Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions
El Khoury, Léa, Naseem-Khan, Sehr, Kwapien, Karolina, Hobaika, Zeina, Maroun, Richard G., Piquemal, Jean-Philip, Gresh, NohadVolume:
38
Language:
english
Journal:
Journal of Computational Chemistry
DOI:
10.1002/jcc.24830
Date:
August, 2017
File:
PDF, 1.67 MB
english, 2017