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.
 



459 entries found
with the tags: Universität Wien x
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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
  • Singraber Andreas
    Compphysvienna/N2P2: Neural Network Potential Package 1.0.0
    Zenodo v1.0.0, (2018)
  • Sandler Isolde, Nogueira Juan J, Gonzalez Leticia
    Solvent reorganization triggers photo-induced solvated electron generation in phenol.
    Physical chemistry chemical physics : PCCP None, (2018)
  • Schuetz Doris Alexandra, Richter Lars, Amaral Marta, Grandits Melanie, Graedler Ulrich, Musil Djordje, Buchstaller Hans-Peter, Eggenweiler Hans-Michael, Frech Matthias, Ecker Gerhard F
    Ligand Desolvation steers on-rate and impacts Drug Residence Time of Heat shock protein 90 (Hsp90) Inhibitors.
    Journal of medicinal chemistry None, (2018)
  • Baburin Igor, Varkevisser Rosanne, Schramm Anja, Saxena Priyanka, Beyl Stanislav, Szkokan Phillip, Linder Tobias, Stary-Weinzinger Anna, van der Heyden Marcel A G, Houtman Marien, Takanari Hiroki, Jonsson Malin, Beekman Jet H D, Hamburger Matthias, Vos Ma
    Dehydroevodiamine and hortiamine, alkaloids from the traditional Chinese herbal drug Evodia rutaecarpa, are I
    Pharmacological research None, (2018)
  • Failamani F, Podloucky R, Bursik J, Rogl G, Michor H, Muller H, Bauer E, Giester G, Rogl P
    Boron-phil and boron-phob structure units in novel borides Ni
    Dalton transactions (Cambridge, England : 2003) 47, 3303 (2018)
  • Menger Maximilian F. S. J., Plasser Felix, Mennucci Benedetta, Gonzalez Leticia
    Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 6139 (2018)
  • De Vetta Martina, Baig Omar, Steen Dorika, Nogueira Juan J., Gonzalez Leticia
    Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States
    MOLECULES 23, 2932 (2018)
  • Mai Sebastian, Mohamadzade Abed, Marquetand Philipp, Gonzalez Leticia, Ullrich Susanne
    Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil
    MOLECULES 23, 2836 (2018)
  • Cheng Bingqing, Dellago Christoph, Ceriotti Michele
    Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 28732 (2018)
  • Cardelli Chiara, Tubiana Luca, Bianco Valentino, Nerattini Francesca, Dellago Christoph, Coluzza Ivan
    Heteropolymer Design and Folding of Arbitrary Topologies Reveals an Unexpected Role of Alphabet Size on the Knot Population
    MACROMOLECULES 51, 8346 (2018)
  • Mai Sebastian, Gattuso Hugo, Monari Antonio, Gonzalez Leticia
    Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems
    FRONTIERS IN CHEMISTRY 6, 495 (2018)

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