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.
 



1156 entries found
with the tags:
  • Knoll Christian, Mueller Danny, Seifried Marco, Giester Gerald, Welch Jan M., Artner Werner, Hradil Klaudia, Reissner Michael, Weinberger Peter
    Cooperativity in spin crossover materials as ligand's responsibility - investigations of the Fe(II)-1,3-bis((1H-tetrazol-1-yl) methyl) bicyclo [1.1.1] pentane system
    DALTON TRANSACTIONS 47, 5553 (2018)
  • Svatunek Dennis, Denk Christoph, Mikula Hannes
    A computational model to predict the Diels-Alder reactivity of aryl/alkyl-substituted tetrazines
    MONATSHEFTE FUR CHEMIE 149, 833 (2018)
  • Scherbela Michael, Hoermann Lukas, Jeindl Andreas, Obersteiner Veronika, Hofmann Oliver T.
    Charting the energy landscape of metal/organic interfaces via machine learning
    PHYSICAL REVIEW MATERIALS 2, 043803 (2018)
  • Mai Sebastian, Plasser Felix, Dorn Johann, Fumanal Maria, Daniel Chantal, Gonzalez Leticia
    Quantitative wave function analysis for excited states of transition metal complexes
    COORDINATION CHEMISTRY REVIEWS 361, 74 (2018)
  • Tomczak Jan M.
    Thermoelectricity in correlated narrow-gap semiconductors
    JOURNAL OF PHYSICS-CONDENSED MATTER 30, 183001 (2018)
  • Zobel J. Patrick, Nogueira Juan J., Gonzalez Leticia
    Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene
    CHEMISTRY-A EUROPEAN JOURNAL 24, 5379 (2018)
  • Hunter Therese, Bonetta Rosalin, Sacco Anthony, Vella Marita, Sultana Paul-Michael, Trinh Chi H., Fadia Hava B. R., Borowski Tomasz, Garcia-Fandino Rebeca, Stockner Thomas, Hunter Gary J.
    A Single Mutation is Sufficient to Modify the Metal Selectivity and Specificity of a Eukaryotic Manganese Superoxide Dismutase to Encompass Iron
    CHEMISTRY-A EUROPEAN JOURNAL 24, 5303 (2018)
  • Mueller Danny, Knoll Christian, Seifried Marco, Welch Jan M., Giester Gerald, Reissner Michael, Weinberger Peter
    Halogenated Alkyltetrazoles for the Rational Design of Fe-II Spin-Crossover Materials: Fine-Tuning of the Ligand Size
    CHEMISTRY-A EUROPEAN JOURNAL 24, 5271 (2018)
  • Krewald Vera, Gonzalez Leticia
    A Valence-Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure
    CHEMISTRY-A EUROPEAN JOURNAL 24, 5112 (2018)
  • Geffroy D., Hariki A., Kunes J.
    Excitonic magnet in external field: Complex order parameter and spin currents
    PHYSICAL REVIEW B 97, 155114 (2018)
  • Klein Thomas, Holec David, Clemens Helmut, Mayer Svea
    Pathways of phase transformation in beta-phase-stabilized sigma/gamma-TiAl alloys subjected to two-step heat treatments
    SCRIPTA MATERIALIA 149, 70 (2018)
  • 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)
  • Dolgonos Grygoriy A., Loboda Oleksandr A., Boese A. Daniel
    Development of Embedded and Performance of Density Functional Methods for Molecular Crystals
    JOURNAL OF PHYSICAL CHEMISTRY A 122, 708 (2018)

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