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Derniers dépôts
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Brieuc Le Dé, Simon Huppert, Riccardo Spezia, Alex W. Chin. Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics. Journal of Chemical Theory and Computation, 2024, 20 (20), pp.8749-8766. ⟨10.1021/acs.jctc.4c00666⟩. ⟨hal-04796864⟩
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Marian Powderly, Mélanie Roseau, Gilles Frison, Rayhane Hammami, Laetitia Chausset-Boissarie, et al.. Controlling Diastereoselectivity in Dearomatizing Diels-Alder Reactions of Nitroarenes with 2-Trimethylsilyloxycyclohexadiene. Chemistry - A European Journal, 2024, 30 (34), pp.e202303697. ⟨10.1002/chem.202303697⟩. ⟨hal-04785689⟩
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Mohamad Ibrahim, Jean-Claude Guillemin, Patrick Chaquin, Alexis Markovits, Lahouari Krim. The significant role of water in reactions occurring on the surface of interstellar ice grains: Hydrogenation of pure ketene H2C=C=O ice versus hydrogenation of mixed H2C=C=O/H2O ice at 10 K. Physical Chemistry Chemical Physics, 2024, Physical Chemistry Chemical Physics, 26 (5), pp.4200-4207. ⟨10.1039/d3cp04601j⟩. ⟨hal-04443301⟩
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Mohammad Ahmad, Marie-José Tranchant, Sébastien Comesse, Nathalie Saffon-Merceron, Julien Pilmé, et al.. Unlocking the C-centered ring-opening of phosphiranium ions for a straightforward entry to functionalized phosphines. Nature Communications, 2024, 15 (1), pp.8554. ⟨10.1038/s41467-024-53003-z⟩. ⟨hal-04723930⟩
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Ernesto Andrade-Collantes, Bruno Landeros-Rivera, Yudibeth Sixto-López, Ciresthel Bello-Rios, Julia Contreras-García, et al.. Molecular insight into endosulfan degradation by Ese protein from Arthrobacter : Evidence‐based structural bioinformatics and quantum mechanical calculations. Proteins - Structure, Function and Bioinformatics, 2023, 92 (2), pp.302-313. ⟨10.1002/prot.26610⟩. ⟨hal-04759432⟩
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Sebastian Godoy-Gutierrez, Anthony Ropp, Karim Azouzi, Julien Pilmé, Sophie Carenco, et al.. Structure Sensitivity, Magnetization, and Topological Analysis in DFT Models of Ni Nanoparticles and Surfaces Functionalized by Adsorbed Trimethylphosphine. Journal of Physical Chemistry C, 2024, 128 (39), pp.16501-16513. ⟨10.1021/acs.jpcc.4c05040⟩. ⟨hal-04747204⟩
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Paolo Casu, Matteo Busato, Matteo Palluzzi, Riccardo Spezia, Paola d'Angelo. On the composition and isomerism effect in the thermal and structural properties of choline chloride/hydroxyphenol deep eutectic solvents. Physical Chemistry Chemical Physics, 2024, 26 (35), pp.23168-23176. ⟨https://doi.org/10.1039/D4CP01575D⟩. ⟨hal-04732621⟩