S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations-Reference-Cited by-同舟云学术

S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations

Published:2014-06-19 Issue:35 Volume:118 Page:7598-7612
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Chaudret Robin¹²,Gresh Nohad³,Narth Christophe¹²,Lagardère Louis¹²⁴,Darden Thomas A.⁵,Cisneros G. Andrés⁶,Piquemal Jean-Philip¹²

Affiliation:

1. Sorbonne Universités, UPMC, Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, case courrier 137, 4 place Jussieu, F-75005 Paris, France

2. CNRS, UMR 7616, Laboratoire de Chimie Théorique, case courrier 137, 4 place Jussieu, F-75005 Paris, France

3. Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques, UMR 8601 CNRS, Unité de Formation et de Recherche Biomédicale, Université Paris Descartes, 45 rue des Saint-Pères, 75006 Paris, France

4. Sorbonne Universités, UPMC Univ. Paris 06, Institut du Calcul et de la Simulation, F-75005 Paris, France

5. OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508, United States

6. Wayne State University, Department of Chemistry, 5101 Cass Ave., Detroit, Michigan 48202, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp5051657

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