Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

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https://hal.archives-ouvertes.fr/hal-02126814
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Submitted on : Sunday, May 12, 2019 - 10:44:12 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:12 AM

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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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