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Updated: Sep 13, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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使用原子中心潜力和密度函数理论,用有限的高层数据构建精确的潜在能量表面

Mahsa Nazemi-Ashani1, Alberto Otero-de-la-Roza2, Gino A DiLabio1

  • 1Department of Chemistry, University of British Columbia, Kelowna, British Columbia V1 V 1 V7, Canada.

Journal of chemical theory and computation
|July 31, 2025
PubMed
概括

这项研究引入了一种新方法,使用密度函数理论 (DFT) 的原子中心潜力 (ACP) 准确预测分子能量. 这种方法以较低的计算成本实现了高水平的准确性,使详细的分子研究成为可能.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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