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Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00574
Abstract: The fully polarizable QM/MM approach based on Fluctuating charges and Fluctuating dipoles, named QM/FQFμ (J. Chem. Theory Comput. 2019, 15, 2233-2245), is extended to the evaluation of nuclear gradients and the calculation of IR spectra…
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Keywords:
calculation spectra;
fully polarizable;
based fluctuating;
fluctuating charges ... See more keywords