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Updated: Dec 24, 2025

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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カタリストの表面と分子アドソルバートの相互作用を予測する機械学習のための電気二極記述器

Xijun Wang1,2, Sheng Ye1, Wei Hu3

  • 1Hefei National Laboratory for Physical Sciences at the Microscale, CAS Center for Excellence in Nanoscience, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.

Journal of the American Chemical Society
|April 17, 2020
PubMed
まとめ

電極二極モーメントは,触媒表面での分子相互作用を予測するための新しい記述子です. この機械学習アプローチは,吸着エネルギーと電荷の移転を正確に計算することによって,触媒の設計を加速します.

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