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 Journal of Chemical Theory and Computation Year : 2016

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

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Krystel El Hage

Function : Author
PersonId : 175478
IdHAL : krystel-el-hage
ORCID : 0000-0003-4837-3888
IdRef : 253118514

Department of Chemistry [Basel]

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Tristan Bereau

Function : Author

Max Planck Institute for Polymer Research

Sofie Jakobsen

Function : Author

Department of Chemistry [Basel]

Department of Chemistry and Interdisciplinary Nanoscience Center, Aarhus University

Markus Meuwly

Function : Author

Department of Chemistry [Basel]

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Theoretical and/or physical chemistry

Krystel El Hage : Connect in order to contact the contributor

https://hal-univ-evry.archives-ouvertes.fr/hal-02160334

Submitted on : Wednesday, June 19, 2019-3:25:46 PM

Last modification on : Wednesday, September 23, 2020-10:06:10 AM

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hal-02160334 , version 1 (19-06-2019)

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HAL Id : hal-02160334 , version 1
DOI : 10.1021/acs.jctc.6b00202

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Krystel El Hage, Tristan Bereau, Sofie Jakobsen, Markus Meuwly. Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation, 2016, 12 (7), pp.3008-3019. ⟨10.1021/acs.jctc.6b00202⟩. ⟨hal-02160334⟩

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

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