Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

Krystel El Hage; Tristan Bereau; Sofie Jakobsen; Markus Meuwly

doi:10.1021/acs.jctc.6b00202

Journal articles

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

Krystel El Hage ¹ Tristan Bereau ² Sofie Jakobsen ^{1, 3} Markus Meuwly ¹

1 Department of Chemistry [Basel]

2 Max Planck Institute for Polymer Research

3 Department of Chemistry and Interdisciplinary Nanoscience Center, Aarhus University

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

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https://hal-univ-evry.archives-ouvertes.fr/hal-02160334
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Submitted on : Wednesday, June 19, 2019 - 3:25:46 PM
Last modification on : Wednesday, September 23, 2020 - 10:06:10 AM

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

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Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

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