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Journal Articles Journal of Molecular Modeling Year : 2016

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

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hal-01673969 , version 1 (01-01-2018)

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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, 2016, 22 (11), ⟨10.1007/s00894-016-3135-5⟩. ⟨hal-01673969⟩
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