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Author

Xiu-Yun Zhang

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Aug 2026

Heterometal-Controlled Electron-Vibration Coupling and Carrier Relaxation Dynamics in Au3M2 (M = Cu, Ag) Nanoclusters.

Understanding how heterometal substitution regulates excited-state dynamics is essential for designing atomically precise nanoclusters. Here, we combine time-dependent density functional theory and nonadiabatic molecular dynamics to investigate Au3M2 (M = Cu, Ag) nanoclusters. Despite nearly identical geometries, Ag-to...

Hong-Mei Che, Yu Chen, Wei Pei et al. · 0 citations
Jul 2026

Mechanism-Guided Catalyst Discovery for Methane C-H Activation via Structure-Aware Multisource Transfer Learning.

A mechanism-driven approach to alleviate data dependence and develop a multisource transfer learning (MS-TL) framework that leverages the knowledge embedded in abundant adsorption data sets while accurately capturing local structural dependence, enabling a deep fusion of multidimensional thermodynamic knowledge while p...

Wangqiang Lin, Huiyan Zhang, Jinxin Sun et al. · 0 citations

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