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Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies

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https://hal.inria.fr/hal-01673969
Contributor : Abdulrahman Allouche <>
Submitted on : Monday, January 1, 2018 - 5:35:16 PM
Last modification on : Thursday, October 15, 2020 - 8:54:04 AM

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Loïc Barnes, Baptiste Schindler, Isabelle Compagnon, Abdul-Rahman Allouche. Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies. Journal of Molecular Modeling, Springer Verlag (Germany), 2016, 22 (11), ⟨10.1007/s00894-016-3135-5⟩. ⟨hal-01673969⟩

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