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  2025

Prospects of ethylene hydroformylation beyond Rh-based catalysts
Anjali  Ganai, Pranab Sarkar
Catal. Sci. Technol., DOI: 10.1039/D5CY00818B (Link)

Unveiling the photocatalytic water splitting over metal-free g-CN/γ-BNyne heterostructures using non-adiabatic molecular dynamics
Subhash Kumar,  Atish Ghosh, Pranab Sarkar
Phys. Chem. Chem. Phys., DOI:  10.1039/D5CP02770E (Link)

Vacancy Defect-Assisted Enhanced Nitrogen Fixation in Metal-Free 2D Orthorhombic Boron Nitride: Insights from Nonadiabatic Molecular Dynamics Simulations
Subhash Kumar,  Atish Ghosh, Biplab Goswami, Pranab Sarkar
J. Phys. Chem. Lett.,  DOI: 10.1021/acs.jpclett.5c02032 (Link)

Computational Investigation of Radical‐ and Catalyst‐Assisted Decomposition of CH2NO• to HCN
Sourav Ghoshal, Pranab Sarkar
ChemPlusChem,  DOI: 10.1002/cplu.202500295 (Link)

Hard–Soft Acid–Base Theory Explains Photoexcited Carrier Dynamics in Porphyrin/CNT Nanohybrids: Time-Domain Atomistic Analysis
Uttam Chowdhury, Shrabanti Mondal, Subhajit Dey, Md Habib, Ritabrata Sarkar, Shriya Gumber, Pabitra Chattopadhyay, Pranab Sarkar, Oleg Prezhdo, Sougata Pal
J. Am. Chem. Soc.,  DOI: 10.1021/jacs.5c04270 (Link)

Active Sites Identification on Defect-Engineered TiO2 Surfaces for Ethylene Hydrogenation via DFT and Microkinetics
Sourav Ghosal, Pranab Sarkar
ChemCatChem.,  DOI: 10.1002/cctc.202500248(Link)

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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