5 papers
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,…
Decoupling Intrinsic Molecular Efficacy from Platform Effects: An Interpretable Machine Learning Framework for Unbiased Perovskite Passivator Discovery
Jing Zhang, Ziyuan Li, Shan Gao +3
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance -…
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…
Toward Heisenberg Scaling in Non-Hermitian Metrology at the Quantum Regime
Xinglei Yu, Xinzhi Zhao, Liangsheng Li +4
Non-Hermitian quantum metrology, an emerging field at the intersection of quantum estimation and non-Hermitian physics, holds promise for revolutionizing precision measurement. Her…
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…