QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

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https://hal.archives-ouvertes.fr/hal-02126841
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 11:50:24 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

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Hatice Gökcan, Eric Kratz, Thomas Darden, Jean-Philip Piquemal, G. Andrés Cisneros. QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential. The Journal of Physical Chemistry Letters, 2018, 9 (11), pp.3062-3067. ⟨10.1021/acs.jpclett.8b01412⟩. ⟨hal-02126841⟩

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