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Updated: Jul 28, 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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アシンメトリック・カタリシスにおける汎用性の割り当てと予測のためのデータ駆動のワークフロー

Isaiah O Betinol1, Junshan Lai1, Saumya Thakur1

  • 1Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.

Journal of the American Chemical Society
|June 2, 2023
PubMed
まとめ

この研究では,触媒の汎用性を迅速に評価し,定量化するための機械学習のワークフローを導入します. この方法は,非対称合成のための最も効果的なキラル触媒を特定し,反応の開発を改善するのに役立ちます.

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