Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules.

Autor: Christiansen MAH; Science Institute and Faculty of Physical Sciences, U. of Iceland, 107 Reykjavík, Iceland., Peña-Torres A; Science Institute and Faculty of Physical Sciences, U. of Iceland, 107 Reykjavík, Iceland., Jónsson EÖ; Science Institute and Faculty of Physical Sciences, U. of Iceland, 107 Reykjavík, Iceland., Jónsson H; Science Institute and Faculty of Physical Sciences, U. of Iceland, 107 Reykjavík, Iceland.

Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2024 May 30; Vol. 15 (21), pp. 5654-5658. Date of Electronic Publication: 2024 May 20.

GPAW: An open Python package for electronic structure calculations.

Autor: Mortensen JJ; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Larsen AH; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Kuisma M; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Ivanov AV; Riverlane Ltd., St Andrews House, 59 St Andrews Street, Cambridge CB2 3BZ, United Kingdom., Taghizadeh A; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Peterson A; School of Engineering, Brown University, Providence, Rhode Island 02912, USA., Haldar A; Department of Electrical and Computer Engineering, Boston University, Boston, Massachusetts 02215, USA., Dohn AO; Department of Physics, Technical University of Denmark, 2800 Lyngby, Denmark and Science Institute and Faculty of Physical Sciences, VR-III, University of Iceland, Reykjavík 107, Iceland., Schäfer C; Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden., Jónsson EÖ; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland., Hermes ED; Quantum-Si, 29 Business Park Drive, Branford, Connecticut 06405, USA., Nilsson FA; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Kastlunger G; CatTheory, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Levi G; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland., Jónsson H; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland., Häkkinen H; Departments of Physics and Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland., Fojt J; Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden., Kangsabanik J; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Sødequist J; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Lehtomäki J; Department of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto, Finland., Heske J; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Enkovaara J; CSC-IT Center for Science Ltd., P.O. Box 405, FI-02101 Espoo, Finland., Winther KT; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA., Dulak M; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Melander MM; Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland., Ovesen M; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Louhivuori M; CSC-IT Center for Science Ltd., P.O. Box 405, FI-02101 Espoo, Finland., Walter M; FIT Freiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, Georges-Köhler-Allee 105, 79110 Freiburg, Germany., Gjerding M; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Lopez-Acevedo O; Biophysics of Tropical Diseases, Max Planck Tandem Group, University of Antioquia UdeA, 050010 Medellin, Colombia., Erhart P; Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden., Warmbier R; School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, 1 Jan Smuts Avenue, 2001 Johannesburg, South Africa., Würdemann R; Freiburger Materialforschungszentrum, Universität Freiburg, Stefan-Meier-Straße 21, D-79104 Freiburg, Germany., Kaappa S; Computational Physics Laboratory, Tampere University, P.O. Box 692, FI-33014 Tampere, Finland., Latini S; Nanomade, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Boland TM; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Bligaard T; Department of Energy Conversion and Storage, Technical University of Denmark, DK-2800 Lyngby, Denmark., Skovhus T; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Susi T; Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria., Maxson T; Department of Chemical and Biological Engineering, The University of Alabama, Tuscaloosa, Alabama 35487, USA., Rossi T; CSC-IT Center for Science Ltd., P.O. Box 405, FI-02101 Espoo, Finland., Chen X; School of Physical Science and Technology, Lanzhou University, Lanzhou, Gansu 730000, China., Schmerwitz YLA; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland., Schiøtz J; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Olsen T; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Jacobsen KW; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Thygesen KS; CAMD, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Mar 07; Vol. 160 (9).

Transferable Potential Function for Flexible H 2 O Molecules Based on the Single-Center Multipole Expansion.

Autor: Jónsson EÖ; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107Reykjavík, Iceland., Rasti S; Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, 2300 RALeiden, The Netherlands., Galynska M; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107Reykjavík, Iceland., Meyer J; Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, 2300 RALeiden, The Netherlands., Jónsson H; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107Reykjavík, Iceland.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Dec 13; Vol. 18 (12), pp. 7528-7543. Date of Electronic Publication: 2022 Nov 17.

Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting.

Autor: Schmerwitz YLA; Science Institute of the University of Iceland, VR-III, 107 Reykjavík, Iceland., Ivanov AV; Science Institute of the University of Iceland, VR-III, 107 Reykjavík, Iceland., Jónsson EÖ; Science Institute of the University of Iceland, VR-III, 107 Reykjavík, Iceland., Jónsson H; Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland.; Department of Applied Physics, Aalto University, FI-00076 Espoo, Finland., Levi G; Science Institute of the University of Iceland, VR-III, 107 Reykjavík, Iceland.

Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2022 May 12; Vol. 13 (18), pp. 3990-3999. Date of Electronic Publication: 2022 Apr 28.

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set.

Autor: Ivanov AV; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland., Levi G; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland., Jónsson EÖ; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland., Jónsson H; Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2021 Aug 10; Vol. 17 (8), pp. 5034-5049. Date of Electronic Publication: 2021 Jul 06.