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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.
Hourahine, B; Aradi, B; Blum, V; Bonafé, F; Buccheri, A; Camacho, C; Cevallos, C; Deshaye, M Y; Dumitrica, T; Dominguez, A; Ehlert, S; Elstner, M; van der Heide, T; Hermann, J; Irle, S; Kranz, J J; Köhler, C; Kowalczyk, T; Kubar, T; Lee, I S; Lutsker, V; Maurer, R J; Min, S K; Mitchell, I; Negre, C; Niehaus, T A; Niklasson, A M N; Page, A J; Pecchia, A; Penazzi, G; Persson, M P; Rezác, J; Sánchez, C G; Sternberg, M; Stöhr, M; Stuckenberg, F; Tkatchenko, A; Yu, V W-Z; Frauenheim, T.
Affiliation
  • Hourahine B; SUPA, Department of Physics, The University of Strathclyde, Glasgow G4 0NG, United Kingdom.
  • Aradi B; Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany.
  • Blum V; Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.
  • Bonafé F; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany.
  • Buccheri A; School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.
  • Camacho C; School of Chemistry, University of Costa Rica, San José 11501-2060, Costa Rica.
  • Cevallos C; School of Chemistry, University of Costa Rica, San José 11501-2060, Costa Rica.
  • Deshaye MY; Department of Chemistry and Advanced Materials Science and Engineering Center, Western Washington University, Bellingham, Washington 98225, USA.
  • Dumitrica T; Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA.
  • Dominguez A; Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany.
  • Ehlert S; University of Bonn, Bonn, Germany.
  • Elstner M; Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany.
  • van der Heide T; Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany.
  • Hermann J; Freie Universität Berlin, Berlin, Germany.
  • Irle S; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
  • Kranz JJ; Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany.
  • Köhler C; Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany.
  • Kowalczyk T; Department of Chemistry and Advanced Materials Science and Engineering Center, Western Washington University, Bellingham, Washington 98225, USA.
  • Kubar T; Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany.
  • Lee IS; Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan, South Korea.
  • Lutsker V; Institut I - Theoretische Physik, University of Regensburg, Regensburg, Germany.
  • Maurer RJ; Department of Chemistry, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom.
  • Min SK; Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan, South Korea.
  • Mitchell I; Center for Multidimensional Carbon Materials, Institute for Basic Science (IBS), Ulsan 44919, South Korea.
  • Negre C; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
  • Niehaus TA; Université de Lyon, Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, F-69622 Villeurbanne, France.
  • Niklasson AMN; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
  • Page AJ; School of Environmental and Life Sciences, University of Newcastle, Callaghan, Australia.
  • Pecchia A; CNR-ISMN, Via Salaria km 29.300, 00015 Monterotondo Stazione, Rome, Italy.
  • Penazzi G; Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany.
  • Persson MP; Dassault Systemes, Cambridge, United Kingdom.
  • Rezác J; Institute of Organic Chemistry and Biochemistry AS CR, Prague, Czech Republic.
  • Sánchez CG; Instituto Interdisciplinario de Ciencias Básicas, Universidad Nacional de Cuyo, CONICET, Facultad de Ciencias Exactas y Naturales, Mendoza, Argentina.
  • Sternberg M; Argonne National Laboratory, Lemont, Illinois 60439, USA.
  • Stöhr M; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.
  • Stuckenberg F; Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany.
  • Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.
  • Yu VW; Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.
  • Frauenheim T; Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany.
J Chem Phys ; 152(12): 124101, 2020 Mar 31.
Article in En | MEDLINE | ID: mdl-32241125
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Phys Year: 2020 Type: Article Affiliation country: United kingdom
Fulltext
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PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Phys Year: 2020 Type: Article Affiliation country: United kingdom