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Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies
Barnes, Loïc, Schindler, Baptiste, Compagnon, Isabelle, Allouche, Abdul-RahmanVolume:
22
Language:
english
Journal:
Journal of Molecular Modeling
DOI:
10.1007/s00894-016-3135-5
Date:
November, 2016
File:
PDF, 890 KB
english, 2016