DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

Autor: 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., Dumitrică 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., Kubař 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., Řezáč 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.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 Mar 31; Vol. 152 (12), pp. 124101.

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Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid.

Autor: Guerrini, Michele¹ (AUTHOR), Krumland, Jannis² (AUTHOR), Cocchi, Caterina^1,2 (AUTHOR) caterina.cocchi@uni-oldenburg.de

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Nov2023, Vol. 142 Issue 11, p1-12. 12p.

Molecular electronics: an Australian perspective.

Autor: Reimers, Jeffrey R.^1,2 (AUTHOR) jeffrey.reimers@uts.edu.au, Low, Paul J.³ (AUTHOR) jeffrey.reimers@uts.edu.au

Publikováno v: Australian Journal of Chemistry. 2023, Vol. 76 Issue 9, p559-580. 22p.