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Computational Chemistry Lab Department of Chemistry, Visva-Bharati
2025
Accelerating Molecular Dynamics with a Graph Neural Network: A Scalable Approach through E (q) C-GNN
Debasis Maji, Atish Ghosh, Debaditya Barman, Pranab Sarkar
J. Phys. Chem. Lett., DOI: 10.1021/acs.jpclett.5c00217(Link)
The role of defect-modulated HKUST-1 MOF nodes in non-oxidative ethanol dehydrogenation: an observed phenomenon of catalyst transfiguration
Anjali Ganai, Pranab Sarkar
Dalton Trans., DOI: 10.1039/D4DT03300K(Link)
Theoretical investigation of a C2N monolayer as a bifunctional electrocatalyst for rechargeable non-aqueous Li–air batteries
Priya Das, Atish Ghosh, Biplab Goswami,, Pranab Sarkar
J. Mater. Chem. A, DOI:10.1039/D4TA07789J(Link)
Understanding asymmetric hydrogenation of alkenes catalyzed by the first-row transition metal Fe: a first-principles exploration
Akhilesh Mahato, Anupama Mahato, Sourav Ghoshal, Anup Pramanik, Pranab Sarkar
Phys. Chem. Chem. Phys., DOI:10.1039/D4CP03583F(Link)
Null Lagrangians in Schwarzian mechanics
Pratik Majhi, Madan Mohan Panja, Pranab Sarkar, Benoy Talukdar
Phys. Lett. A, DOI:10.1016/j.physleta.2024.130092(Link)
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