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Derniers dépôts
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Oriane Della-Negra, Marion L. Chevallier, Sebastien Chaussonnerie, Agnès Barbance, Delphine Muselet, et al.. Devenir des hydrochlordécones, du mirex et d'autres analogues en condition de (bio)dégradation réductive. 50e congrès du Groupe Français de recherche sur les Pesticides,, May 2022, Namur, Belgium. ⟨hal-04409949⟩
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Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal. Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory. Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩. ⟨hal-03624156⟩
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Nastasia Mauger, Thomas Plé, Louis Lagardère, Sara Bonella, Etienne Mangaud, et al.. Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath. Journal of Physical Chemistry Letters, 2021, 12 (34), pp.8285-829. ⟨10.1021/acs.jpclett.1c01722⟩. ⟨hal-03132347⟩
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F. Célerse, T. Jaffrelot Inizan, L. Lagardère, O. Adjoua, P. Monmarché, et al.. An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems. Journal of Chemical Theory and Computation, 2022, 18 (2), pp.968-977. ⟨10.1021/acs.jctc.1c01024⟩. ⟨hal-03360596⟩