Zobrazeno 1 - 10
of 516
pro vyhledávání: '"Talirz L"'
Autor:
Unsleber JP; Laboratory of Physical Chemistry and NCCR Catalysis, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Liu H; Microsoft Quantum, Redmond, Washington 98052, USA., Talirz L; Microsoft Quantum, Zurich, Switzerland., Weymuth T; Laboratory of Physical Chemistry and NCCR Catalysis, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Mörchen M; Laboratory of Physical Chemistry and NCCR Catalysis, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Grofe A; Microsoft Quantum, Redmond, Washington 98052, USA., Wecker D; Microsoft Quantum, Redmond, Washington 98052, USA., Stein CJ; Department of Chemistry, TUM School of Natural Sciences, Technical University of Munich, Lichtenbergstr. 4, D-85748 Garching, Germany., Panyala A; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Peng B; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Kowalski K; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, USA., Troyer M; Microsoft Quantum, Redmond, Washington 98052, USA., Reiher M; Laboratory of Physical Chemistry and NCCR Catalysis, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2023 Feb 28; Vol. 158 (8), pp. 084803.
Autor:
Domingues NP; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Sion, Valais, Switzerland., Moosavi SM; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Sion, Valais, Switzerland.; Department of Mathematics and Computer Science, Freie Universität Berlin, Berlin, Germany., Talirz L; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Sion, Valais, Switzerland.; Theory and Simulation of Materials (THEOS), School of Engineering (STI), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Vaud, Switzerland., Jablonka KM; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Sion, Valais, Switzerland., Ireland CP; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Sion, Valais, Switzerland., Ebrahim FM; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Sion, Valais, Switzerland.; Cavendish Laboratory, School of Physical Sciences, University of Cambridge, Cambridge, UK., Smit B; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Sion, Valais, Switzerland. berend.smit@epfl.ch.
Publikováno v:
Communications chemistry [Commun Chem] 2022 Dec 10; Vol. 5 (1), pp. 170. Date of Electronic Publication: 2022 Dec 10.
Akademický článek
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Autor:
Andersen CW; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Armiento R; Materials Design and Informatics unit, Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden., Blokhin E; Tilde Materials Informatics, Straßmannstraße 25, 10249, Berlin, Germany.; Materials Platform for Data Science, Sepapaja 6, 15551, Tallinn, Estonia., Conduit GJ; Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom., Dwaraknath S; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Evans ML; Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Fekete Á; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.; Department of Physics, King's College London, London, United Kingdom., Gopakumar A; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA., Gražulis S; Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania.; Institute of Computer Science, Faculty of Mathematics and Informatics, Vilnius University, Naugarduko g. 24, LT-03225, Vilnius, Lithuania., Merkys A; Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania., Mohamed F; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Oses C; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Pizzi G; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Rignanese GM; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium. gian-marco.rignanese@uclouvain.be., Scheidgen M; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany., Talirz L; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.; Laboratory of Molecular Simulation (LSMO), École Polytechnique Fédérale de Lausanne, 1951, Sion, Switzerland., Toher C; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Winston D; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Aversa R; National Research Council-Istituto Officina dei Materiali (CNR-IOM), 34136, Trieste, Italy.; Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany., Choudhary K; Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA., Colinet P; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Curtarolo S; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Di Stefano D; Ansys, 300 Rustat House, 62 Clifton Rd, Cambridge, CB1 7EG, United Kingdom., Draxl C; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany., Er S; Dutch Institute for Fundamental Energy Research (DIFFER), De Zaale 20, 5612 AJ, Eindhoven, The Netherlands., Esters M; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Fornari M; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, Michigan, 48859, USA., Giantomassi M; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Govoni M; Argonne National Laboratory, Lemont, IL, 60439, USA., Hautier G; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA., Hegde V; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA., Horton MK; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Huck P; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Huhs G; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany., Hummelshøj J; Toyota Research Institute (TRI), Los Altos, California, 94022, USA., Kariryaa A; Department of Computer Science, University of Copenhagen, Universitetsparken 1, 2100, Copenhagen, Denmark., Kozinsky B; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts, 02138, USA.; Robert Bosch LLC, Research and Technology Center North America, 255 Main St, Cambridge, Massachusetts, 02142, USA., Kumbhar S; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Liu M; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA., Marzari N; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Morris AJ; School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom., Mostofi AA; Departments of Materials and Physics, and the Thomas Young Centre, Imperial College London, Exhibition Road, London, SW7 2AZ, United Kingdom., Persson KA; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.; Department of Material Science and Engineering, Hearst Mining Memorial Building, UC Berkeley, Berkeley, CA, 94720, USA., Petretto G; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Purcell T; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Ricci F; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Rose F; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Scheffler M; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany., Speckhard D; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany., Uhrin M; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland., Vaitkus A; Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania., Villars P; Materials Platform for Data Science, Sepapaja 6, 15551, Tallinn, Estonia., Waroquiers D; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium., Wolverton C; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA., Wu M; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA., Yang X; Computer Network Information Center, Chinese Academy of Sciences, Beijing, China.; University of Chinese Academy of Sciences, Beijing, China.
