Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

标题
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume 7, Issue 11, Pages 3733-3742
出版商
American Chemical Society (ACS)
发表日期
2011-10-20
DOI
10.1021/ct200541h

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