Molecular Dynamics of CO2 Absorption
We investigate the molecular-level structure and dynamic mechanisms which governs CO₂ absorption using first-principles calculations and molecular simulations, focusing on solvent–CO₂ interactions, binding motifs, and transport pathways relevant to energy and environmental applications.
Uttama Mukherjee, Prabhat Prakash, Arun Venkatnathan, Structure and
dynamics of CO2 absorption in aqueous potassium lysinate solutions,
Journal of Molecular Liquids, 432, 2025, 127749.
Quantum Mechanical Investigation of CO2 Reactivity
We employ density functional theory to elucidate CO₂ activation, reaction pathways, and energy barriers, providing molecular-level insights for carbon capture, conversion for methylpiperidines, dihydrooxazole isomers.
Theoretical Assessment of Carbon Dioxide Reactivity in
Methylpiperidines: A Conformational Investigation. Uttama Mukherjee,
Prabhat Prakash, and Arun Venkatnathan. The Journal of Physical
Chemistry A 2023 127 (14), 3123-3132. DOI:
10.1021/acs.jpca.3c00406