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.
 



834 entries found
with the tags:
  • Tran Fabien, Stelzl Julia, Blaha Peter
    Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
    JOURNAL OF CHEMICAL PHYSICS 144, 204120 (2016)
  • Plasser Felix
    Entanglement entropy of electronic excitations
    JOURNAL OF CHEMICAL PHYSICS 144, 194107 (2016)
  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7, 1978 (2016)
  • Mahynski Nathan A., Rovigatti Lorenzo, Likos Christos N., Panagiotopoulos Athanassios Z.
    Bottom-Up Colloidal Crystal Assembly with a Twist
    ACS NANO 10, 5459 (2016)
  • Pudleiner P., Schaefer T., Rost D., Li G., Held K., Bluemer N.
    Momentum structure of the self-energy and its parametrization for the two-dimensional Hubbard model
    PHYSICAL REVIEW B 93, 195134 (2016)
  • Choi Joong Il Jake, Mayr-Schmolzer Wernfried, Valenti Ilaria, Luches Paola, Mittendorfer Florian, Redinger Josef, Diebold Ulrike, Schmid Michael
    Metal Adatoms and Clusters on Ultrathin Zirconia Films
    JOURNAL OF PHYSICAL CHEMISTRY C 120, 9920 (2016)
  • Reinisch E. M., Puschnig P., Ules T., Ramsey M. G., Koller G.
    Layer-resolved photoemission tomography: The p-sexiphenyl bilayer upon Cs doping
    PHYSICAL REVIEW B 93, 155438 (2016)
  • Aman J. A., DeSalvo B. J., Dunning F. B., Killian T. C., Yoshida S., Burgdoerfer J.
    Trap losses induced by near-resonant Rydberg dressing of cold atomic gases
    PHYSICAL REVIEW A 93, (2016)
  • Kreutzer Johannes, Blaha Peter, Schubert Ulrich
    Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)(12) clusters
    COMPUTATIONAL AND THEORETICAL CHEMISTRY 1084, 162 (2016)
  • Huber Markus Q.
    Correlation functions of three-dimensional Yang-Mills theory from Dyson-Schwinger equations
    PHYSICAL REVIEW D 93, 085033 (2016)
  • Wang Z., Loon A., Subramanian A., Gerhold S., McDermott E., Enterkin J. A., Hieckel M., Russell B. C., Green R. J., Moewes A., Guo J., Blaha P., Castell M. R., Diebold U., Marks L. D.
    Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate
    NANO LETTERS 16, 2407 (2016)
  • Maier Juergen, Detz Hermann
    Atomistic modeling of interfaces in III-V semiconductor superlattices
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 253, 613 (2016)
  • Ilyas Nahid, Harivyasi Shashank S., Zahl Percy, Cortes Rocio, Hofmann Oliver T., Sutter Peter, Zojer Egbert, Monti Oliver L. A.
    Sticking with the Pointy End? Molecular Configuration of Chloro Boron-Subphthalocyanine on Cu(111)
    JOURNAL OF PHYSICAL CHEMISTRY C 120, 7113 (2016)
  • Li Gang, Wentzell Nils, Pudleiner Petra, Thunstroem Patrik, Held Karsten
    Efficient implementation of the parquet equations: Role of the reducible vertex function and its kernel approximation
    PHYSICAL REVIEW B 93, 165103 (2016)
  • Einkemmer Lukas
    High performance computing aspects of a dimension independent semi-Lagrangian discontinuous Galerkin code
    COMPUTER PHYSICS COMMUNICATIONS 202, 326 (2016)
  • Assmann E., Wissgott P., Kunes J., Toschi A., Blaha P., Held K.
    woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
    COMPUTER PHYSICS COMMUNICATIONS 202, 1 (2016)
  • Klimashin F. F., Euchner H., Mayrhofer P. H.
