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502 documents

  • Andrea Grisafi, Mathieu Salanne. Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities. The Journal of Chemical Physics, 2024, 161 (2), pp.024109. ⟨10.1063/5.0218379⟩. ⟨hal-04643797⟩
  • Giovanni Pireddu, Connie J Fairchild, Samuel P Niblett, Stephen J Cox, Benjamin Rotenberg. Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes. Proceedings of the National Academy of Sciences of the United States of America, 2024, 121 (18), pp.e2318157121. ⟨10.1073/pnas.2318157121⟩. ⟨hal-04566739⟩
  • Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne, Benjamin Rotenberg, A. Marco Saitta, et al.. Data-Driven Path Collective Variables. Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.4c00123⟩. ⟨hal-04549936⟩
  • A Lemonsu, J M Alessandrini, Julie Capo, M Claeys, E Cordeau, et al.. The heat and health in cities (H2C) project to support the prevention of extreme heat in cities. Climate services, In press, ⟨10.1016/j.cliser.2024.100472⟩. ⟨insu-04545201⟩
  • Maxime Sorriaux. Electrochemical and chemical reactivities of titanium oxide-based materials with chloroaluminate ionic liquid electrolyte for aluminium batteries. Chemical Sciences. Sorbonne Université, 2024. English. ⟨NNT : 2024SORUS076⟩. ⟨tel-04627030⟩
  • Emilio Mendez, Rocio Semino. Microscopic Mechanism of the Thermal Amorphization of ZIF-4 and Melting of ZIF-zni Revealed via Molecular Dynamics and Machine Learning Techniques. 2024. ⟨hal-04496626⟩
  • Cecilia Alvares, Rocio Semino. Force matching and iterative Boltzmann inversion coarse grained force fields for ZIF-8. 2024. ⟨hal-04496651⟩
  • Maurice Zaoui, Lila Louadj, Nathalie Ferrand, Ralph Nehme, Michele Sabbah, et al.. Carcinogenic effect of low doses of polycyclic and heterocyclic aromatic hydrocarbons and amines and lack of protection by inulin supplementation. Food and Chemical Toxicology, 2024, 185, pp.114454. ⟨10.1016/j.fct.2024.114454⟩. ⟨hal-04614661⟩
  • Floriane Gerony, Côme Thillaye Du Boullay, Laurence de Viguerie, Fabrice Gaslain, Bruno Lanson, et al.. Diving into micro-and macroscopic properties of eggtempera paint based on Sienna pigment. Applied Clay Science, 2024, 249, pp.107236. ⟨10.1016/j.clay.2023.107236⟩. ⟨hal-04443938⟩
  • Lydia Hamitouche, Clara Robert, Anne-Laure Rollet, Valérie Briois, Mohamed Selmane, et al.. Elucidating Salt Conversion Mechanisms of Lithiated Transition Metal Oxide for Lithium-ion Batteries Recycling. Chemistry of Materials, 2024, 36 (5), pp.2544-2553. ⟨10.1021/acs.chemmater.4c00024⟩. ⟨hal-04526462⟩

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