopy with machine learning (ML) and large language models (LLMs) to uncover molecular and interfacial mechanisms in electrolytes, electrode-electrolyte interfaces, and reactive transport systems including batteries, supercapacitors, and CO₂ reduction catalysts.
We develop and openly release simulation infrastructures, curated datasets, and analysis tools that enable reproducible, large-scale computational research. Our flagship platforms, MISPR (Materials Informatics for Structure-Property Relationships) and MDPropTools, automate high-throughput simulations and multi-scale modeling of complex liquid and interfacial systems. We further apply ML and LLMs to property prediction, inverse molecular design, computational spectroscopy analysis, and literature-based knowledge extraction.
Through close collaboration with experimental partners, we establish synthesis-structure-property-performance feedback loops that bridge computation and experiment, advancing the next generation of electrolyte materials, interfaces, and AI-driven molecular design tools for a sustainable energy future.
Honors & Awards
- Junior Researcher DOE Travel Award 2018, Foundations of Molecular Modeling and Simulations (FOMMS
- Distinguished Young Scholars Series (DYSS) 2017, University of Washington Chemical Engineering Department
- Charles E. Coates Memorial Travel Award, Louisiana State University (2011 and 2012)
- Junior Researcher DOE Travel Award 2015, Foundations of Molecular Modeling and Simulations (FOMMS)
Education
- Ph.D. Chemical Engineering, Louisiana State University, Baton Rouge, USA, 2013
- M.S., Chemical Engineering, Louisiana State University, Baton Rouge, USA, 2011
- B.Tech, Chemical Engineering, Bharati Vidyapeeth College of Engineering, Pune, India, 2007
Career
- Assistant Professor, Department of Materials Science and Chemical Engineering, Stony Brook University, USA, 09/2020-present
- Assistant Professor, Tufts University, Department of Chemical and Biological Engineering, Medford, USA, 09/2018-08/2020
- Visiting Assistant Professor, Tufts University, Department of Chemical and Biological Engineering, Medford, USA, 04/2018-09/2018
- Postdoctoral Fellow, Lawrence Berkeley National Lab, Environmental Energy Technology Division, Berkeley, USA, 04/2013-04/2018