    Computational and experimental studies on structure and mechanical properties of Mo-Al-N
    ACTA MATERIALIA 107, 273 (2016)
  • Wruss Elisabeth, Hofmann Oliver T., Egger David A., Verwuester Elisabeth, Gerlach Alexander, Schreiber Frank, Zojer Egbert
    Adsorption Behavior of Nonplanar Phthalocyanines: Competition of Different Adsorption Conformations
    JOURNAL OF PHYSICAL CHEMISTRY C 120, 6869 (2016)
  • Halwidl Daniel, Stoeger Bernhard, Mayr-Schmoelzer Wernfried, Pavelec Jiri, Fobes David, Peng Jin, Mao Zhiqiang, Parkinson Gareth S., Schmid Michael, Mittendorfer Florian, Redinger Josef, Diebold Ulrike
    Adsorption of water at the SrO surface of ruthenates
    NATURE MATERIALS 15, 450 (2016)
  • Liao Z., Huijben M., Zhong Z., Gauquelin N., Macke S., Green R. J., Van Aert S., Verbeeck J., Van Tendeloo G., Held K., Sawatzky G. A., Koster G., Rijnders G.
    Controlled lateral anisotropy in correlated manganite heterostructures by interface-engineered oxygen octahedral coupling
    NATURE MATERIALS 15, 425 (2016)
  • Scheiber Daniel, Pippan Reinhard, Puschnig Peter, Romaner Lorenz
    Ab initio calculations of grain boundaries in bcc metals
    MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 24, 035013 (2016)
  • Linder Tobias, Bernsteiner Harald, Saxena Priyanka, Bauer Florian, Erker Thomas, Timin Eugen, Hering Steffen, Stary-Weinzinger Anna
    Drug trapping in hERG K+ channels: (not) a matter of drug size?
    MEDCHEMCOMM 7, 512 (2016)
  • Xie Lan-Gui, Niyomchon Supaporn, Mota Antonio J., Gonzalez Leticia, Maulide Nuno
    Metal-free intermolecular formal cycloadditions enable an orthogonal access to nitrogen heterocycles
    NATURE COMMUNICATIONS 7, 10914 (2016)
  • Das Anita, Mueller Thomas, Plasser Felix, Lischka Hans
    Polyradical Character of Triangular Non-Kekule Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study
    JOURNAL OF PHYSICAL CHEMISTRY A 120, 1625 (2016)
  • Gargallo-Caballero Raquel, Martin-Garcia Laura, Quesada Adrian, Granados-Miralles Cecilia, Foerster Michael, Aballe Lucia, Bliem Roland, Parkinson Gareth S., Blaha Peter, Marco Jose F., de la Figuera Juan
    Co on Fe3O4(001): Towards precise control of surface properties
    JOURNAL OF CHEMICAL PHYSICS 144, 094704 (2016)
  • Plasser Felix, Ruckenbauer Matthias, Mai Sebastian, Oppel Markus, Marquetand Philipp, Gonzalez Leticia
    Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12, 1207 (2016)
  • Koller C. M., Koutna N., Ramm J., Kolozsvari S., Paulitsch J., Holec D., Mayrhofer P. H.
    First principles studies on the impact of point defects on the phase stability of (AlxCr1-x)(2)O-3 solid solutions
    AIP ADVANCES 6, 025002 (2016)
  • Hoellwieser Roman, Altarawneh Derar, Engelhardt Michael
    Random center vortex lines in continuous 3D space-time
    XITH CONFERENCE ON QUARK CONFINEMENT AND HADRON SPECTRUM 1701, 030007 (2016)
  • Faber Manfried, Hoellwieser Roman
    How center vortices break chiral symmetry
    XITH CONFERENCE ON QUARK CONFINEMENT AND HADRON SPECTRUM 1701, 030005 (2016)
  • Altarawneh Derar, Hoellwieser Roman, Engelhardt Michael
    Confining bond rearrangement in the random center vortex model
    PHYSICAL REVIEW D 93, 054007 (2016)

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