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.
 



1145 entries found
with the tags:
  • Hellsberg Eva, Ecker Gerhard F, Stary-Weinzinger Anna, Forrest Lucy R
    A structural model of the human serotonin transporter in an outward-occluded state.
    PloS one 14, e0217377 (2019)
  • Su Cong, Tripathi Mukesh, Yan Qing-Bo, Wang Zegao, Zhang Zihan, Hofer Christoph, Wang Haozhe, Basile Leonardo, Su Gang, Dong Mingdong, Meyer Jannik C, Kotakoski Jani, Kong Jing, Idrobo Juan-Carlos, Susi Toma, Li Ju
    Engineering single-atom dynamics with electron irradiation.
    Science advances 5, eaav2252 (2019)
  • Shabbir Huzaifa, Dellago Christoph, Hartmann Markus A
    A High Coordination of Cross-Links Is Beneficial for the Strength of Cross-Linked Fibers.
    Biomimetics (Basel, Switzerland) 4, (2019)
  • Singraber Andreas, Morawietz Tobias, Behler Jorg, Dellago Christoph
    Parallel Multistream Training of High-Dimensional Neural Network Potentials.
    Journal of chemical theory and computation None, (2019)
  • Avagliano Davide, Sanchez-Murcia Pedro A, Gonzalez Leticia
    DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics.
    Physical chemistry chemical physics : PCCP 21, 8614 (2019)
  • Erker Simon, Hofmann Oliver T
    Fractional and Integer Charge Transfer at Semiconductor/Organic Interfaces: The Role of Hybridization and Metallicity.
    The journal of physical chemistry letters 10, 848 (2019)
  • Karagoz G Elif, Acosta-Alvear Diego, Walter Peter
    The Unfolded Protein Response: Detecting and Responding to Fluctuations in the Protein-Folding Capacity of the Endoplasmic Reticulum.
    Cold Spring Harbor perspectives in biology None, (2019)
  • Jinnouchi Ryosuke, Lahnsteiner Jonathan, Karsai Ferenc, Kresse Georg, Bokdam Menno
    Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference
    PHYSICAL REVIEW LETTERS 122, UNSP 225701 (2019)
  • Inani Heena, Mustonen Kimmo, Markevich Alexander, Ding Er-Xiong, Tripathi Mukesh, Hussain Aqeel, Mangler Clemens, Kauppinen Esko I., Susi Toma, Kotakoski Jani
    Silicon Substitution in Nanotubes and Graphene via Intermittent Vacancies
    JOURNAL OF PHYSICAL CHEMISTRY C 123, 13136 (2019)
  • Chen Xingyu, Garon Arthur, Wieder Marcus, Houtman Marien J. C., Zangerl-Plessl Eva-Maria, Langer Thierry, van der Heyden Marcel A. G., Stary-Weinzinger Anna
    Computational Identification of Novel Kir6 Channel Inhibitors
    FRONTIERS IN PHARMACOLOGY 10, 549 (2019)
  • Lasserus Maximilian, Schnedlitz Martin, Messner Roman, Lackner Florian, Ernst Wolfgang E., Hauser Andreas W.
    Vanadium(V) oxide clusters synthesized by sublimation from bulk under fully inert conditions
    CHEMICAL SCIENCE 10, 3473 (2019)
  • Gomez Sandra, Ibele Lea M., Gonzalez Leticia
    The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21, 4871 (2019)
  • Lagraviere Jeremie, Langguth Johannes, Prugger Martina, Einkemmer Lukas, Phuong Hoai Ha, Cai Xing
    Performance Optimization and Modeling of Fine-Grained Irregular Communication in UPC
    SCIENTIFIC PROGRAMMING None, 6825728 (2019)
  • Singraber Andreas, Behler Joerg, Dellago Christoph
    Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15, 1827 (2019)
  • Brand Christian, Debiossac Maxime, Susi Toma, Aguillon Francois, Kotakoski Jani, Roncin Philippe, Arndt Markus
    Coherent diffraction of hydrogen through the 246 pm lattice of graphene
