Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods
نویسندگان
چکیده
منابع مشابه
Quantum mechanical force fields for condensed phase molecular simulations.
Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, su...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2017
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4985605