Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields
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DOI: 10.1021/acs.jctc.0c00127
Abstract: Semiclassical spectroscopy is a practical way to get an accurately approximate quantum description of spectral features starting from ab initio molecular dynamics simulations. The computational bottleneck for the method is represented by the cost of… read more here.
Keywords: biological molecules; semiclassical vibrational; force; force fields ... See more keywords