Publikováno v:
Scientific data [Sci Data] 2021 Aug 12; Vol. 8 (1), pp. 217. Date of Electronic Publication: 2021 Aug 12.
Autor:
Bassi, Nicolò1 (AUTHOR), Xu, Xiushang2 (AUTHOR), Xiang, Feifei1 (AUTHOR), Krane, Nils1 (AUTHOR), Pignedoli, Carlo A.1 (AUTHOR), Narita, Akimitsu2 (AUTHOR) akimitsu.narita@oist.jp, Fasel, Roman1,3 (AUTHOR), Ruffieux, Pascal1 (AUTHOR) pascal.ruffieux@empa.ch
Publikováno v:
Communications Chemistry. 11/21/2024, Vol. 7 Issue 1, p1-9. 9p.
Autor:
Ongari D; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, Sion, CH-1951 Valais, Switzerland., Talirz L; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, Sion, CH-1951 Valais, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland., Smit B; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, Sion, CH-1951 Valais, Switzerland.
Publikováno v:
ACS central science [ACS Cent Sci] 2020 Nov 25; Vol. 6 (11), pp. 1890-1900. Date of Electronic Publication: 2020 Oct 02.
Autor:
Huber SP; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. mail@sphuber.net.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. mail@sphuber.net., Zoupanos S; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Uhrin M; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Talirz L; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, Sion, CH-1951, Valais, Switzerland., Kahle L; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Häuselmann R; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Gresch D; Microsoft Station Q, University of California, Santa Barbara, California, 93106-6105, USA., Müller T; Department of Chemistry, University of Zürich, Zürich, Switzerland., Yakutovich AV; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, Sion, CH-1951, Valais, Switzerland., Andersen CW; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Ramirez FF; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Adorf CS; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Gargiulo F; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Kumbhar S; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Passaro E; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Johnston C; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Merkys A; Vilnius University Institute of Biotechnology, Saulėtekio al. 7, LT-10257, Vilnius, Lithuania., Cepellotti A; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Mounet N; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Marzari N; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Kozinsky B; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts, 02138, United States.; Robert Bosch LLC, Research and Technology Center North America, 255 Main St, Cambridge, Massachusetts, 02142, USA., Pizzi G; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. giovanni.pizzi@epfl.ch.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. giovanni.pizzi@epfl.ch.
Publikováno v:
Scientific data [Sci Data] 2020 Sep 08; Vol. 7 (1), pp. 300. Date of Electronic Publication: 2020 Sep 08.
Autor:
Talirz L; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. leopold.talirz@gmail.com.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. leopold.talirz@gmail.com.; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951, Sion, Switzerland. leopold.talirz@gmail.com., Kumbhar S; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Passaro E; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951, Sion, Switzerland., Yakutovich AV; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951, Sion, Switzerland., Granata V; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Gargiulo F; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Borelli M; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Uhrin M; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Huber SP; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Zoupanos S; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Adorf CS; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Andersen CW; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland., Schütt O; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; nanotech@surfaces laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), CH-8600, Dübendorf, Switzerland., Pignedoli CA; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; nanotech@surfaces laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), CH-8600, Dübendorf, Switzerland., Passerone D; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; nanotech@surfaces laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), CH-8600, Dübendorf, Switzerland., VandeVondele J; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Swiss National Supercomputing Centre (CSCS), CH-6900, Lugano, Switzerland.; ETH, Zürich, Switzerland., Schulthess TC; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Swiss National Supercomputing Centre (CSCS), CH-6900, Lugano, Switzerland.; ETH, Zürich, Switzerland., Smit B; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.; Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951, Sion, Switzerland., Pizzi G; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. giovanni.pizzi@epfl.ch.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. giovanni.pizzi@epfl.ch., Marzari N; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. nicola.marzari@epfl.ch.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. nicola.marzari@epfl.ch.
Publikováno v:
Scientific data [Sci Data] 2020 Sep 08; Vol. 7 (1), pp. 299. Date of Electronic Publication: 2020 Sep 08.
Autor:
Deeg KS; Department of Chemistry, University of California, Berkeley, California 94720, United States.; Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, 1951 Sion, Switzerland., Damasceno Borges D; Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, 1951 Sion, Switzerland.; Instituto de Física, Universidade Federal de Uberlândia, Uberlândia, MG 38408-100, Brasil., Ongari D; Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, 1951 Sion, Switzerland., Rampal N; Adsorption and Advanced Materials Laboratory (AAML), Department of Chemical Engineering & Biotechnology, University of Cambridge, Cambridge CB3 0AS, U.K.; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States., Talirz L; Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, 1951 Sion, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland., Yakutovich AV; Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, 1951 Sion, Switzerland.; Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l'Ingénieur, École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland., Huck JM; Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, 1951 Sion, Switzerland.; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States., Smit B; Department of Chemistry, University of California, Berkeley, California 94720, United States.; Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, 1951 Sion, Switzerland.; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States.
Publikováno v:
ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2020 May 13; Vol. 12 (19), pp. 21559-21568. Date of Electronic Publication: 2020 Apr 29.
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