0000-0003-0109-6748 Employment
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Visva-Bharati Professor
Education
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Publications (86)
- MOFs, COFs and beyond: a theoretical perspective on the electrocatalytic activities of 2D materials toward sustainable energy conversion Save
- Quantum simulation of carrier dynamics in nanographene-fused carbaporphyrin tweezers@C60 heterojunctions: role of dihedral-angle engineering Save
- Graph Neural Network-Assisted Performance Regulation of Photocatalytic Nitrogen Reduction Reaction: An Insight from Machine Learning-Accelerated Atomistic Dynamics Save
- The role of defect-modulated HKUST-1 MOF nodes in non-oxidative ethanol dehydrogenation: an observed phenomenon of catalyst transfiguration Save
- Unveiling the photocatalytic water splitting over metal-free g-CN/γ-BNyne heterostructures using non-adiabatic molecular dynamics Save
- Understanding asymmetric hydrogenation of alkenes catalyzed by the first-row transition metal Fe: a first-principles exploration Save
- Theoretical investigation of a C2N monolayer as a bifunctional electrocatalyst for rechargeable non-aqueous Li–air batteries Save
- Suppressed lattice thermal conductivity due to K+ ion vibration results in high thermoelectric performance in K4ZnAs2 Save
- Prospects of ethylene hydroformylation beyond Rh-based catalysts Save
- Accelerating Molecular Dynamics with a Graph Neural Network: A Scalable Approach through E(q)C-GNN Save