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Toward a Separate Reproduction of the Contributions to the Hartree−Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential

Jean-Philip Piquemal 1 Hilaire Chevreau 2 Nohad Gresh 3
1 LCT - Laboratoire de chimie théorique
2 LCT - Laboratoire de chimie théorique
3 PMC - UMR_S 648 - Pharmacochimie Moléculaire et Cellulaire
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https://hal.archives-ouvertes.fr/hal-02126810
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Sunday, May 12, 2019 - 10:36:25 PM
Last modification on : Thursday, March 31, 2022 - 8:20:03 AM

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CNRS | INC-CNRS | LCT | UPMC | UNIV-PARIS5 | SORBONNE-UNIVERSITE | SU-SCIENCES | UNIV-PARIS

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Jean-Philip Piquemal, Hilaire Chevreau, Nohad Gresh. Toward a Separate Reproduction of the Contributions to the Hartree−Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential. Journal of Chemical Theory and Computation, American Chemical Society, 2007, 3 (3), pp.824-837. ⟨10.1021/ct7000182⟩. ⟨hal-02126810⟩

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