Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.
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DOI: 10.1021/acs.jctc.7b01171
Abstract: Normal vibrational modes are generally delocalized over the molecular system, which makes it difficult to assign certain vibrations to specific fragments or functional groups. We introduce a new approach, the Generalized Subsystem Vibrational Analysis (GSVA),… read more here.
Keywords: subsystem vibrational; vibrational analysis; intrinsic fragmental; generalized subsystem ... See more keywords