I am a computationalist currently working as an Assistant Professor at the Centre for Computational and Data Sciences, Indian Institute of Technology Kharagpur, India. My 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.
More details of my current research activities can be found here.
Recent Publications
Kotha, S., Sahu, R., Yadav, A. C., Bejagam, K. K., Reddy, S. K., & Rao, K. V. Pathway selection in temporal evolution of supramolecular polymers of ionic π-systems: amphiphilic organic solvent dictates the fate of water, Chem. Eur. J., Accepted.
Kotha, S., Sahu, R., Yadav, A., Sharma, P., Pavan, Reddy, S. K. & Kotagiri, V. R., (2024). Noncovalent synthesis of homo and hetero-architectures of supramolecular polymers via secondary nucleation, Nat. Commun. Accepted.
Ghosh, A., Sahu, R., & Reddy, S. K. (2024) Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique. In Theoretical Chemistry Accounts, 143 (3), 24. Article Link
You can find a complete list of publications by clicking here.
News
Apr 2024: Rahul's paper (co-first author) is accepted in Chem. Eur. J. Congratulations!
Mar 2024: Rahul and Arka are selected for CECAM advanced school on "Long time multi-scale simulations of activated events: from theory to practice" at Trieste. Have fun :-)
Mar 2024: Rahul's paper (second author) is accepted in Nat. Commun., Congratulations!
Mar 2024: I am giving a lecture at the five-day workshop on "Molecular Structure Prediction Through Global Optimization and Machine Learning Techniques" at NIT Durgapur
Feb 2024: Rahul and Arka attending MD@60: JNCASR-CECAM Conference conference at JNCASR, Bangalore during Feb 26-29, 2024.
Jan 2024: Arunima's paper is accepted in "Theoretical Chemistry Accounts", congratulations!
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Funding
