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.
 



44 entries found
  • Cooper Paige E, McClenaghan Conor, Chen Xingyu, Stary-Weinzinger Anna, Nichols Colin G
    Conserved functional consequences of disease-associated mutations in the slide-helix of Kir6.1 and Kir6.2 subunits of the ATP-sensitive potassium channel.
    The Journal of biological chemistry None, (2017)
  • Gardner Alison, Wu Wei, Thomson Steven, Zangerl-Plessl Eva-Maria, Stary-Weinzinger Anna, Sanguinetti Michael
    Molecular basis of altered hERG1 channel gating induced by ginsenoside Rg3.
    Molecular pharmacology None, (2017)
  • Mirzayev Rasim, Mustonen Kimmo, Monazam Mohammad R A, Mittelberger Andreas, Pennycook Timothy J, Mangler Clemens, Susi Toma, Kotakoski Jani, Meyer Jannik C
    Buckyball sandwiches.
    Science advances 3, e1700176 (2017)
  • Georgieva Ivelina, Aquino Adelia J A, Trendafilova Natasha, Lischka Hans
    High-level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral+ Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution.
    Photochemistry and photobiology None, (2017)
  • Bernsteiner Harald, Brundl Michael, Stary-Weinzinger Anna
    Dynamics of the EAG1 K
    Biochemical and biophysical research communications 484, 107 (2017)
  • Shabbir H., Hartmann M. A.
    Influence of reversible cross-link coordination on the mechanical behavior of a linear polymer chain
    NEW JOURNAL OF PHYSICS 19, 093024 (2017)
  • Alamdary Daryoush Nosraty, Kotakoski Jani, Susi Toma
    Structure and Energetics of Embedded Si Patterns in Graphene
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 254, 1700188 (2017)
  • Bianco Valentino, Pages-Gelabert Neus, Coluzza Ivan, Franzese Giancarlo
    How the stability of a folded protein depends on interfacial water properties and residue-residue interactions
    JOURNAL OF MOLECULAR LIQUIDS 245, 129 (2017)
  • Nieman Reed, Aquino Adelia J. A., Hardcastle Trevor P., Kotakoski Jani, Susi Toma, Lischka Hans
    Structure and electronic states of a graphene double vacancy with an embedded Si dopant
    JOURNAL OF CHEMICAL PHYSICS 147, 194702 (2017)
  • Moritz Clemens, Troester Andreas, Dellago Christoph
    Interplay of fast and slow dynamics in rare transition pathways: The disk-to-slab transition in the 2d Ising model
    JOURNAL OF CHEMICAL PHYSICS 147, 152714 (2017)
  • Bokdam Menno, Lahnsteiner Jonathan, Ramberger Benjamin, Schaefer Tobias, Kresse Georg
    Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites
    PHYSICAL REVIEW LETTERS 119, 145501 (2017)
  • Torres-Dias Abraao C., Cerqueira Tiago F. T., Cui Wenwen, Marques Miguel A. L., Botti Silvana, Machon Denis, Hartmann Markus A., Sun Yiwei, Dunstan David J., San-Miguel Alfonso
    From mesoscale to nanoscale mechanics in single-wall carbon nanotubes
    CARBON 123, 145 (2017)
  • Powell Andrew D., Dattani Nikesh S., Spada Rene F. K., Machado Francisco B. C., Lischka Hans, Dawes Richard
    Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI
    JOURNAL OF CHEMICAL PHYSICS 147, 094306 (2017)
  • Rab Ch., Elbakyan V., Vorobyov E., Guedel M., Dionatos O., Audard M., Kamp I., Thi W. -F., Woitke P., Postel A.
    The chemistry of episodic accretion in embedded objects 2D radiation thermo-chemical models of the post-burst phase
    ASTRONOMY & ASTROPHYSICS 604, A15 (2017)
  • Scardamaglia Mattia, Susi Toma, Struzzi Claudia, Snyders Rony, Di Santo Giovanni, Petaccia Luca, Bittencourt Carla
    Spectroscopic observation of oxygen dissociation on nitrogen-doped graphene
    SCIENTIFIC REPORTS 7, 7960 (2017)
  • Bianchi Emanuela, Capone Barbara, Coluzza Ivan, Rovigatti Lorenzo, van Oostrum Peter D. J.
