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.
 



460 entries found
with the tags: Universität Wien x
  • Menzl Georg, Dellago Christoph
    Effect of entropy on the nucleation of cavitation bubbles in water under tension
    JOURNAL OF CHEMICAL PHYSICS 145, 211918 (2016)
  • Chen Xiangyu, Ruider Stefan A., Hartmann Rolf W., Gonzalez Leticia, Maulide Nuno
    Metal-Free meta-Selective Alkyne Oxyarylation with Pyridine N-Oxides: Rapid Assembly of Metyrapone Analogues
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 55, 15424 (2016)
  • Menzl Georg, Gonzalez Miguel A., Geiger Philipp, Caupin Frederic, Abascal Jose L. F., Valeriani Chantal, Dellago Christoph
    Molecular mechanism for cavitation in water under tension
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 113, 13582 (2016)
  • Borrero E. E., Dellago C.
    Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling
    EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS 225, 1609 (2016)
  • Romanyuk O., Supplie O., Susi T., May M. M., Hannappel T.
    Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces
    PHYSICAL REVIEW B 94, 155309 (2016)
  • Ruckenbauer Matthias, Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra
    SCIENTIFIC REPORTS 6, 35522 (2016)
  • Erbahar Dogan, Susi Toma, Rocquefelte Xavier, Bittencourt Carla, Scardamaglia Mattia, Blaha Peter, Guttmann Peter, Rotas Georgios, Tagmatarchis Nikos, Zhu Xiaohui, Hitchcock Adam P., Ewels Chris P.
    Spectromicroscopy of C-60 and azafullerene C59N: Identifying surface adsorbed water
    SCIENTIFIC REPORTS 6, 35605 (2016)
  • Susi Toma, Hofer Christoph, Argentero Giacomo, Leuthner Gregor T., Pennycook Timothy J., Mangler Clemens, Meyer Jannik C., Kotakoski Jani
    Isotope analysis in the transmission electron microscope
    NATURE COMMUNICATIONS 7, 13040 (2016)
  • Jungblut S., Dellago C.
    Pathways to self-organization: Crystallization via nucleation and growth
    SOFT MATTER SELF-ASSEMBLY 193, 217 (2016)
  • Borges Itamar Jr., Uhl Elmar, Modesto-Costa Lucas, Aquino Adelia J. A., Lischka Hans
    Insight into the Excited State Electronic and Structural Properties of the Organic Photovoltaic Donor Polymer Poly(thieno[3,4-b]thiophene benzodithiophene) by Means of ab Initio and Density Functional Theory
    JOURNAL OF PHYSICAL CHEMISTRY C 120, 21818 (2016)
  • Prikopa Karl E., Gansterer Wilfried N., Wimmer Elias
    Parallel iterative refinement linear least squares solvers based on all-reduce operations
    PARALLEL COMPUTING 57, 167 (2016)
  • McCann Jamie, Schneeweiss Gerald M., Stuessy Tod F., Villasenor Jose L., Weiss-Schneeweiss Hanna
    The Impact of Reconstruction Methods, Phylogenetic Uncertainty and Branch Lengths on Inference of Chromosome Number Evolution in American Daisies (Melampodium, Asteraceae)
    PLOS ONE 11, e0162299 (2016)
  • Jungblut Swetlana, Dellago Christoph
    Heterogeneous Crystallization on Pairs of Pre-Structured Seeds
    JOURNAL OF PHYSICAL CHEMISTRY B 120, 9230 (2016)
  • Tona Veronica, Ruider Stefan A., Berger Martin, Shaaban Saad, Padmanaban Mohan, Xie Lan-Gui, Gonzalez Leticia, Maulide Nuno
    Divergent ynamide reactivity in the presence of azides - an experimental and computational study
    CHEMICAL SCIENCE 7, 6032 (2016)
  • Leitold Christian, Dellago Christoph
    Nucleation and structural growth of cluster crystals
    JOURNAL OF CHEMICAL PHYSICS 145, 074504 (2016)
  • Silva Nadeesha J., Machado Francisco B. C., Lischka Hans, Aquino Adelia J. A.
    pi-pi stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 22300 (2016)
  • Vazdar Mario, Eckert-Maksic Mirjana, Lischka Hans
    The Antiferromagnetic Spin Coupling in Non-Kekule Acenes-Impressive Polyradical Character Revealed by High-Level Multireference Methods
    CHEMPHYSCHEM 17, 2013 (2016)
  • Plasser Felix, Gonzalez Leticia
    Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps
    JOURNAL OF CHEMICAL PHYSICS 145, 021103 (2016)
  • Morawietz Tobias, Singraber Andreas, Dellago Christoph, Behler Joerg
    How van der Waals interactions determine the unique properties of water
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 113, 8368 (2016)
  • Tona Veronica, de la Torre Aurelien, Padmanaban Mohan, Ruider Stefan, Gonzalez Leticia, Maulide Nuno
    Chemo- and Stereoselective Transition-Metal-Free Amination of Amides with Azides
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 138, 8348 (2016)
  • Wirnsberger P., Fijan D., Saric A., Neumann M., Dellago C., Frenkel D.
    Non-equilibrium simulations of thermally induced electric fields in water
    JOURNAL OF CHEMICAL PHYSICS 144, 224102 (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)
  • 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)
  • 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)
  • Rovigatti Lorenzo, Capone Barbara, Likos Christos N.
    Soft self-assembled nanoparticles with temperature-dependent properties
    NANOSCALE 8, 3288 (2016)
  • Mewes Stefanie A., Mewes Jan-Michael, Dreuw Andreas, Plasser Felix
    Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 2548 (2016)

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