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A revised formulation of the generalized subsystem vibrational analysis (GSVA)

In this work, a simplified formulation of our recently developed generalized subsystem vibrational analysis (GSVA) for obtaining intrinsic fragmental vibrations (J Chem Theory Comput 14:2558, 2018) is presented. In contrast to the earlier implementation, which requires the explicit definition of a n...

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Publicat a:Theor Chem Acc
Autors principals: Tao, Yunwen, Zou, Wenli, Nanayakkara, Sadisha, Freindorf, Marek, Kraka, Elfi
Format: Artigo
Idioma:Inglês
Publicat: Springer Berlin Heidelberg 2021
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7942689/
https://ncbi.nlm.nih.gov/pubmed/33716564
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-021-02727-y
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