    Limiting the valence: advancements and new perspectives on patchy colloids, soft functionalized nanoparticles and biomolecules
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19847 (2017)
  • Rab Ch., Guedel M., Padovani M., Kamp I., Thi W. -F., Woitke P., Aresu G.
    Stellar energetic particle ionization in protoplanetary disks around T Tauri stars
    ASTRONOMY & ASTROPHYSICS 603, A96 (2017)
  • Pinheiro Max Jr., Ferrao Luiz F. A., Bettanin Fernanda, Aquino Adelia J. A., Machado Francisco B. C., Lischka Hans
    How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19225 (2017)
  • Nogueira Juan J., Plasser Felix, Gonzalez Leticia
    Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis
    CHEMICAL SCIENCE 8, 5682 (2017)
  • Knapp I., Budinska B., Milosavljevic D., Heinrich P., Khmelevskyi S., Moser R., Podloucky R., Prenninger P., Bauer E.
    Impurity band effects on transport and thermoelectric properties of Fe2-xNixVAl
    PHYSICAL REVIEW B 96, 045204 (2017)
  • Cardelli Chiara, Bianco Valentino, Rovigatti Lorenzo, Nerattini Francesca, Tubiana Luca, Dellago Christoph, Coluzza Ivan
    The role of directional interactions in the designability of generalized heteropolymers
    SCIENTIFIC REPORTS 7, 4986 (2017)
  • Balao Francisco, Trucchi Emiliano, Wolfe Thomas M., Hao Bao-Hai, Lorenzo Maria Teresa, Baar Juliane, Sedman Laura, Kosiol Carolin, Amman Fabian, Chase Mark W., Hedren Mikael, Paun Ovidiu
    Adaptive sequence evolution is driven by biotic stress in a pair of orchid species (Dactylorhiza) with distinct ecological optima
    MOLECULAR ECOLOGY 26, 3649 (2017)
  • Susi Toma, Skakalova Viera, Mittelberger Andreas, Kotrusz Peter, Hulman Martin, Pennycook Timothy J., Mangler Clemens, Kotakoski Jani, Meyer Jannik C.
    Computational insights and the observation of SiC nanograin assembly: towards 2D silicon carbide
    SCIENTIFIC REPORTS 7, 4399 (2017)
  • Bianco Valentino, Franzese Giancarlo, Dellago Christoph, Coluzza Ivan
    Role of Water in the Selection of Stable Proteins at Ambient and Extreme Thermodynamic Conditions
    PHYSICAL REVIEW X 7, 021047 (2017)
  • Das Anita, Mueller Thomas, Plasser Felix, Krisiloff David B., Carter Emily A., Lischka Hans
    Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 2612 (2017)
  • Wirnsberger Peter, Fijan Domagoj, Lightwood Roger A., Saric Andela, Dellago Christoph, Frenkel Daan
    Numerical evidence for thermally induced monopoles
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 114, 4911 (2017)
  • Sega Marcello, Dellago Christoph
    Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models
    JOURNAL OF PHYSICAL CHEMISTRY B 121, 3798 (2017)
  • Moldaschl Michael, Prikopa Karl E., Gansterer Wilfried N.
    Fault tolerant communication-optimal 2.5D matrix multiplication
    JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING 104, 179 (2017)
  • Mewes Stefanie A., Plasser Felix, Dreuw Andreas
    Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8, 1205 (2017)
  • Susi Toma, Hardcastle Trevor P., Hofsaess Hans, Mittelberger Andreas, Pennycook Timothy J., Mangler Clemens, Drummond-Brydson Rik, Scott Andrew J., Meyer Jannik C., Kotakoski Jani
    Single-atom spectroscopy of phosphorus dopants implanted into graphene
    2D MATERIALS 4, 021013 (2017)

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