Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions-Reference-Cited by-同舟云学术

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions

Published:2017-05-30 Issue:22 Volume:38 Page:1897-1920
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

El Khoury Léa¹²,Naseem-Khan Sehr¹,Kwapien Karolina³⁴,Hobaika Zeina²,Maroun Richard G.²,Piquemal Jean-Philip¹⁵⁶^ORCID,Gresh Nohad¹^ORCID

Affiliation:

1. Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC; UMR7616 CNRS Paris France

2. Centre d'Analyses et de Recherche, UR EGFEM, LSIM, Faculté des Sciences, Saint Joseph University of Beirut; BP 11-514, Riad El Solh Beirut 1116-2050 Lebanon

3. Chemistry and Biology, Nucleo(s)tides and Immunology for Therapy (CBNIT); UMR 8601 CNRS, UFR Biomédicale Paris France

4. Institut Charles-Gerhardt, UMR 5253, CNRS-UM2-UM1-ENSM; Montpellier France

5. Institut Universitaire de France; Paris Cedex 05 75231 France

6. Department of Biomedical Engineering; The University of Texas at Austin; Texas 78712

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

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