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physics.chem-ph2026
Quantum Vibronic Dynamics Shape Catalytically Relevant Au-Ligand Interfaces in Atomically Precise Gold Nanoclusters
Mengyuan Cui, Tianrui Chen, Junhua Zhou +6
Atomically precise gold nanoclusters are versatile for photocatalysis and energy conversion because their electronic structure stems from strong metal-ligand interactions. However,…
physics.chem-ph2025
Identifying the Catalytic Descriptor of Single-Atom Catalysts in Nitrate Reduction Reaction: An Interpretable Machine-Learning Method
Zhen Zhu, Shan Gao, Jing Zhang +3
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions…
physics.chem-ph2025
Prediction of CO2 reduction reaction intermediates and products on transition metal-doped r-GeSe monolayers:A combined DFT and machine learning approach
Xuxin Kang, Wenjing Zhou, Ziyuan Li +5
The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction…