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441 documents
- Niklas Nilius, Jacek Goniakowski, Claudine Noguera. A surface science view onto cuprous oxide: Growth, termination, electronic structure and optical response. Surface Science Reports, 2024, 79 (1), pp.100622. ⟨10.1016/j.surfrep.2024.100622⟩. ⟨hal-04584815⟩
- Immad Nadeem, Christopher Penschke, Ji Chen, Xavier Torrelles, Axel Wilson, et al.. Ultra-Compact Electrical Double Layers at TiO2 (110) Electrified Interfaces. Journal of the American Chemical Society, In press, ⟨10.1021/jacs.4c09911⟩. ⟨hal-04807784⟩
- 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⟩
- Federica Angiolari, Giacomo Mandelli, Simon Huppert, Chiara Aieta, Riccardo Spezia. Elucidating Heavy‐Atom‐Tunneling Kinetics in the Cope Rearrangement of Semibullvalene. Chemistry - A European Journal, 2024, 30 (60), pp.e202401000. ⟨10.1002/chem.202401000⟩. ⟨hal-05193382⟩
- 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⟩
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