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.
 



69 entries found
  • Meyer Ralf, Hauser Andreas W
    Geometry optimization using Gaussian process regression in internal coordinate systems.
    The Journal of chemical physics 152, 084112 (2020)
  • Erker Simon, Hofmann Oliver T
    Fractional and Integer Charge Transfer at Semiconductor/Organic Interfaces: The Role of Hybridization and Metallicity.
    The journal of physical chemistry letters 10, 848 (2019)
  • Meyer Ralf, Schmuck Klemens S., Hauser Andreas W.
    Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15, 6513 (2019)
  • Kamencek Tomas, Bedoya-Martinez Natalia, Zojer Egbert
    Understanding phonon properties in isoreticular metal-organic frameworks from first principles
    PHYSICAL REVIEW MATERIALS 3, 116003 (2019)
  • Sauter Eric, Nascimbeni Giulia, Trefz Daniel, Ludwigs Sabine, Zojer Egbert, von Wrochem Florian, Zharnikov Michael
    A dithiocarbamate anchoring group as a flexible platform for interface engineering
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21, 22511 (2019)
  • Winkler Christian, Jeindl Andreas, Mayer Florian, Hofmann Oliver T., Tonner Ralf, Zojer Egbert
    Understanding the Correlation between Electronic Coupling and Energetic Stability of Molecular Crystal Polymorphs: The Instructive Case of Quinacridone
    CHEMISTRY OF MATERIALS 31, 7054 (2019)
  • Wruss Elisabeth, Prokopiou Georgia, Kronik Leeor, Zojer Egbert, Hofmann Oliver T., Egger David A.
    Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver
    PHYSICAL REVIEW MATERIALS 3, 086002 (2019)
  • Schnedlitz Martin, Fernandez-Perea Ricardo, Knez Daniel, Lasserus Maximilian, Schiffmann Alexander, Hofer Ferdinand, Hauser Andreas W., Pilar de Lara-Castells Maria, Ernst Wolfgang E.
    Effects of the Core Location on the Structural Stability of Ni-Au Core-Shell Nanoparticles
    JOURNAL OF PHYSICAL CHEMISTRY C 123, 20037 (2019)
  • Zojer Egbert, Taucher Thomas C., Hofmann Oliver T.
    The Impact of Dipolar Layers on the Electronic Properties of Organic/Inorganic Hybrid Interfaces
    ADVANCED MATERIALS INTERFACES 6, 1900581 (2019)
  • Ishiwari Fumitaka, Nascimbeni Giulia, Sauter Eric, Tago Hiromu, Shoji Yoshiaki, Fujii Shintaro, Kiguchi Manabu, Tada Tomofumi, Zharnikov Michael, Zojer Egbert, Fukushima Takanori
    Triptycene Tripods for the Formation of Highly Uniform and Densely Packed Self-Assembled Monolayers with Controlled Molecular Orientation
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 141, 5995 (2019)
  • Sorantin Max E., Fugger Delia M., Dorda Antonius, von der Linden Wolfgang, Arrigoni Enrico
    Auxiliary master equation approach within stochastic wave functions: Application to the interacting resonant level model
    PHYSICAL REVIEW E 99, 043303 (2019)
  • Lasserus Maximilian, Schnedlitz Martin, Messner Roman, Lackner Florian, Ernst Wolfgang E., Hauser Andreas W.
