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Updated: Jan 16, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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PSCG-Net:用于加速材料发现的多尺度晶体图神经网络

Guangyao Chen1,2, Zhilong Wang1,2, Fengqi You1,2,3

  • 1AI for Science Institute (CUAISci), Cornell University, Ithaca, New York 14853, United States.

Journal of chemical information and modeling
|September 29, 2025
PubMed
概括

一个新的对可扩展的晶体图神经网络 (PSCG-Net) 准确地模拟了材料中的远程原子相互作用. 这推动了新材料的发现,用于能源和电子应用.

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相关概念视频

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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