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Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone
List, Nanna Holmgaard, Beerepoot, Maarten T. P., Olsen, Jógvan Magnus Haugaard, Gao, Bin, Ruud, Kenneth, Jensen, Hans Jørgen Aagaard, Kongsted, JacobVolume:
142
Langue:
english
Journal:
The Journal of Chemical Physics
DOI:
10.1063/1.4905909
Date:
January, 2015
Fichier:
PDF, 3.36 MB
english, 2015