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.
 



855 entries found
with the tags:
  • 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)
  • Geiger Philipp, Dellago Christoph
    Identifying rare chaotic and regular trajectories in dynamical systems with Lyapunov weighted path sampling
    CHEMICAL PHYSICS 375, 309 (2010)
  • Schoell-Paschinger Elisabeth, Dellago Christoph
    Demixing of a binary symmetric mixture studied with transition path sampling
    JOURNAL OF CHEMICAL PHYSICS 133, 104505 (2010)
  • Mueller Frank, Huefner Stefan, Sachdev Hermann, Laskowski Robert, Blaha Peter, Schwarz Karlheinz
    Epitaxial growth of hexagonal boron nitride on Ag(111)
    PHYSICAL REVIEW B 82, 113406 (2010)
  • Szymczak Jaroslaw J., Mueller Thomas, Lischka Hans
    The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
    CHEMICAL PHYSICS 375, 110 (2010)
  • Barbatti Mario, Pittner Jiri, Pederzoli Marek, Werner Ute, Mitric Roland, Bonacic-Koutecky Vlasta, Lischka Hans
    Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
    CHEMICAL PHYSICS 375, 26 (2010)
  • Kabliman Evgeniya, Blaha Peter, Schwarz Karlheinz
    Ab initio study of stabilization of the misfit layer compound (PbS)(1.14)TaS2
    PHYSICAL REVIEW B 82, 125308 (2010)
  • Nachtigallova Dana, Barbatti Mario, Szymczak Jaroslaw J., Hobza Pavel, Lischka Hans
    The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution
    CHEMICAL PHYSICS LETTERS 497, 129 (2010)
  • Smrcok Lubomir, Tunega Daniel, Ramirez-Cuesta Anibal Javier, Scholtzova Eva
    The combined inelastic neutron scattering and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite
    PHYSICS AND CHEMISTRY OF MINERALS 37, 571 (2010)
  • Punkvang Auradee, Saparpakorn Patchreenart, Hannongbua Supa, Wolschann Peter, Berner Heinz, Pungpo Pornpan
    Insight into crucial inhibitor-enzyme interaction of arylamides as novel direct inhibitors of the enoyl ACP reductase (InhA) from Mycobacterium tuberculosis: computer-aided molecular design
    MONATSHEFTE FUR CHEMIE 141, 1029 (2010)

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