Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111).

Autor: Sheldon C; Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, Berlin 10099, Germany.; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4, Berlin 14195, Germany., Paier J; Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, Berlin 10099, Germany.; Lehrstuhl für Theoretische Chemie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Egerlandstrasse 3, Erlangen 91058, Germany., Usvyat D; Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, Berlin 10099, Germany., Sauer J; Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, Berlin 10099, Germany.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Mar 12; Vol. 20 (5), pp. 2219-2227. Date of Electronic Publication: 2024 Feb 08.

Shared metadata for data-centric materials science.

Autor: Ghiringhelli LM; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany. luca.ghiringhelli@physik.hu-berlin.de.; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany. luca.ghiringhelli@physik.hu-berlin.de.; Department of Materials Science and Engineering, Friedrich-Alexander Universität, Erlangen-Nürnberg, Germany. luca.ghiringhelli@physik.hu-berlin.de., Baldauf C; Fritz-Haber-Institut of the Max-Planck-Gesellschaft, Berlin, Germany., Bereau T; Van't Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam, Amsterdam, 1098 XH, The Netherlands., Brockhauser S; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Carbogno C; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Chamanara J; TIB - Leibniz Information Centre for Science and Technology and University Library, 30167, Hanover, Germany., Cozzini S; AREA Science Park, località Padriciano, 34149, Trieste, Italy., Curtarolo S; Center for Autonomous Materials Design and Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA., Draxl C; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany.; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Dwaraknath S; Lawrence Berkeley National Laboratory, Berkeley, CA, USA., Fekete Á; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Kermode J; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry, CV4 7AL, United Kingdom., Koch CT; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Kühbach M; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Ladines AN; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Lambrix P; Department of Computer and Information Science and The Swedish e-Science Research Centre, Linköping University, Linköping, Sweden., Himmer MO; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Levchenko SV; Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Moscow, Russia., Oliveira M; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany., Michalchuk A; Federal Institute for Materials Research and Testing (BAM), 12489, Berlin, Germany.; School of Chemistry, University of Birmingham, B15 2TT, Edgbaston, Birmingham, UK., Miller RE; Department of Mechanical and Aerospace Engineering, Carleton University, Ottawa, ON, K1S 5B6, Canada., Onat B; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry, CV4 7AL, United Kingdom., Pavone P; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., 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, CH-1015, Lausanne, Switzerland.; Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232, Villigen, Switzerland., Regler B; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Rignanese GM; Institute of Condensed Matter and Nanosciences (IMCN), UCLouvain, Chemin des Étoiles 8, B-1348, Louvain-la-Neuve, Belgium., Schaarschmidt J; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen, Karlsruhe, Germany., Scheidgen M; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany., Schneidewind A; Jülich Center for Neutron Science at MLZ, Forschungszentrum Jülich GmbH, Lichtenbergstrase 1, 85748, Garching, Germany., Sheveleva T; TIB - Leibniz Information Centre for Science and Technology and University Library, 30167, Hanover, Germany., Su C; CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, People's Republic of China., Usvyat D; Chemistry Department, Humboldt-Universität zu Berlin, Berlin, Germany., Valsson O; Department of Chemistry, University of North Texas, Denton, TX, 76201, USA., Wöll C; Institute of Functional Interfaces, Karlsruhe Institute of Technology (KIT), 76344 Eggenstein-Leopoldshafen, Karlsruhe, Germany., Scheffler M; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany.; The NOMAD Laboratory at the Fritz-Haber-Institut of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany.

Publikováno v: Scientific data [Sci Data] 2023 Sep 14; Vol. 10 (1), pp. 626. Date of Electronic Publication: 2023 Sep 14.

Plasma Functionalization of Silica Bilayer Polymorphs.

Autor: Prieto MJ; Department of Interface Science, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195Berlin, Germany., Mullan T; Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099Berlin, Germany., Wan W; Department of Interface Science, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195Berlin, Germany., Tănase LC; Department of Interface Science, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195Berlin, Germany., de Souza Caldas L; Department of Interface Science, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195Berlin, Germany., Shaikhutdinov S; Department of Interface Science, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195Berlin, Germany., Sauer J; Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099Berlin, Germany., Usvyat D; Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099Berlin, Germany., Schmidt T; Department of Interface Science, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195Berlin, Germany., Cuenya BR; Department of Interface Science, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195Berlin, Germany.

Publikováno v: ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2022 Nov 02; Vol. 14 (43), pp. 48609-48618. Date of Electronic Publication: 2022 Oct 18.

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Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.

Autor: Martinez-Casado, R., Mallia, G., Usvyat, D., Maschio, L., Casassa, S., Schütz, M., Harrison, N. M.

Publikováno v: Journal of Chemical Physics; 1/7/2011, Vol. 134 Issue 1, p014706, 8p