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402 documents
- Thomas Plé, Nastasia Mauger, Olivier Adjoua, Théo Jaffrelot Inizan, Louis Lagardère, et al.. Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials. Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩. ⟨hal-03887583⟩
- Lune Maillard, Fabio Finocchi, Martino Trassinelli. Assessing Search and Unsupervised Clustering Algorithms in Nested Sampling. Entropy, 2023, 25 (2), pp.347. ⟨10.3390/e25020347⟩. ⟨hal-03988205⟩
- Ramiro Zapata, Matteo Balestrieri, Iryna Gozhyk, Hervé Montigaud, Rémi Lazzari. On the O 2 "Surfactant" Effect During Ag/SiO 2 Magnetron Sputtering Deposition: the Point of View of In situ and Real-time Measurements. ACS Applied Materials & Interfaces, 2023, 15 (30), pp.36951-36965. ⟨10.1021/acsami.3c05689⟩. ⟨hal-04189601⟩
- Jacek Goniakowski, Piotr Igor Wemhoff, Niklas Nilius, Claudine Noguera. Stability and mixing behavior of vanadium-iron oxide monolayers on Pt(111) and Ru(0001) substrates. Journal of Physics: Condensed Matter, In press, ⟨10.1088/1361-648X/ace01d⟩. ⟨hal-04143507⟩
- Rémi Lazzari, Jacek Goniakowski, Gregory Cabailh, Rémi Cavallotti, Jacques Jupille, et al.. Transition from monolayer-thick 2D to 3D nano-clusters on α-Al 2 O 3 (0001). Nanoscale, In press, ⟨10.1039/d3nr03521b⟩. ⟨hal-04205622⟩
- Andrija Kokanović, Vladimir Ajdačić, Nataša Terzić Jovanović, Slavica Stankic, Igor Opsenica. Pd Nanoparticles Supported on Ultrapure ZnO Nanopowders as Reusable Multipurpose Catalysts. ACS Applied Nano Materials, In press, ⟨10.1021/acsanm.3c02743⟩. ⟨hal-04187430⟩
- Remi Lazzari. Les interfaces métal/oxyde à la lumière du rayonnement synchrotron. ISTE. Rayons X et matière - Volume 7 Publié suite aux colloques RX2017 et 2019 sous la direction de Philippe GOUDEAU et de René GUINEBRETIÈRE, 7, A paraître, Rayons X et matière. ⟨hal-03941766⟩
- Natalia Alyabyeva, Stéphane Chenot, Pascal David, Gregory Cabailh, Jacques Jupille, et al.. Competitive Formation of Ultra-thin Alumina Films at the Fe 0.85 Al 0.15 (110) Surface. Journal of Physical Chemistry C, 2022, ⟨10.1021/acs.jpcc.2c06392⟩. ⟨hal-03838519⟩
- Nastasia Mauger, Thomas Plé, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal. Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field. Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩. ⟨hal-03706599⟩
- Marco Cazzaniga, Marco Micciarelli, Fabio Gabas, Fabio Finocchi, Michele Ceotto. Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption. Journal of Physical Chemistry C, 2022, pp.12060-12073. ⟨10.1021/acs.jpcc.2c02137⟩. ⟨hal-03872268⟩
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