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Updated: Jan 14, 2026

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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对Si-O-C-H分子热化学密度函数的评估

Ingeborg-Helene Svenum1, Francesca Lønstad Bleken2, Stefan Andersson1

  • 1SINTEF Industry, P.O. Box 4760, Torgarden, Trondheim 7465, Norway.

The journal of physical chemistry. A
|October 22, 2025
PubMed
概括

对Si-O-C-H分子的精确计算化学方法是使用单和双激发的合集群以及三次激发 (CCSD(T)) 和密度函数理论 (DFT) 的扰动性处理. DFT功能M06-2X在形成计算的度方面取得了卓越的成绩.

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