QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential - Archive ouverte HAL
Journal Articles Journal of Physical Chemistry Letters Year : 2018

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

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Chemical Sciences Theoretical and/or physical chemistry

Jean-Philip Piquemal  : Connect in order to contact the contributor

https://hal.science/hal-02126841

Submitted on : Sunday, May 12, 2019-11:50:24 PM

Last modification on : Thursday, April 11, 2024-1:08:12 PM

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hal-02126841 , version 1 (12-05-2019)

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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. Journal of Physical Chemistry Letters, 2018, 9 (11), pp.3062-3067. ⟨10.1021/acs.jpclett.8b01412⟩. ⟨hal-02126841⟩

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