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Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding

Authors :
Bouchafra , Yassine
Shee , Avijit
Réal , Florent
Vallet , Valérie
Severo Pereira Gomes , Andre
Physico-Chimie Moléculaire Théorique ( PCMT )
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 ( PhLAM )
Université de Lille-Centre National de la Recherche Scientifique ( CNRS ) -Université de Lille-Centre National de la Recherche Scientifique ( CNRS )
Department of Chemistry - University of Michigan
University of Michigan [Ann Arbor]
ANR-11-LABX-0005/11-LABX-0005,Cappa,Physiques et Chimie de l’Environnement Atmosphérique ( 2011 )
Physico-Chimie Moléculaire Théorique (PCMT)
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM)
Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)
Department of Chemistry, University of Michigan
University of Michigan System-University of Michigan System
ANR-11-LABX-0005/11-LABX-0005,Cappa,Physiques et Chimie de l’Environnement Atmosphérique(2011)
ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011)
Vallet, Valérie
Physiques et Chimie de l'Environnement Atmosphérique - - Cappa2011 - ANR-11-LABX-0005 - LABX - VALID
Source :
PPES2018 Photoinduced Processes in Embedded Systems, PPES2018 Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy. 2018, 〈https://www1.dcci.unipi.it/ppes/〉, MESM2018 Molecular Electronic Structure, MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France. 2018, 〈https://mesm.event.univ-lorraine.fr〉, MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France. 2018, 1res Journées Scientifiques du GDR 2035 SolvATE, 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France, PPES2018 Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy. 2018
Publication Year :
2018
Publisher :
HAL CCSD, 2018.

Abstract

National audience

Subjects

Subjects :
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry
[ PHYS.PHYS.PHYS-CHEM-PH ] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
[ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
ComputingMilieux_MISCELLANEOUS
[PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]

Details

Language :
English
Database :
OpenAIRE
Journal :
PPES2018 Photoinduced Processes in Embedded Systems, PPES2018 Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy. 2018, 〈https://www1.dcci.unipi.it/ppes/〉, MESM2018 Molecular Electronic Structure, MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France. 2018, 〈https://mesm.event.univ-lorraine.fr〉, MESM2018 Molecular Electronic Structure, Aug 2018, Metz, France. 2018, 1res Journées Scientifiques du GDR 2035 SolvATE, 1res Journées Scientifiques du GDR 2035 SolvATE, May 2018, Nancy, France, PPES2018 Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy. 2018
Accession number :
edsair.dedup.wf.001..523642325bc299d719fd1e5bc502f868

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