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Journal articles
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
Jean-Philip Piquemal
1
Lalith Perera
2
G. Andrés Cisneros
3
Pengyu Ren
4
Lee Pedersen
2
Thomas Darden
2
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
Lalith Perera 2
Author
G. Andrés Cisneros 3
Author Employer institution : Wayne State University [Detroit]
Pengyu Ren 4
Author
Lee Pedersen 2
Author
Thomas Darden 2
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)
- CNRS - Centre National de la Recherche Scientifique : UMR7616 (France)
2
NIEHS-NIH - National Institute of Environmental Health Sciences [Durham] (Research Triangle Park, Durham, NC, 27709 - United States)
- NIH - National Institutes of Health [Bethesda] (9000 Rockville Pike, Bethesda, Maryland 20892 - United States)
3
Wayne State University [Detroit] (Detroit, Michigan, United States - United States)
4
Biomedical Engineering [Austin] (Cockrell School of Engineering, The University of Texas at Austin
107 W. Dean Keeton, BME Building, 1 University Station, C0800
Austin, Texas 78712 - United States)
- University of Texas at Austin [Austin] (1 University Station Austin, Texas 78712 - United States)
Document type :
Journal articles
Complete list of metadata
https://hal.archives-ouvertes.fr/hal-02126806
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 10:30:41 PM
Last modification on : Tuesday, May 18, 2021 - 11:06:05 AM
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 10:30:41 PM
Last modification on : Tuesday, May 18, 2021 - 11:06:05 AM
Identifiers
- HAL Id : hal-02126806, version 1
- DOI : 10.1063/1.2234774
Collections
CNRS | INC-CNRS | LCT | UPMC | SORBONNE-UNIVERSITE | SU-SCIENCES
Citation
Jean-Philip Piquemal, Lalith Perera, G. Andrés Cisneros, Pengyu Ren, Lee Pedersen, et al.. Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure. Journal of Chemical Physics, American Institute of Physics, 2006, 125 (5), pp.054511. ⟨10.1063/1.2234774⟩. ⟨hal-02126806⟩
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