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.
 



142 entries found
with the tags: 2017 x
  • 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)
  • Lackner Fabian, Brezinova Iva, Sato Takeshi, Ishikawa Kenichi L., Burgdoefer Joachim
    High-harmonic spectra from time-dependent two-particle reduced-density-matrix theory
    PHYSICAL REVIEW A 95, 033414 (2017)
  • Afonso J. Fernandez, Kunes J.
    Excitonic magnetism in d(6) perovskites
    PHYSICAL REVIEW B 95, 115131 (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)
  • Coluzza Ivan
    Computational protein design: a review
    JOURNAL OF PHYSICS-CONDENSED MATTER 29, 143001 (2017)
  • Ossiander M., Siegrist F., Shirvanyan V., Pazourek R., Sommer A., Latka T., Guggenmos A., Nagele S., Feist J., Burgdoerfer J., Kienberger R., Schultze M.
    Attosecond correlation dynamics
    NATURE PHYSICS 13, 280 (2017)
  • Wiebeler Christian, Plasser Felix, Hedley Gordon J., Ruseckas Arvydas, Samuel Ifor D. W., Schumacher Stefan
    Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8, 1086 (2017)
  • Marquetand Philipp, Nogueira Juan J., Mai Sebastian, Plasser Felix, Gonzalez Leticia
    Challenges in Simulating Light-Induced Processes in DNA
    MOLECULES 22, 49 (2017)
  • Holzer Brigitte, Bintinger Johannes, Lumpi Daniel, Choi Christopher, Kim Youngwan, Stoeger Berthold, Hametner Christian, Marchetti-Deschmann Martina, Plasser Felix, Horkel Ernst, Kymissis Ioannis, Froehlich Johannes
    Color Fine-Tuning of Optical Materials Through Rational Design
    CHEMPHYSCHEM 18, 549 (2017)
  • Elibol Kenan, Susi Toma, O'Brien Maria, Bayer Bernhard C., Pennycook Timothy J., McEvoy Niall, Duesberg Georg S., Meyer Jannik C., Kotakoski Jani
    Grain boundary-mediated nanopores in molybdenum disulfide grown by chemical vapor deposition
    NANOSCALE 9, 1591 (2017)
  • Hasnain Jaffar, Menzl Georg, Jungblut Swetlana, Dellago Christoph
    Crystallization and flow in active patch systems
    SOFT MATTER 13, 930 (2017)
  • Locatelli Emanuele, Handle Philip H., Likos Christos N., Sciortino Francesco, Rovigatti Lorenzo
    Condensation and Demixing in Solutions of DNA Nanostars and Their Mixtures
    ACS NANO 11, 2094 (2017)
  • Nieman Reed, Das Anita, Aquino Adelia J. A., Amorim Rodrigo G., Machado Francisco B. C., Lischka Hans
    Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen
    CHEMICAL PHYSICS 482, 346 (2017)
  • Luzanov Anatoliy V., Plasser Felix, Das Anita, Lischka Hans
    Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons
    JOURNAL OF CHEMICAL PHYSICS 146, 064106 (2017)
  • Lemmerer B., Hanslmeier A., Muthsam H., Piantschitsch I.
    Dynamics of small-scale convective motions
    ASTRONOMY & ASTROPHYSICS 598, A126 (2017)
  • Einkemmer Lukas, Tokman Mayya, Loffeld John
    On the performance of exponential integrators for problems in magnetohydrodynamics
    JOURNAL OF COMPUTATIONAL PHYSICS 330, 550 (2017)
  • Schmitt Tobias, Ferstl Pascal, Hammer Lutz, Schneider M. Alexander, Redinger Josef
    Adsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study
    JOURNAL OF PHYSICAL CHEMISTRY C 121, 2889 (2017)
  • Wustelt Philipp, Moeller Max, Schoeffler Markus S., Xie Xinhua, Hanus Vaclav, Sayler A. Max, Baltuska Andrius, Paulus Gerhard G., Kitzler Markus
    Numerical investigation of the sequential-double-ionization dynamics of helium in different few-cycle-laser-field shapes
    PHYSICAL REVIEW A 95, 023411 (2017)
  • Melcher Michael, Scharl Theresa, Luchner Markus, Striedner Gerald, Leisch Friedrich
    Boosted structured additive regression for Escherichia coli fed-batch fermentation modeling
    BIOTECHNOLOGY AND BIOENGINEERING 114, 321 (2017)
  • Schoellhammer Gunther, Herzig Peter, Wolf Walter
    First-principles structure optimization of scandium and lutetium trihydrides
    JOURNAL OF ALLOYS AND COMPOUNDS 696, 96 (2017)
  • Puschnig P., Boese A. D., Willenbockel M., Meyer M., Lueftner D., Reinisch E. M., Ules T., Koller G., Soubatch S., Ramsey M. G., Tautz F. S.
    Energy Ordering of Molecular Orbitals
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8, 208 (2017)
  • Maas A., Torek P.
    Predicting the singlet vector channel in a partially broken gauge-Higgs theory
    PHYSICAL REVIEW D 95, 014501 (2017)
  • Li Gang, Yan Binghai, Wang Zhijun, Held Karsten
    Topological Dirac semimetal phase in Pd and Pt oxides
    PHYSICAL REVIEW B 95, 035102 (2017)
  • Bartosik M., Holec D., Apel D., Klaus M., Genzel C., Keckes J., Arndt M., Polcik P., Koller C. M., Mayrhofer P. H.
    Thermal expansion of Ti-Al-N and Cr-Al-N coatings
    SCRIPTA MATERIALIA 127, 182 (2017)
  • R. Laskowski, K. Khoo, F. Haarmann, P. Blaha:
    Computational Study of Ga NMR Shielding in Metallic Gallides
    The Journal of Physical Chemistry C, 121 (2017), 753 - 760.
    VSC project: 70296
  • G. de Wijs, R. Laskowski, P. Blaha, R. Havenith, G. Kresse, M. Marsman:
    NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
    Journal of Chemical Physics, 146 (2017), 064115.
    VSC project: 70296
  • A. Tröster, S. Ehsan, K. Belbase, P. Blaha, J. Kreisel, W. Schranz:
    Finite-strain Landau theory applied to the high-pressure phase transition of lead titanate
    Physical Review B, 95 (2017), 064111.
    VSC project: 70296
  • F. Tran, P. Blaha:
    Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
    Journal of Physical Chemistry A, 121 (2017), 3318 - 3325.
    VSC project: 70296
  • T. Das, X. Rocquefelte, R. Laskowski, L. Lajaunie, S. Jobic, P. Blaha, K. Schwarz:
    Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material
    Chemistry of Materials, 29 (2017), 3380 - 3386.
    VSC project: 70296
  • F. Karsai, F. Tran, P. Blaha:
    On the importance of local orbitals using second energy derivatives for d and f electrons
    Computer Physics Communications, 220 (2017), 230 - 238.
    VSC project: 70296

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