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420 documents
- Niccolò Avallone, Simon Huppert, Philippe Depondt, Leon Andriambariarijaona, Frédéric Datchi, et al.. Orientational Disorder Drives Site Disorder in Plastic Ammonia Hemihydrate. Physical Review Letters, 2024, 133 (10), pp.106102. ⟨10.1103/PhysRevLett.133.106102⟩. ⟨hal-04698682⟩
- Svetlozar Surnev, Jacek Goniakowski, Malihe Mohammadi, Claudine Noguera, Falko Netzer. Reduction of a two-dimensional crystalline MoO$_3$ monolayer. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2024, 750, pp.122579. ⟨10.1016/j.susc.2024.122579⟩. ⟨hal-04684669⟩
- Eleonora Ascrizzi, Jacek Goniakowski, Jijin Yang, Stefano Agnoli, Anna Maria Ferrari. DFT study of the moiré pattern of FeO monolayer on Au(111). Physical Chemistry Chemical Physics, 2024, 26 (29), pp.20103-20111. ⟨10.1039/D4CP01546K⟩. ⟨hal-04743492⟩
- Sofiane Schaack, Etienne Mangaud, Erika Fallacara, Simon Huppert, Philippe Depondt, et al.. When Quantum Fluctuations Meet Structural Instabilities: The Isotope- and Pressure-Induced Phase Transition in the Quantum Paraelectric NaOH. Physical Review Letters, 2023, 131 (12), pp.126101. ⟨10.1103/PhysRevLett.131.126101⟩. ⟨hal-04254519⟩
- 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⟩
- Manali Vivek, Jacek Goniakowski, Andrés Santander-Syro, Marc Gabay. Octahedral rotations and defect-driven metallicity at the (001) surface of CaTiO3. Physical Review B, 2023, 107 (4), ⟨10.1103/physrevb.107.045101⟩. ⟨hal-04449417⟩
- Shuqiu Wang, Yuhan Zhu, Maxime van den Bossche, Jacek Goniakowski, Claudine Noguera, et al.. Planar Nb n O m Clusters on the Au(111) Surface. Small Structures, 2023, 2300141, pp.10. ⟨10.1002/sstr.202300141⟩. ⟨hal-04248072⟩
- 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⟩
- 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⟩
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