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.
 



58 entries found
  • Machado Francisco B. C., Aquino Adelia J. A., Lischka Hans
    The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model
    CHEMPHYSCHEM 15, 3334 (2014)
    VSC projects: 70151, 70376
  • Setvin Martin, Franchini Cesare, Hao Xianfeng, Schmid Michael, Janotti Anderson, Kaltak Merzuk, Van de Walle Chris G., Kresse Georg, Diebold Ulrike
    Direct View at Excess Electrons in TiO2 Rutile and Anatase
    PHYSICAL REVIEW LETTERS 113, 086402 (2014)
  • Gonzalez Miguel A, Menzl Georg, Aragones Juan L, Geiger Philipp, Caupin Frederic, Abascal Jose L F, Dellago Christoph, Valeriani Chantal
    Detecting vapour bubbles in simulations of metastable water.
    The Journal of chemical physics 141, 18C511 (2014)
  • Borges Itamar Jr., Aquino Adelia J. A., Lischka Hans
    A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene
    JOURNAL OF PHYSICAL CHEMISTRY A 118, 12011 (2014)
  • Nutho Bodee, Khuntawee Wasinee, Rungnim Chompoonut, Pongsawasdi Piamsook, Wolschann Peter, Karpfen Alfred, Kungwan Nawee, Rungrotmongkol Thanyada
    Binding mode and free energy prediction of fisetin/beta-cyclodextrin inclusion complexes
    BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY 10, 2789 (2014)
  • Kiss Peter T., Sega Marcello, Baranyai Andras
    Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10, 5513 (2014)
  • Linder Tobias, Saxena Priyanka, Timin Eugen, Hering Steffen, Stary-Weinzinger Anna
    Structural Insights into Trapping and Dissociation of Small Molecules in K+ Channels
    JOURNAL OF CHEMICAL INFORMATION AND MODELING 54, 3218 (2014)
  • Narros Arturo, Likos Christos N., Moreno Angel J., Capone Barbara
    Multi-blob coarse graining for ring polymer solutions
    SOFT MATTER 10, 9601 (2014)
  • Richter Martin, Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16, 24423 (2014)
  • Leitold Christian, Dellago Christoph
    Folding mechanism of a polymer chain with short-range attractions
    JOURNAL OF CHEMICAL PHYSICS 141, 134901 (2014)
  • Abert Claas, Hrkac Gino, Page Marcus, Praetorius Dirk, Ruggeri Michele, Suess Dieter
    Spin-polarized transport in ferromagnetic multilayers: An unconditionally convergent FEM integrator
    COMPUTERS & MATHEMATICS WITH APPLICATIONS 68, 639 (2014)
  • Bruckner F., Suess D., Feischl M., Fuehrer T., Goldenits P., Page M., Praetorius D., Ruggeri M.
    Multiscale modeling in micromagnetics: Existence of solutions and numerical integration
    MATHEMATICAL MODELS & METHODS IN APPLIED SCIENCES 24, (2014)
  • Aquino Adelia A. J., Borges Itamar Jr., Nieman Reed, Koehn Andreas, Lischka Hans
    Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16, 20586 (2014)
  • Susi Toma, Kotakoski Jani, Kepaptsoglou Demie, Mangler Clemens, Lovejoy Tracy C., Krivanek Ondrej L., Zan Recep, Bangert Ursel, Ayala Paola, Meyer Jannik C., Ramasse Quentin
    Silicon-Carbon Bond Inversions Driven by 60-keV Electrons in Graphene
    PHYSICAL REVIEW LETTERS 113, UNSP 115501 (2014)
  • Kinzel Daniel, Zilberg Shmuel, Gonzalez Leticia
    Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16, 18686 (2014)
  • Kaltak Merzuk, Klimes Jiri, Kresse Georg
    Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si
    PHYSICAL REVIEW B 90, 054115 (2014)
  • Klimes Jiri, Kaltak Merzuk, Kresse Georg
