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Updated: Jan 18, 2026

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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合力常数的有效计算:金属碳基作为一个测试案例

Henrik Borgman1, Somi Vasisth1, Jörg Grunenberg1

  • 1Institute of Organic Chemistry, TU Braunschweig, Hagenring 30, 38106 Braunschweig, Germany.

Journal of chemical theory and computation
|September 11, 2025
PubMed
概括

本研究引入了一种自动化方法来计算独特的潜在合常量. 这些常数有效地描述了使用计算化学在金属碳基复合体中的电子移位.

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