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Updated: Jan 12, 2026

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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MC25:一个准确的元对密度函数用于多配置对密度函数理论和线性对密度函数理论

Dayou Zhang1, Younghwan Kim2, Matthew R Hennefarth2

  • 1Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

Journal of chemical theory and computation
|October 30, 2025
PubMed
概括

一个新的顶部密度函数,MC25,通过使用多配置对密度函数理论 (MC-PDFT) 和线性对密度函数理论 (L-PDFT) 计算分子基态和激发能量的精度更高. 这一进步改进了以前的功能,为各种分子系统提供了可靠的结果.

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

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