    Vanadium(V) oxide clusters synthesized by sublimation from bulk under fully inert conditions
    CHEMICAL SCIENCE 10, 3473 (2019)
  • Chen Meng-Ting, Hofmann Oliver T., Gerlach Alexander, Broeker Benjamin, Buerker Christoph, Niederhausen Jens, Hosokai Takuya, Zegenhagen Joerg, Vollmer Antje, Riegel Ralph, Muellen Klaus, Schreiber Frank, Salzmann Ingo, Koch Norbert, Zojer Egbert, Duhm St
    Energy-level alignment at strongly coupled organic-metal interfaces
    JOURNAL OF PHYSICS-CONDENSED MATTER 31, 194002 (2019)
  • Sorantin Max E., von der Linden Wolfgang, Lucrezi Roman, Arrigoni Enrico
    Nonequilibrium Green's functions and their relation to the negative differential conductance in the interacting resonant level model
    PHYSICAL REVIEW B 99, 075139 (2019)
  • Winkler Christian, Harivyasi Shashank S., Zojer Egbert
    Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design
    2D MATERIALS 5, 035019 (2018)
  • Gaertner Michael, Sauter Eric, Nascimbeni Giulia, Petritz Andreas, Wiesner Adrian, Kind Martin, Abu-Husein Tarek, Bolte Michael, Stadlober Barbara, Zojer Egbert, Terfort Andreas, Zharnikov Michael
    Understanding the Properties of Tailor-Made Self-Assembled Monolayers with Embedded Dipole Moments for Interface Engineering
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 28757 (2018)
  • Gerbert David, Hofmann Oliver T., Tegeder Petra
    Formation of Occupied and Unoccupied Hybrid Bands at Interfaces between Metals and Organic Donors/Acceptors
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 27554 (2018)
  • Triebl Robert, Kraberger Gernot J., Mravlje Jernej, Aichhorn Markus
    Spin-orbit coupling and correlations in three-orbital systems
    PHYSICAL REVIEW B 98, 205128 (2018)
  • Petritz Andreas, Krammer Markus, Sauter Eric, Gaertner Michael, Nascimbeni Giulia, Schrode Benedikt, Fian Alexander, Gold Herbert, Cojocaru Andreea, Karner-Petritz Esther, Resel Roland, Terfort Andreas, Zojer Egbert, Zharnikov Michael, Zojer Karin, Stadlo
    Embedded Dipole Self-Assembled Monolayers for Contact Resistance Tuning in p-Type and n-Type Organic Thin Film Transistors and Flexible Electronic Circuits
    ADVANCED FUNCTIONAL MATERIALS 28, 1804462 (2018)
  • Salzillo Tommaso, Giunchi Andrea, Masino Matteo, Bedoya-Martinez Natalia, Della Valle Raffaele G., Brillante Aldo, Girlando Alberto, Venuti Elisabetta
    An Alternative Strategy to Polymorph Recognition at Work: The Emblematic Case of Coronene
    CRYSTAL GROWTH & DESIGN 18, 4869 (2018)
  • Salzillo T., d'Agostino S., Rivalta A., Giunchi A., Brillante A., Della Valle R. G., Bedoya-Martinez N., Zojer E., Grepioni F., Venuti E.
    Structural, Spectroscopic, and Computational Characterization of the Concomitant Polymorphs of the Natural Semiconductor Indigo
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 18422 (2018)
  • Bedoya-Martinez Natalia, Giunchi Andrea, Salzillo Tommaso, Venuti Elisabetta, Della Valle Raffaele Guido, Zojer Egbert
    Toward a Reliable Description of the Lattice Vibrations in Organic Molecular Crystals: The Impact of van der Waals Interactions
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 4380 (2018)
  • Titvinidze Irakli, Sorantin Max E., Dorda Antonius, von der Linden Wolfgang, Arrigoni Enrico
    Charge redistribution in correlated heterostuctures within nonequilibrium real-space dynamical mean-field theory
    PHYSICAL REVIEW B 98, 035146 (2018)
  • Wruss Elisabeth, Zojer Egbert, Hofmann Oliver T.
    Distinguishing between Charge-Transfer Mechanisms at Organic/Inorganic Interfaces Employing Hybrid Functionals
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 14640 (2018)
  • Harivyasi Shashank S., Hofmann Oliver T., Ilyas Nahid, Monti Oliver L. A., Zojer Egbert
    van der Waals Interaction Activated Strong Electronic Coupling at the Interface between Chloro Boron-Subphthalocyanine and Cu(111)
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 14621 (2018)
  • Simbrunner Josef, Simbrunner Clemens, Schrode Benedikt, Roethel Christian, Bedoya-Martinez Natalia, Salzmann Ingo, Resel Roland
    Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 74, 373 (2018)
  • Burian Max, Rigodanza Francesco, Demitri Nicola, Dordevic Luka, Marchesan Silvia, Steinhartova Tereza, Letofsky-Papst Ilse, Khalakhan Ivan, Mourad Eleonore, Freunberger Stefan A., Amenitsch Heinz, Prato Maurizio, Syrgiannis Zois
    Inter-Backbone Charge Transfer as Prerequisite for Long-Range Conductivity in Perylene Bisimide Hydrogels
    ACS NANO 12, 5800 (2018)
  • Zojer Egbert
    Electrostatic vs. quantum-mechanical coupling in self-assembled monolayers and its impact on ballistic transport through self-assembled monolayers
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, (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)
  • 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)

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