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Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

Sana Habka , Thibaut Véry , Jeremy Donon , Vanesa Vaquero-Vara , Benjamin Tardivel , et al.
Physical Chemistry Chemical Physics, 2019, 21 (24), pp.12798-12805. ⟨10.1039/c9cp00700h⟩
Journal articles cea-02160902v1
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Model protein excited states

Valérie Brenner , Thibaut Véry , Michael Schmidt , Mark Gordon , Sophie Hoyau , et al.
Journal 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 Systems

Olivier Adjoua , Louis Lagardère , Luc-Henri Jolly , Arnaud Durocher , Thibaut Véry , et al.
Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩
Journal articles hal-03179730v1