Our research interest lies at the intersection of chemistry, physics, and materials science. In my research group, we employ various simulation techniques, including Molecular Dynamics, Density Functional Theory, and enhanced sampling methods, to address research challenges in the fields of supramolecular polymers and material interfaces of relevance to catalysis, atmospheric science, and environmental studies. We are also interested in the force field development using conventional approaches as well as machine-learning-based techniques.
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Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique by Ghosh A., Sahu R. , Reddy S. K. Theoretical Chemistry Accounts 143 143- (2024)
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Induced Migration of CO2 from Hydrate Cages to Amorphous Solid Water under Ultrahigh Vacuum and Cryogenic Conditions by Vishwakarma G., Malla B. K., Reddy K. , Ghosh J. , Chowdhury S. , Yamijala S. , Reddy S. K., Kumar R. , Pradeep T. J. Phys. Chem. Lett. 14 2823-2829 (2023)
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Perylene Diimide-Containing Dynamic Hyper-crosslinked Ionic Porous Organic Polymers: Modulation of Assembly and Gas Storage by Goudar S., Ingle D. , Sahu R. , Kotha S. , Reddy S. K., Babu D. , Kotagiri V. ACS Appl. Polym. Mater. 5 2097-2104 (2023)
Principal Investigator
- Paramshakti Supercomputer Usage Fund Various users of the Paramshakti Supercomputer under National Supercomputing Mission (NSM)
Ph. D. Students
Arunima Ghosh
Area of Research: Computational materials science
Susmita Barik
Area of Research: Supramolecular Chemistry
