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Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulationsPhysical Chemistry Chemical Physics, 2019, 21 (24), pp.12798-12805. ⟨10.1039/c9cp00700h⟩
Journal articles
cea-02160902v1
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Model protein excited statesJournal of Chemical Physics, 2021, 154 (21), pp.214105. ⟨10.1063/5.0048146⟩
Journal articles
hal-03307376v1
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Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU SystemsJournal of Chemical Theory and Computation, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩
Journal articles
hal-03179730v1
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