Publications obtained by using VSC

Here are the scientific Publications of the various Projects on the VSC, while a collection of interesting articles for the general audience can be found in the main menu at Presscorner.
 



145 entries found
with the tags: 2018 x
  • Friak Martin, Holec David, Sob Mojmir
    An ab initio study of mechanical and dynamical stability of MoSi2
    JOURNAL OF ALLOYS AND COMPOUNDS 746, 720 (2018)
  • Pecak Jan, Glatz Mathias, Stoeger Berthold, Bittner Roland, Hoffmann Helmuth, Atkins Andrew, Gonzalez Leticia, Kirchner Karl
    Visible light-induced cis/trans isomerization of dicarbonyl Fe(II) PNP pincer complexes
    POLYHEDRON 143, 94 (2018)
  • Bauernfeind Daniel, Triebl Robert, Zingl Manuel, Aichhorn Markus, Evertz Hans Gerd
    Dynamical mean-field theory on the real-frequency axis: p-d hybridization and atomic physics in SrMnO3
    PHYSICAL REVIEW B 97, 115156 (2018)
  • De Vetta Martina, Menger Maximilian F. S. J., Nogueira Juan J., Gonzalez Leticia
    Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models
    JOURNAL OF PHYSICAL CHEMISTRY B 122, 2975 (2018)
  • Koutna Nikola, Holec David, Friak Martin, Mayrhofer Paul H., Sob Mojmir
    Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations
    MATERIALS & DESIGN 144, 310 (2018)
  • Yan X., Chen Xing-Qiu, Michor H., Wolf W., Witusiewicz V. T., Bauer E., Podloucky R., Rogl P.
    Structural, thermodynamic, and electronic properties of Laves-phase NbMn2 from first principles, x-ray diffraction, and calorimetric experiments
    PHYSICAL REVIEW B 97, 125110 (2018)
  • Afonso J. Fernandez, Sotnikov A., Kunes J.
    Theoretical investigation of excitonic magnetism in LaSrCoO4
    JOURNAL OF PHYSICS-CONDENSED MATTER 30, 135603 (2018)
  • Sorantin Max E., Dorda Antonius, Held Karsten, Arrigoni Enrico
    Impact ionization processes in the steady state of a driven Mott-insulating layer coupled to metallic leads
    PHYSICAL REVIEW B 97, 115113 (2018)
  • Elibol Kenan, Susi Toma, Argentero Giacomo, Monazam Mohammad Reza Ahmadpour, Pennycook Timothy J., Meyer Jannik C., Kotakoski Jani
    Atomic Structure of Intrinsic and Electron-Irradiation-Induced Defects in MoTe2
    CHEMISTRY OF MATERIALS 30, 1230 (2018)
  • Szollosi Daniel, Rose-Sperling Dania, Hellmich Ute A., Stockner Thomas
    Comparison of mechanistic transport cycle models of ABC exporters
    BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES 1860, 818 (2018)
  • Boehm Johannes, Boehm Sigrid, Boisits Janina, Girdiuk Anastasiia, Gruber Jakob, Hellerschmied Andreas, Krasna Hana, Landskron Daniel, Madzak Matthias, Mayer David, McCallum Jamie, McCallum Lucia, Schartner Matthias, Teke Kamil
    Vienna VLBI and Satellite Software (VieVS) for Geodesy and Astrometry
    PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF THE PACIFIC 130, 044503 (2018)
  • Sanchez-Murcia Pedro A., Nogueira Juan J., Gonzalez Leticia
    Exciton Localization on Ru-Based Photosensitizers Induced by Binding to Lipid Membranes
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 9, 683 (2018)
  • Pinto Alexandre, Kaiser Daniel, Maryasin Boris, Di Mauro Giovanni, Gonzalez Leticia, Maulide Nuno
    Hydrative Aminoxylation of Ynamides: One Reaction, Two Mechanisms
    CHEMISTRY-A EUROPEAN JOURNAL 24, 2515 (2018)
  • Galler Anna, Kaufmann Josef, Gunacker Patrik, Pickem Matthias, Thunstroem Patrik, Tomczak Jan M., Held Karsten
    Towards ab initio Calculations with the Dynamical Vertex Approximation
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 87, 041004 (2018)
  • Crouseilles Nicolas, Einkemmer Lukas, Prugger Martina
