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.

1217 entries found
with the tags:
  • Meyer Ralf, Hauser Andreas W
    Geometry optimization using Gaussian process regression in internal coordinate systems.
    The Journal of chemical physics 152, 084112 (2020)
  • Zangerl-Plessl Eva-Maria, Lee Sun-Joo, Maksaev Grigory, Bernsteiner Harald, Ren Feifei, Yuan Peng, Stary-Weinzinger Anna, Nichols Colin G
    Atomistic basis of opening and conduction in mammalian inward rectifier potassium (Kir2.2) channels.
    The Journal of general physiology 152, (2020)
  • Szabo Paul S., Biber Herbert, Jaeggi Noah, Brenner Matthias, Weichselbaum David, Niggas Anna, Stadlmayr Reinhard, Primetzhofer Daniel, Nenning Andreas, Mutzke Andreas, Sauer Markus, Fleig Juergen, Foelske-Schmitz Annette, Mezger Klaus, Lammer Helmut, Gall
    Dynamic Potential Sputtering of Lunar Analog Material by Solar Wind Ions
    ASTROPHYSICAL JOURNAL 891, 100 (2020)
  • Zangerl-Plessl Eva-Maria, Berger Martin, Drescher Martina, Chen Yong, Wu Wei, Maulide Nuno, Sanguinetti Michael, Stary-Weinzinger Anna
    Toward a Structural View of hERG Activation by the Small-Molecule Activator ICA-105574
  • Schoder,Stefan and Weitz,Michael and Maurerlehner,Paul and Hauser,Alexander and Falk,Sebastian and Kniesburges,Stefan and Döllinger,Michael and Kaltenbacher,Manfred
    Hybrid aeroacoustic approach for the efficient numerical simulation of human phonation
    Acoustical Society of America
  • Jan M. Tomczak
    Isoelectronic tuning of heavy fermion systems: Proposal to synthesize
    Phys. Rev. B
  • Sencer YÜCESAN, Christoph HAUER, Helmut HABERSACK, Michael TRITTHART
    LES of Turbulent Channel Flow over a Sediment Particle with Varying Protrusion Levels
    IAHR - International Association for Hydro-Environment Engineering and Research
    VSC project: 71184
  • Daniel WILDT, Sencer YÜCESAN, Christoph HAUER, Helmut HABERSACK, Michael TRITTHART
    LES two phase modelling of suspended sediment transport using a two way
    IAHR - International Association for Hydro-Environment Engineering and Research
    VSC project: 71184
  • Moesinger Leander, Dorigo Wouter, De Jeu Richard, Van Der Schalie Robin, Scanlon Tracy, Teubner Irene, Forkel Matthias
    The Global Long-term Microwave Vegetation Optical Depth Climate Archive VODCA
    Zenodo 1.0, (2019)
  • Zangerl-Plessl Eva-Maria, Berger Martin, Drescher Martina, Chen Yong, Wu Wei, Maulide Nuno, Sanguinetti Michael, Stary-Weinzinger Anna
    Towards a structural view of hERG activation by the small molecule activator ICA-105574.
    Journal of chemical information and modeling None, (2019)
  • Perthold Jan Walther, Oostenbrink Chris
    GroScore: Accurate Scoring of Protein-Protein Binding Poses using Explicit-Solvent Free-Energy Calculations.
    Journal of chemical information and modeling None, (2019)
  • 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)
  • Meyer Ralf, Schmuck Klemens S., Hauser Andreas W.
    Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations
  • Bhatnagar Gaurav, Schlosser Michael J.
    A Partial Theta Function Borwein Conjecture
    ANNALS OF COMBINATORICS 23, 561 (2019)
  • Kamencek Tomas, Bedoya-Martinez Natalia, Zojer Egbert
    Understanding phonon properties in isoreticular metal-organic frameworks from first principles
    PHYSICAL REVIEW MATERIALS 3, 116003 (2019)
  • Ondruch Pavel, Kucerik Jiri, Tunega Daniel, Silva Nadeesha J., Aquino Adelia J. A., Schaumann Gabriele E.
    Influence of water molecule bridges on sequestration of phenol in soil organic matter of sapric histosol
  • Sauter Eric, Nascimbeni Giulia, Trefz Daniel, Ludwigs Sabine, Zojer Egbert, von Wrochem Florian, Zharnikov Michael
    A dithiocarbamate anchoring group as a flexible platform for interface engineering
  • Hofer Christoph, Skakalova Viera, Goerlich Tobias, Tripathi Mukesh, Mittelberger Andreas, Mangler Clemens, Monazam Mohammad Reza Ahmadpour, Susi Toma, Kotakoski Jani, Meyer Jannik C.
    Direct imaging of light-element impurities in graphene reveals triple-coordinated oxygen
    NATURE COMMUNICATIONS 10, 4570 (2019)
  • Kovacs Alexander, Fischbacher Johann, Oezelt Harald, Gusenbauer Markus, Exl Lukas, Bruckner Florian, Suess Dieter, Schrefl Thomas
    Learning magnetization dynamics
  • Winkler Christian, Jeindl Andreas, Mayer Florian, Hofmann Oliver T., Tonner Ralf, Zojer Egbert
    Understanding the Correlation between Electronic Coupling and Energetic Stability of Molecular Crystal Polymorphs: The Instructive Case of Quinacridone
    CHEMISTRY OF MATERIALS 31, 7054 (2019)
  • Lahnsteiner Jonathan, Jinnouchi Ryosuke, Bokdam Menno
    Long-range order imposed by short-range interactions in methylammonium lead iodide: Comparing point-dipole models to machine-learning force fields
    PHYSICAL REVIEW B 100, 094106 (2019)
  • Mihaila Alexandru Ionut Chirita, Susi Toma, Kotakoski Jani
    Influence of temperature on the displacement threshold energy in graphene
    SCIENTIFIC REPORTS 9, 12981 (2019)
  • Wruss Elisabeth, Prokopiou Georgia, Kronik Leeor, Zojer Egbert, Hofmann Oliver T., Egger David A.
    Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver
    PHYSICAL REVIEW MATERIALS 3, 086002 (2019)
  • Petrov Drazen, Tunega Daniel, Gerzabek Martin H., Oostenbrink Chris
    Molecular modelling of sorption processes of a range of diverse small organic molecules in Leonardite humic acid

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