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Updated: Dec 30, 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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高レベルの計算方法を用いた有機触媒におけるステリックと分散相互作用の微妙なバランスを明らかにする

Diana Yepes1, Frank Neese1, Benjamin List1

  • 1Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1 , D-45470 Mülheim an der Ruhr , Germany.

Journal of the American Chemical Society
|January 28, 2020
PubMed
まとめ

量子計算により,2つの異なる有機触媒であるビナフチル・アリル・テトラスロフォン (BALT) とイミドディフォスフォリミデート (IDPi) が,分散とステリック相互作用のバランスを取ることで,非対称なディエルス・アルダー反応におけるステレオ選択性を制御する.

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