    An exponential integrator for the drift-kinetic model
    COMPUTER PHYSICS COMMUNICATIONS 224, 144 (2018)
  • Popov Maxim N., Bochkarev Anton S., Razumovskiy Vsevolod I., Puschnig Peter, Spitaler Juergen
    Point defects at the Sigma 5(012)[100] grain boundary in TiN and the early stages of Cu diffusion: An ab initio study
    ACTA MATERIALIA 144, 496 (2018)
  • Rogl P. F., Podloucky R., Noel H., Giester G.
    Crystal structure of Th2B2C3 with unique mixed B-C structural units
    ACTA MATERIALIA 144, 484 (2018)
  • Fugger Delia M., Dorda Antonius, Schwarz Frauke, von Delft Jan, Arrigoni Enrico
    Nonequilibrium Kondo effect in a magnetic field: auxiliary master equation approach
    NEW JOURNAL OF PHYSICS 20, 013030 (2018)
  • Floss Isabella, Lemell Christoph, Wachter Georg, Smejkal Valerie, Sato Shunsuke A., Tong Xiao-Min, Yabana Kazuhiro, Burgdoerfer Joachim
    Ab initio multiscale simulation of high-order harmonic generation in solids
    PHYSICAL REVIEW A 97, 011401 (2018)
  • Skakalova Viera, Kotrusz Peter, Jergel Matej, Susi Toma, Mittelberger Andreas, Vretenar Viliam, SiffaloviC Peter, Kotakoski Jani, Meyer Jannik C., Hulman Martin
    Chemical Oxidation of Graphite: Evolution of the Structure and Properties
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 929 (2018)
  • Cervenka Rene, Lukacs Peter, Gawali Vaibhavkumar S., Ke Song, Koenig Xaver, Rubi Lena, Zarrabi Touran, Hilber Karlheinz, Sandtner Walter, Stary-Weinzinger Anna, Todt Hannes
    Distinct modulation of inactivation by a residue in the pore domain of voltage-gated Na+ channels: mechanistic insights from recent crystal structures
    SCIENTIFIC REPORTS 8, 631 (2018)
  • Rauer Clemens, Nogueira Juan J., Marquetand Philipp, Gonzalez Leticia
    Stepwise photosensitized thymine dimerization mediated by an exciton intermediate
    MONATSHEFTE FUR CHEMIE 149, 1 (2018)
  • Wan-Wendner Lin, Wan-Wendner Roman, Cusatis Gianluca
    Age-dependent size effect and fracture characteristics of ultra-high performance concrete
    CEMENT & CONCRETE COMPOSITES 85, 67 (2018)
  • Aliaksandr Hubin, Geir Storvik, Florian Frommlet
    A Novel Algorithmic Approach to Bayesian Logic Regression
    Bayesian Analysis
  • Müller Danny, Knoll Christian, Ruh Thomas, Artner Werner, Welch Jan M., Peterlik Herwig, Eitenberger Elisabeth, Friedbacher Gernot, Harasek Michael, Blaha Peter, Hradil Klaudia, Werner Andreas, Weinberger Peter
    Calcium Doping Facilitates Water Dissociation in Magnesium Oxide
    ADVANCED SUSTAINABLE SYSTEMS 2, 1700096 (2018)
  • Höfinger Siegfried, Ruh Thomas, Haunschmid Ernst
    Fast Approximate Evaluation of Parallel Overhead from a Minimal Set of Measured Execution Times
    PARALLEL PROCESSING LETTERS 28, 1850003 (2018)
  • F. Kraushofer, Z. Jakub, M. Bichler, J. Hulva, P. Drmota, M. Weinold, M. Schmid, M. Setvin, U. Diebold, P. Blaha, G. Parkinson:
    Atomic-Scale Structure of the Hematite ?-Fe2O3(1102) "R-Cut" Surface
    The Journal of Physical Chemistry C, 122 (2018), 1657 - 1669.
    VSC project: 70296
  • F. Tran, S. Ehsan, P. Blaha:
    Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
    Physical Review Materials, 2 (2018), 023802.
    VSC project: 70296
  • S. Ehsan, A. Tröster, F. Tran, P. Blaha:
    DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF3
    Physical Review Materials, 2 (2018), 093610.
    VSC project: 70296
  • F. Tran, P. Kovacs, L. Kalantari, G.K.H. Madsen, P. Blaha:
    Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids"
    Journal of Chemical Physics, 149 (2018), 144105.
    VSC projects: 70296, 71212

Search results 91 until 120 of 145