Understanding cross-boundary events in ONIOM QM:QM' calculations
نویسندگان
چکیده
منابع مشابه
Understanding cross-boundary events in ONIOM QM: QM' calculations
QM:QM' models, where QM' is a fast molecular orbital method, offers advantages over standard quantum mechanics: molecular mechanics (QM:MM) models, especially in the description of charge transfer and mutual polarization between layers. The ONIOM QM:QM' scheme also allows for reactions across the layer boundary, but the understanding of these events is limited. To explain the factors that affec...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2011
ISSN: 0192-8651
DOI: 10.1002/jcc.21982