Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles
出版年份 2021 全文链接
标题
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles
作者
关键词
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出版物
Journal of Chemical Theory and Computation
Volume 17, Issue 12, Pages 7789-7813
出版商
American Chemical Society (ACS)
发表日期
2021-11-15
DOI
10.1021/acs.jctc.0c01194
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