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.
 



834 entries found
with the tags:
  • Nagele S., Pazourek R., Feist J., Doblhoff-Dier K., Lemell C., Tokesi K., Burgdoerfer J.
    Time-resolved photoemission by attosecond streaking: extraction of time information
    JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 44, 081001 (2011)
  • Bulyha Alena, Heitzinger Clemens
    An algorithm for three-dimensional Monte-Carlo simulation of charge distribution at biofunctionalized surfaces
    NANOSCALE 3, 1608 (2011)
  • Aquino Adelia J. A., Tunega Daniel, Schaumann Gabriele E., Haberhauer Georg, Gerzabek Martin H., Lischka Hans
    The Functionality of Cation Bridges for Binding Polar Groups in Soil Aggregates
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111, 1531 (2011)
  • Aquino Adelia J. A., Nachtigallova Dana, Hobza Pavel, Truhlar Donald G., Haettig Christof, Lischka Hans
    The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark Study
    JOURNAL OF COMPUTATIONAL CHEMISTRY 32, 1217 (2011)
  • Rotter Stefan, Ambichl Philipp, Libisch Florian
    Generating Particlelike Scattering States in Wave Transport
    PHYSICAL REVIEW LETTERS 106, 120602 (2011)
  • Heitzinger Clemens, Ringhofer Christian
    A TRANSPORT EQUATION FOR CONFINED STRUCTURES DERIVED FROM THE BOLTZMANN EQUATION
    COMMUNICATIONS IN MATHEMATICAL SCIENCES 9, 829 (2011)
  • Zeiringer I., Chen MingXing, Bednar I., Royanian E., Bauer E., Podloucky R., Grytsiv A., Rogl P., Effenberger H.
    Phase equilibria, crystal chemistry, electronic structure and physical properties of Ag-Ba-Ge clathrates
    ACTA MATERIALIA 59, 2368 (2011)
  • Pirvu B., Verstraete F., Vidal G.
    Exploiting translational invariance in matrix product state simulations of spin chains with periodic boundary conditions
    PHYSICAL REVIEW B 83, 125104 (2011)
  • Barbatti Mario, Aquino Adelia J. A., Szymczak Jaroslaw J., Nachtigallova Dana, Lischka Hans
    Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13, 6145 (2011)
  • Jungblut Swetlana, Dellago Christoph
    Crystallization of a binary Lennard-Jones mixture
    JOURNAL OF CHEMICAL PHYSICS 134, 104501 (2011)
  • Hsu Han, Blaha Peter, Cococcioni Matteo, Wentzcovitch Renata M.
    Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO3 Perovskite
    PHYSICAL REVIEW LETTERS 106, 118501 (2011)
  • Avram Speranta, Duda-Seiman Daniel, Borcan Florin, Wolschann Peter
    QSAR-CoMSIA applied to antipsychotic drugs with their dopamine D-2 and serotonine 5HT(2A) membrane receptors
    JOURNAL OF THE SERBIAN CHEMICAL SOCIETY 76, 263 (2011)
  • Szalay Peter G., Aquino Adelia J. A., Barbatti Mario, Lischka Hans
    Theoretical study of the excitation spectrum of azomethane
    CHEMICAL PHYSICS 380, 9 (2011)
  • Wallerberger Markus, Igenbergs Katharina, Schweinzer Josef, Aumayr Friedrich
    Fast computation of close-coupling exchange integrals using polynomials in a tree representation
    COMPUTER PHYSICS COMMUNICATIONS 182, 775 (2011)
  • Decha Panita, Intharathep Pathumwadee, Udommaneethanakit Thanyarat, Sompornpisut Pornthep, Hannongbua Supot, Wolschann Peter, Parasuk Vudhichai
    Theoretical studies on the molecular basis of HIV-1RT/NNRTIs interactions
    JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY 26, 29 (2011)
  • Plasser Felix, Lischka Hans
    Semiclassical dynamics simulations of charge transport in stacked pi-systems
    JOURNAL OF CHEMICAL PHYSICS 134, 034309 (2011)
  • Kitisripanya Nareerat, Saparpakorn Pachareenart, Wolschann Peter, Hannongbua Supa
    Binding of huperzine A and galanthamine to acetylcholinesterase, based on ONIOM method
    NANOMEDICINE-NANOTECHNOLOGY BIOLOGY AND MEDICINE 7, 60 (2011)
  • Klepsch Sabine, Aquino Adelia J. A., Haas Ursula, Tunega Daniel, Haberhauer Georg, Gerzabek Martin H., Lischka Hans
    Sorption of Selected Aromatic Substances-Application of Kinetic Concepts and Quantum Mechanical Modeling
    WATER AIR AND SOIL POLLUTION 215, 449 (2011)
  • Franchini C., Chen Xing-Qiu, Podloucky R.
    Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study
    JOURNAL OF PHYSICS-CONDENSED MATTER 23, 045004 (2011)
  • Barbatti Mario, Szymczak Jaroslaw J., Aquino Adelia J. A., Nachtigallova Dana, Lischka Hans
    The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study
    JOURNAL OF CHEMICAL PHYSICS 134, 014304 (2011)
  • Windbacher Thomas, Sverdlov Viktor, Selberherr Siegfried, Heitzinger Clemens, Mauser Norbert, Ringhofer Christian
    Simulation of Field-Effect Biosensors (BioFETs) for Biotin-Streptavidin Complexes
    AIP Conference Proceedings 1199, (2010)
  • Wissgott P., Toschi A., Usui H., Kuroki K., Held K.
    Enhancement of the NaxCoO2 thermopower due to electronic correlations
    PHYSICAL REVIEW B 82, 201106 (2010)
  • Barbatti Mario, Aquino Adelia J. A., Szymczak Jaroslaw J., Nachtigallova Dana, Hobza Pavel, Lischka Hans
    Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107, 21453 (2010)
  • Koefinger Juergen, Dellago Christoph
    Single-file water as a one-dimensional Ising model
    NEW JOURNAL OF PHYSICS 12, 093044 (2010)
  • Ruckenbauer Matthias, Barbatti Mario, Sellner Bernhard, Muller Thomas, Lischka Hans
    Azomethane: Nonadiabatic Photodynamical Simulations in Solution
    JOURNAL OF PHYSICAL CHEMISTRY A 114, 12585 (2010)
  • Koefinger Juergen, Dellago Christoph
    Microscopic properties of nanopore water from its time-dependent dielectric response
    PHYSICAL REVIEW B 82, 205416 (2010)
  • Heitzinger Clemens, Liu Yang, Mauser Norbert J., Ringhofer Christian, Dutton Robert W.
    Calculation of Fluctuations in Boundary Layers of Nanowire Field-Effect Biosensors
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 7, 2574 (2010)
  • Murg V., Verstraete F., Legeza Oe., Noack R. M.
    Simulating strongly correlated quantum systems with tree tensor networks
    PHYSICAL REVIEW B 82, 205105 (2010)
  • Laskowski Robert, Blaha Peter
    Understanding the L-2,L-3 x-ray absorption spectra of early 3d transition elements
    PHYSICAL REVIEW B 82, 205104 (2010)
  • Borrero Ernesto E., Dellago Christoph
    Overcoming barriers in trajectory space: Mechanism and kinetics of rare events via Wang-Landau enhanced transition path sampling
    JOURNAL OF CHEMICAL PHYSICS 133, 134112 (2010)

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