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Updated: Nov 30, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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概念的密度関数とバレンスの結合理論を統一する: プロトネーション反応に関連する硬さ-柔らかさの謎と補完的な反応モードの発見

Thijs Stuyver1, Sason Shaik1

  • 1Institute of Chemistry, Edmond J. Safara Campus at Givat Ram, The Hebrew University, Jerusalem 9190401, Israel.

Journal of the American Chemical Society
|November 12, 2020
PubMed
まとめ

ヴァレンス・ボンド理論は,化学反応における静電とスピンペアリングの相互作用を明確にし,単純な分類を超えてそれらの相互作用を明らかにする. このアプローチは概念的密度関数理論とバレンスの結合理論を統合する.

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