    Predictive GW calculations using plane waves and pseudopotentials
    PHYSICAL REVIEW B 90, 075125 (2014)
  • Mai Sebastian, Mueller Thomas, Plasser Felix, Marquetand Philipp, Lischka Hans, Gonzalez Leticia
    Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
    JOURNAL OF CHEMICAL PHYSICS 141, 074105 (2014)
  • Lukacs Peter, Gawali Vaibhavkumar S., Cervenka Rene, Ke Song, Koenig Xaver, Rubi Lena, Zarrabi Touran, Hilber Karlheinz, Stary-Weinzinger Anna, Todt Hannes
    Exploring the Structure of the Voltage-gated Na+ Channel by an Engineered Drug Access Pathway to the Receptor Site for Local Anesthetics
    JOURNAL OF BIOLOGICAL CHEMISTRY 289, 21770 (2014)
  • Hasnain Jaffar, Jungblut Swetlana, Troester Andreas, Dellago Christoph
    Frictional dynamics of stiff monolayers: from nucleation dynamics to thermal sliding
    NANOSCALE 6, 10161 (2014)
  • Higueras Inmaculada, Happenhofer Natalie, Koch Othmar, Kupka Friedrich
    Optimized strong stability preserving IMEX Runge-Kutta methods
    JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS 272, 116 (2014)
  • Reith D., Podloucky R., Marsman M., Bedolla-Velazquez P. O., Mohn P.
    Magnetic structure map for face-centered tetragonal iron: Appearance of a collinear spin structure
    PHYSICAL REVIEW B 90, 014432 (2014)
  • Ke Song, Timin E. N., Stary-Weinzinger Anna
    Different Inward and Outward Conduction Mechanisms in NaVMs Suggested by Molecular Dynamics Simulations
    PLOS COMPUTATIONAL BIOLOGY 10, e1003746 (2014)
  • Zakaria Slimani Mohammed, Bacova Petra, Bernabei Marco, Narros Arturo, Likos Christos N., Moreno Angel J.
    Cluster Glasses of Semiflexible Ring Polymers
    ACS MACRO LETTERS 3, 611 (2014)
  • Kneidinger F., Salamakha L., Bauer E., Zeiringer I., Rogl P., Blaas-Schenner C., Reith D., Podloucky R.
    Superconductivity in noncentrosymmetric BaAl4 derived structures
    PHYSICAL REVIEW B 90, 024504 (2014)
  • Bjoerkman Torbjoern, Kurasch Simon, Lehtinen Ossi, Kotakoski Jani, Yazyev Oleg V., Srivastava Anchal, Skakalova Viera, Smet Jurgen H., Kaiser Ute, Krasheninnikov Arkady V.
    Defects in bilayer silica and graphene: common trends in diverse hexagonal two-dimensional systems (vol 3, 3482)
    SCIENTIFIC REPORTS 4, 5523 (2014)
  • Prevedel Robert, Yoon Young-Gyu, Hoffmann Maximilian, Pak Nikita, Wetzstein Gordon, Kato Saul, Schroedel Tina, Raskar Ramesh, Zimmer Manuel, Boyden Edward S., Vaziri Alipasha
    Simultaneous whole-animal 3D imaging of neuronal activity using light-field microscopy
    NATURE METHODS 11, 727 (2014)
  • Gruenwald Michael, Geissler Phillip L.
    Patterns without Patches: Hierarchical Self-Assembly of Complex Structures from Simple Building Blocks
    ACS NANO 8, 5891 (2014)
  • Kamsri P., Koohatammakun N., Srisupan A., Meewong P., Punkvang A., Saparpakorn P., Hannongbua S., Wolschann P., Prueksaaroon S., Leartsakulpanich U., Pungpo P.
    Rational design of InhA inhibitors in the class of diphenyl ether derivatives as potential anti-tubercular agents using molecular dynamics simulations
    SAR AND QSAR IN ENVIRONMENTAL RESEARCH 25, 473 (2014)
  • Horn Shawn, Plasser Felix, Mueller Thomas, Libisch Florian, Burgdoerfer Joachim, Lischka Hans
    A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
    THEORETICAL CHEMISTRY ACCOUNTS 133, 1 (2014)

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