    NEW JOURNAL OF PHYSICS 21, 033004 (2019)
  • Qin Lin, Dellago Christoph, Kozeschnik Ernst
    An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations
    JOURNAL OF CHEMICAL PHYSICS 150, 094114 (2019)
  • Sorantin Max E., von der Linden Wolfgang, Lucrezi Roman, Arrigoni Enrico
    Nonequilibrium Green's functions and their relation to the negative differential conductance in the interacting resonant level model
    PHYSICAL REVIEW B 99, 075139 (2019)
  • Nerattini Francesca, Tubiana Luca, Cardelli Chiara, Bianco Valentino, Dellago Christoph, Coluzza Ivan
    Design of Protein-Protein Binding Sites Suggests a Rationale for Naturally Occurring Contact Areas
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15, 1383 (2019)
  • Casas Marc, Gansterer Wilfried N., Wimmer Elias
    Resilient gossip-inspired all-reduce algorithms for high-performance computing: Potential, limitations, and open questions
    INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS 33, 366 (2019)
  • Donsa Stefan, Brezinova Iva, Ni Hongcheng, Feist Johannes, Burgdorfer Joachim
    Polarization tagging of two-photon double ionization by elliptically polarized XUV pulses
    PHYSICAL REVIEW A 99, 023413 (2019)
  • Gastegger Michael, Gonzalez Leticia, Marquetand Philipp
    Exploring density functional subspaces with genetic algorithms
    MONATSHEFTE FUR CHEMIE 150, 173 (2019)
  • Cheng Bingqing, Engel Edgar A., Behler Joerg, Dellago Christoph, Ceriotti Michele
    Ab initio thermodynamics of liquid and solid water
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 116, 1110 (2019)
  • Susi Toma, Madsen Jacob, Ludacka Ursula, Mortensen Jens Jurgen, Pennycook Timothy J., Lee Zhongbo, Kotakoski Jani, Kaiser Ute, Meyer Jannik C.
    Efficient first principles simulation of electron scattering factors for transmission electron microscopy
    ULTRAMICROSCOPY 197, 16 (2019)
  • Mayr-Schmoelzer Wernfried, Mittendorfer Florian, Redinger Josef
    Adsorption of a superoxo O-2(-) species on the pure and Ca-doped Sr3Ru2O7(001) surface
    SURFACE SCIENCE 680, 24 (2019)
  • Mayr-Schmoelzer Wernfried, Halwidl Daniel, Mittendorfer Florian, Schmid Michael, Diebold Ulrike, Redinger Josef
    Adsorption of CO on the Ca3Ru2O7(001) surface
    SURFACE SCIENCE 680, 18 (2019)
  • Plasser Felix, Gomez Sandra, Menger Maximilian F. S. J., Mai Sebastian, Gonzalez Leticia
    Highly efficient surface hopping dynamics using a linear vibronic coupling model
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21, 57 (2019)
  • Wallerberger Markus, Hausoel Andreas, Gunacker Patrik, Kowalski Alexander, Parragh Nicolaus, Goth Florian, Held Karsten, Sangiovanni Giorgio
    w2dynamics: Local one- and two-particle quantities from dynamical mean field theory
    COMPUTER PHYSICS COMMUNICATIONS 235, 388 (2019)
  • Soner Steiner, Gerda Rogl, Hans Flandorfer , Henri Noel, Antonio Pereira

    Journal of Alloys and Compounds
  • Dierich M, van Ham WB, Stary-Weinzinger A, Leitner MG.
    Histidine at position 462 determines the low quinine sensitivity of ether-à-go-go (Eag) channel superfamily member Kv 12.1.
    British Journal of Pharmacology
  • M. Bagheri, P. Blaha:
    DFT calculations of energy dependent XPS valence band spectra
    Journal of Electron Spectroscopy and Related Phenomena, 230 (2019), 1 - 9.
    VSC project: 70296

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