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Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF
Jean-Philip Piquemal
1
Ben Williams-Hubbard
2
Natalie Fey
3
Robert Deeth
3
Nohad Gresh
4
Claude Giessner-Prettre
1
Jean-Philip Piquemal 1
Author IdHAL : jean-philip-piquemal ORCID : https://orcid.org/0000-0001-6615-9426 ResearcherId : http://www.researcherid.com/rid/B-9901-2009
Ben Williams-Hubbard 2
Author
Natalie Fey 3
Author
Robert Deeth 3
Author
Nohad Gresh 4
Author
Claude Giessner-Prettre 1
Author
1
LCT - Laboratoire de chimie théorique (Tour 12-13, 4ème étage, 4 place Jussieu, Case Courrier 137, 75252 PARIS - France)
- UPMC - Université Pierre et Marie Curie - Paris 6 (4 place Jussieu - 75005 Paris - France)
- INC - Institut de Chimie du CNRS (3 Rue Michel-Ange 75 016 Paris - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7616 / UPR9070 (France)
2
Warwick Medical School (University of Warwick
Coventry CV4 7AL
United Kingdom - United Kingdom)
- University of Warwick [Coventry] (Coventry CV4 7AL - United Kingdom)
3
University of Warwick [Coventry] (Coventry CV4 7AL - United Kingdom)
4
PMC - UMR_S 648 - Pharmacochimie Moléculaire et Cellulaire (Faculté de Médecine 45, rue des Saints-Pères 75270 PARIS CEDEX 06 - France)
- CNRS - Centre National de la Recherche Scientifique : IFR95 (France)
- INSERM - Institut National de la Santé et de la Recherche Médicale : U648 (101, rue de Tolbiac, 75013 Paris - France)
- UPD5 - Université Paris Descartes - Paris 5 : UMR_S648 (12, rue de l'École de Médecine - 75270 Paris cedex 06 - France)
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Journal articles
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https://hal.archives-ouvertes.fr/hal-02127138
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Monday, May 13, 2019 - 11:29:15 AM
Last modification on : Thursday, March 31, 2022 - 8:20:03 AM
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Monday, May 13, 2019 - 11:29:15 AM
Last modification on : Thursday, March 31, 2022 - 8:20:03 AM
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- HAL Id : hal-02127138, version 1
- DOI : 10.1002/jcc.10354
Collections
CNRS | LCT | UPMC | UNIV-PARIS5 | SORBONNE-UNIVERSITE | SU-SCIENCES | UNIV-PARIS | SU-TI | INC-CNRS
Citation
Jean-Philip Piquemal, Ben Williams-Hubbard, Natalie Fey, Robert Deeth, Nohad Gresh, et al.. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Journal of Computational Chemistry, Wiley, 2003, 24 (16), pp.1963-1970. ⟨10.1002/jcc.10354⟩. ⟨hal-02127138⟩
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