Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid

标题
Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume 8, Issue 2, Pages 498-508
出版商
American Chemical Society (ACS)
发表日期
2011-12-17
DOI
10.1021/ct200824r

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