Crystallographic Dependence of Field Evaporation Energy Barrier in Metals Using Field Evaporation Energy Loss Spectroscopy Mapping.

Autor: Vurpillot F; Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Normandie Univ, GPM UMR 6634, Rouen F-76000, France., Hatzoglou C; Department of Materials Science and Engineering, NTNU, Norwegian University of Science and Technology, Trondheim 7491, Norway., Klaes B; Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Normandie Univ, GPM UMR 6634, Rouen F-76000, France., Rousseau L; Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Normandie Univ, GPM UMR 6634, Rouen F-76000, France., Maillet JB; Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Normandie Univ, GPM UMR 6634, Rouen F-76000, France., Blum I; Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Normandie Univ, GPM UMR 6634, Rouen F-76000, France., Gault B; Max-Planck Institut für Eisenforschung GmbH, Max-Planck-Str. 1, Düsseldorf D-40237, Germany.; Department of Materials, Royal School of Mines, Imperial College London, London SW7 2AZ, UK., Cerezo A; Department of Materials, University of Oxford, Parks Rd, Oxford OX1 3PH, UK.

Publikováno v: Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada [Microsc Microanal] 2024 Sep 12. Date of Electronic Publication: 2024 Sep 12.

On Sampling Minimum Energy Path.

Autor: Ramil M; CEA─DAM, DIF, Arpajon Cedex F-91297, France., Boudier C; CEA─DAM, DIF, Arpajon Cedex F-91297, France., Goryaeva AM; Service de Recherches de Métallurgie Physique, Université Paris-Saclay, CEA, Gif-sur-Yvette 91191, France., Marinica MC; Service de Recherches de Métallurgie Physique, Université Paris-Saclay, CEA, Gif-sur-Yvette 91191, France., Maillet JB; CEA─DAM, DIF, Arpajon Cedex F-91297, France.; Université Paris-Saclay, CEA, LMCE, Bruyères-le-Châtel 91680, France.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Oct 11; Vol. 18 (10), pp. 5864-5875. Date of Electronic Publication: 2022 Sep 08.

Machine learning accelerated random structure searching: Application to yttrium superhydrides.

Autor: Charraud JB; CEA-DAM, DIF, F-91297 Arpajon Cedex, France., Geneste G; CEA-DAM, DIF, F-91297 Arpajon Cedex, France., Torrent M; CEA-DAM, DIF, F-91297 Arpajon Cedex, France., Maillet JB; CEA-DAM, DIF, F-91297 Arpajon Cedex, France.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2022 May 28; Vol. 156 (20), pp. 204102.

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.

Autor: Gkeka P; Integrated Drug Discovery, Sanofi R&D, 91385 Chilly-Mazarin, France., Stoltz G; CERMICS, Ecole des Ponts, Marne-la-Vallée, France.; Matherials Project-Team, Inria Paris, 75012 Paris, France., Barati Farimani A; Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Belkacemi Z; Integrated Drug Discovery, Sanofi R&D, 91385 Chilly-Mazarin, France.; CERMICS, Ecole des Ponts, Marne-la-Vallée, France., Ceriotti M; Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States., Dinner AR; Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Ferguson AL; Pritzker School of Molecular Engineering, University of Chicago, 5640 South Ellis Avenue, Chicago, Illinois 60637, United States., Maillet JB; CEA-DAM, DIF, 91297 Arpajon Cedex, France., Minoux H; Integrated Drug Discovery, Sanofi R&D, 94403 Vitry-sur-Seine, France., Peter C; University of Konstanz, 78457 Konstanz, Germany., Pietrucci F; UMR CNRS 7590, MNHN, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Sorbonne Université, 75005 Paris, France., Silveira A; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg., Trstanova Z; School of Mathematics, The University of Edinburgh, Edinburgh EH9 3FD, U.K., Wiewiora R; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States., Lelièvre T; CERMICS, Ecole des Ponts, Marne-la-Vallée, France.; Matherials Project-Team, Inria Paris, 75012 Paris, France.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2020 Aug 11; Vol. 16 (8), pp. 4757-4775. Date of Electronic Publication: 2020 Jul 16.

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.