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.
 



460 entries found
with the tags: Universität Wien x
  • Mai Sebastian, Gattuso Hugo, Monari Antonio, Gonzalez Leticia
    Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems
    FRONTIERS IN CHEMISTRY 6, 495 (2018)
  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Nonadiabatic dynamics: The SHARC approach
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 8, e1370 (2018)
  • Qin Lin, Redermeier Alice, Dellago Christoph, Kozeschnik Ernst, Karner Carina
    Rigid-lattice Monte Carlo study of nucleation kinetics in dilute bcc Fe-Cu alloys using statistical sampling techniques
    ACTA MATERIALIA 159, 429 (2018)
  • Schnappinger Thomas, Marazzi Marco, Ma Sebastian, Monari Antonio, Gonzalez Leticia, de Vivie-Riedle Regina
    Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 4530 (2018)
  • Innerbichler Max, Menzl Georg, Dellago Christoph
    State-dependent diffusion coefficients and free energies for nucleation processes from Bayesian trajectory analysis
    MOLECULAR PHYSICS 116, 2987 (2018)
  • Nogueira Juan J., Rassbach Sven, Ochsenfeld Christian, Gonzalez Leticia
    Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 4298 (2018)
  • Mair Alexander, Tung Clarion, Cacciuto Angelo, Coluzza Ivan
    Translocation of a globular polymer through a hairy pore
    JOURNAL OF MOLECULAR LIQUIDS 265, 603 (2018)
  • Tripathi Mukesh, Mittelberger Andreas, Pike Nicholas A., Mangler Clemens, Meyer Jannik C., Verstraete Matthieu J., Kotakoski Jani, Susi Toma
    Electron-Beam Manipulation of Silicon Dopants in Graphene
    NANO LETTERS 18, 5319 (2018)
  • Exl Lukas
    A magnetostatic energy formula arising from the L-2-orthogonal decomposition of the stray field
    JOURNAL OF MATHEMATICAL ANALYSIS AND APPLICATIONS 467, 230 (2018)
  • Burian Max, Karner Carina, Yarema Maksym, Heiss Wolfgang, Amenitsch Heinz, Dellago Christoph, Lechner Rainer T.
    A Shape-Induced Orientation Phase within 3D Nanocrystal Solids
    ADVANCED MATERIALS 30, 1802078 (2018)
  • Tubiana Luca, Jurasek Miroslav, Coluzza Ivan
    Implementing efficient concerted rotations using Mathematica and C code
    EUROPEAN PHYSICAL JOURNAL E 41, 87 (2018)
  • Susi Toma, Scardamaglia Mattia, Mustonen Kimmo, Tripathi Mukesh, Mittelberger Andreas, Al-Hada Mohamed, Amati Matteo, Sezen Hikmet, Zeller Patrick, Larsen Ask H., Mangler Clemens, Meyer Jannik C., Gregoratti Luca, Bittencourt Carla, Kotakoski Jani
    Intrinsic core level photoemission of suspended monolayer graphene
    PHYSICAL REVIEW MATERIALS 2, 074005 (2018)
  • Lahnsteiner Jonathan, Kresse Georg, Heinen Jurn, Bokdam Menno
    Finite-temperature structure of the MAPbI(3) perovskite: Comparing density functional approximations and force fields to experiment
    PHYSICAL REVIEW MATERIALS 2, 073604 (2018)
  • Boehm Alexander, Meusemann Karen, Misof Bernhard, Pass Guenther
    Hypothesis on monochromatic vision in scorpionflies questioned by new transcriptomic data
    SCIENTIFIC REPORTS 8, 9872 (2018)
  • Zobel J. Patrick, Heindl Moritz, Nogueira Juan J., Gonzalez Leticia
    Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 3205 (2018)
  • Singraber Andreas, Morawietz Tobias, Behler Joerg, Dellago Christoph
    Density anomaly of water at negative pressures from first principles
    JOURNAL OF PHYSICS-CONDENSED MATTER 30, 254005 (2018)
  • Wirnsberger P., Dellago C., Frenkel D., Reinhardt A.
    Theoretical Prediction of Thermal Polarization
    PHYSICAL REVIEW LETTERS 120, 226001 (2018)
  • Tripathi Mukesh, Markevich Alexander, Boettger Roman, Facsko Stefan, Besley Elena, Kotakoski Jani, Susi Toma
    Implanting Germanium into Graphene
    ACS NANO 12, 4641 (2018)
  • Nogueira Juan J., Gonzalez Leticia
    Computational Photophysics in the Presence of an Environment
    ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 69 69, 473 (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)
  • 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)
  • 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)
  • Zobel J. Patrick, Nogueira Juan J., Gonzalez Leticia
    Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene
    CHEMISTRY-A EUROPEAN JOURNAL 24, 5379 (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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)

Search results 31 until 60 of 460