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.
 



464 entries found
  • 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)
  • Rogl P. F., Podloucky R., Noel H., Giester G.
    Crystal structure of Th2B2C3 with unique mixed B-C structural units
    ACTA MATERIALIA 144, 484 (2018)
  • Skakalova Viera, Kotrusz Peter, Jergel Matej, Susi Toma, Mittelberger Andreas, Vretenar Viliam, SiffaloviC Peter, Kotakoski Jani, Meyer Jannik C., Hulman Martin
    Chemical Oxidation of Graphite: Evolution of the Structure and Properties
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 929 (2018)
  • Cervenka Rene, Lukacs Peter, Gawali Vaibhavkumar S., Ke Song, Koenig Xaver, Rubi Lena, Zarrabi Touran, Hilber Karlheinz, Sandtner Walter, Stary-Weinzinger Anna, Todt Hannes
    Distinct modulation of inactivation by a residue in the pore domain of voltage-gated Na+ channels: mechanistic insights from recent crystal structures
    SCIENTIFIC REPORTS 8, 631 (2018)
  • Rauer Clemens, Nogueira Juan J., Marquetand Philipp, Gonzalez Leticia
    Stepwise photosensitized thymine dimerization mediated by an exciton intermediate
    MONATSHEFTE FUR CHEMIE 149, 1 (2018)
  • Faulhuber Markus
    A short note on the frame set of odd functions
    Cambridge University Press
  • Emanuele Locatelli, Lorenzo Rovigatti
    An Accurate Estimate of the Free Energy and Phase Diagram of All-DNA Bulk Fluids
    MDPI
  • Gualdani R, Cavalluzzi MM, Tadini-Buoninsegni F, Convertino M, Gailly P, Stary-Weinzinger A, Lentini G.
    Molecular Insights into hERG Potassium Channel Blockade by Lubeluzole.
    Cell Physiol Biochem.
  • 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)

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