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Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase
Campetella, Marco, De Mitri, Nicola, Prampolini, GiacomoVolume:
153
Journal:
The Journal of Chemical Physics
DOI:
10.1063/5.0014280
Date:
July, 2020
File:
PDF, 5.06 MB
2020