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.
 

1217 entries found
with the tags:
  • Wirnsberger P., Dellago C., Frenkel D., Reinhardt A.
    Theoretical Prediction of Thermal Polarization
    PHYSICAL REVIEW LETTERS 120, 226001 (2018)
  • Nedjalkov Mihail, Ellinghaus Paul, Weinbub Josef, Sadi Toufik, Asenov Asen, Dimov Ivan, Selberherr Siegfried
    Stochastic analysis of surface roughness models in quantum wires
    COMPUTER PHYSICS COMMUNICATIONS 228, 30 (2018)
  • Tripathi Mukesh, Markevich Alexander, Boettger Roman, Facsko Stefan, Besley Elena, Kotakoski Jani, Susi Toma
    Implanting Germanium into Graphene
    ACS NANO 12, 4641 (2018)
  • Ahmadi Somayeh, Roccon Alessio, Zonta Francesco, Soldati Alfredo
    Turbulent Drag Reduction by a Near Wall Surface Tension Active Interface
    FLOW TURBULENCE AND COMBUSTION 100, 979 (2018)
  • Nogueira Juan J., Gonzalez Leticia
    Computational Photophysics in the Presence of an Environment
    ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 69 69, 473 (2018)
  • Gruber Thomas, Liao Ke, Tsatsoulis Theodoros, Hummel Felix, Grueneis Andreas
    Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
    PHYSICAL REVIEW X 8, 021043 (2018)
  • Steiner S., Michor H., Sologub O., Hinterleitner B., Hoefenstock F., Waas M., Bauer E., Stoeger B., Babizhetskyy V., Levytskyy V., Kotur B.
    Single-crystal study of the charge density wave metal LuNiC2
    PHYSICAL REVIEW B 97, 205115 (2018)
  • Perthold Jan Walther, Oostenbrink Chris
    Accelerated Enveloping Distribution Sampling: Enabling Sampling of Multiple End States while Preserving Local Energy Minima
    JOURNAL OF PHYSICAL CHEMISTRY B 122, 5030 (2018)
  • Lode Axel U. J., Diorico Fritz S., Wu RuGway, Molignini Paolo, Papariello Luca, Lin Rui, Leveque Camille, Exl Lukas, Tsatsos Marios C., Chitra R., Mauser Norbert J.
    Many-body physics in two-component Bose-Einstein condensates in a cavity: fragmented superradiance and polarization
    NEW JOURNAL OF PHYSICS 20, 055006 (2018)
  • Halwidl Daniel, Mayr-Schmolzer Wernfried, Setvin Martin, Fobes David, Peng Jin, Mao Zhiqiang, Schmid Michael, Mittendorfer Florian, Redinger Josef, Diebold Ulrike
    A full monolayer of superoxide: oxygen activation on the unmodified Ca3Ru2O7(001) surface
    JOURNAL OF MATERIALS CHEMISTRY A 6, 5703 (2018)
  • Maryasin Boris, Kaldre Dainis, Galaverna Renan, Klose Immo, Ruider Stefan, Drescher Martina, Kaehlig Hanspeter, Gonzalez Leticia, Eberlin Marcos N., Jurberg Igor D., Maulide Nuno
    Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a meta-selective rearrangement
    CHEMICAL SCIENCE 9, 4124 (2018)
  • Scholtzova Eva, Jankovic L'ubos, Tunega Daniel
    Stability of Tetrabutylphosphonium Beidellite Organoclay
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 8380 (2018)
  • 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)

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