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Updated: Jul 27, 2025

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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路径总量:一个C++和Fortran套件的完全量子力学实时路径积分方法 (多系统) +浴室动态

Sohang Kundu1, Nancy Makri1,2,3

  • 1Department of Chemistry, University of Illinois, Urbana, Illinois 61801, USA.

The Journal of chemical physics
|June 9, 2023
PubMed
概括

"PathSum"是一个新的软件套件,用于使用先进的路径积分方法模拟量子动力学. 它为系统浴和扩展系统提供模块,帮助量子自旋链和分子聚合物的研究.

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