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Updated: May 21, 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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在Molpro中使用PNO-LCCSD-T) -F12准确计算非共价相互作用

Andreas Hansen1, Peter J Knowles2, Hans-Joachim Werner3

  • 1Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstr. 4, D-53115 Bonn, Germany.

The journal of physical chemistry. A
|May 19, 2025
PubMed
概括

本研究引入了一种更准确和更有效的量子化学方法,用于计算大分子中的非共价相互作用 (NCIs). 新方法为复杂系统提供了可靠的基准,改善了我们对生物分子和材料特性的理解.

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