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Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding
G. Cisneros
1
S. Na-Im Tholander
2
O. Parisel
2
T. Darden
3
D. Elking
3
L. Perera
3
J.-P. Piquemal
2
D. Elking 3
Author
L. Perera 3
Author
J.-P. Piquemal 2
Author IdHAL : jean-philip-piquemal ORCID : https://orcid.org/0000-0001-6615-9426 ResearcherId : http://www.researcherid.com/rid/B-9901-2009
1
Wayne State University [Detroit] (Detroit, Michigan, United States - United States)
2
LCT - Laboratoire de chimie théorique (Tour 12-13, 4ème étage, 4 place Jussieu, Case Courrier 137, 75252 PARIS - France)
- INC - Institut de Chimie du CNRS (3 Rue Michel-Ange 75 016 Paris - France)
- SU - Sorbonne Université (21 rue de l’École de médecine - 75006 Paris - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7616 (France)
3
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)
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Journal articles
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https://hal.archives-ouvertes.fr/hal-02126814
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Sunday, May 12, 2019 - 10:44:12 PM
Last modification on : Thursday, March 31, 2022 - 8:20:04 AM
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Sunday, May 12, 2019 - 10:44:12 PM
Last modification on : Thursday, March 31, 2022 - 8:20:04 AM
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- HAL Id : hal-02126814, version 1
- DOI : 10.1002/qua.21675
- PUBMEDCENTRAL : PMC2709874
Collections
CNRS | INC-CNRS | LCT | SORBONNE-UNIVERSITE | SU-SCIENCES | SU-TI
Citation
G. Cisneros, S. Na-Im Tholander, O. Parisel, T. Darden, D. Elking, et al.. Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding. International Journal of Quantum Chemistry, Wiley, 2008, 108 (11), pp.1905-1912. ⟨10.1002/qua.21675⟩. ⟨hal-02126814⟩
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