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.
 



49 entries found
  • 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)
  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Nonadiabatic dynamics: The SHARC approach
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 8, e1370 (2018)
  • Qin Lin, Redermeier Alice, Dellago Christoph, Kozeschnik Ernst, Karner Carina
    Rigid-lattice Monte Carlo study of nucleation kinetics in dilute bcc Fe-Cu alloys using statistical sampling techniques
    ACTA MATERIALIA 159, 429 (2018)
  • Schnappinger Thomas, Marazzi Marco, Ma Sebastian, Monari Antonio, Gonzalez Leticia, de Vivie-Riedle Regina
    Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 4530 (2018)
  • Innerbichler Max, Menzl Georg, Dellago Christoph
    State-dependent diffusion coefficients and free energies for nucleation processes from Bayesian trajectory analysis
    MOLECULAR PHYSICS 116, 2987 (2018)
  • Nogueira Juan J., Rassbach Sven, Ochsenfeld Christian, Gonzalez Leticia
    Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 4298 (2018)
  • Mair Alexander, Tung Clarion, Cacciuto Angelo, Coluzza Ivan
    Translocation of a globular polymer through a hairy pore
    JOURNAL OF MOLECULAR LIQUIDS 265, 603 (2018)
  • Tripathi Mukesh, Mittelberger Andreas, Pike Nicholas A., Mangler Clemens, Meyer Jannik C., Verstraete Matthieu J., Kotakoski Jani, Susi Toma
    Electron-Beam Manipulation of Silicon Dopants in Graphene
    NANO LETTERS 18, 5319 (2018)
  • Exl Lukas
    A magnetostatic energy formula arising from the L-2-orthogonal decomposition of the stray field
    JOURNAL OF MATHEMATICAL ANALYSIS AND APPLICATIONS 467, 230 (2018)
  • Burian Max, Karner Carina, Yarema Maksym, Heiss Wolfgang, Amenitsch Heinz, Dellago Christoph, Lechner Rainer T.
    A Shape-Induced Orientation Phase within 3D Nanocrystal Solids
    ADVANCED MATERIALS 30, 1802078 (2018)
  • Tubiana Luca, Jurasek Miroslav, Coluzza Ivan
    Implementing efficient concerted rotations using Mathematica and C code
    EUROPEAN PHYSICAL JOURNAL E 41, 87 (2018)
  • Susi Toma, Scardamaglia Mattia, Mustonen Kimmo, Tripathi Mukesh, Mittelberger Andreas, Al-Hada Mohamed, Amati Matteo, Sezen Hikmet, Zeller Patrick, Larsen Ask H., Mangler Clemens, Meyer Jannik C., Gregoratti Luca, Bittencourt Carla, Kotakoski Jani
    Intrinsic core level photoemission of suspended monolayer graphene
    PHYSICAL REVIEW MATERIALS 2, 074005 (2018)
  • Lahnsteiner Jonathan, Kresse Georg, Heinen Jurn, Bokdam Menno
    Finite-temperature structure of the MAPbI(3) perovskite: Comparing density functional approximations and force fields to experiment
    PHYSICAL REVIEW MATERIALS 2, 073604 (2018)
  • Boehm Alexander, Meusemann Karen, Misof Bernhard, Pass Guenther
    Hypothesis on monochromatic vision in scorpionflies questioned by new transcriptomic data
    SCIENTIFIC REPORTS 8, 9872 (2018)
  • Zobel J. Patrick, Heindl Moritz, Nogueira Juan J., Gonzalez Leticia
    Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 3205 (2018)
  • Singraber Andreas, Morawietz Tobias, Behler Joerg, Dellago Christoph
    Density anomaly of water at negative pressures from first principles
    JOURNAL OF PHYSICS-CONDENSED MATTER 30, 254005 (2018)
  • Wirnsberger P., Dellago C., Frenkel D., Reinhardt A.
    Theoretical Prediction of Thermal Polarization
    PHYSICAL REVIEW LETTERS 120, 226001 (2018)
  • Tripathi Mukesh, Markevich Alexander, Boettger Roman, Facsko Stefan, Besley Elena, Kotakoski Jani, Susi Toma
    Implanting Germanium into Graphene
    ACS NANO 12, 4641 (2018)
  • Nogueira Juan J., Gonzalez Leticia
    Computational Photophysics in the Presence of an Environment
    ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 69 69, 473 (2018)
  • Lode Axel U. J., Diorico Fritz S., Wu RuGway, Molignini Paolo, Papariello Luca, Lin Rui, Leveque Camille, Exl Lukas, Tsatsos Marios C., Chitra R., Mauser Norbert J.
    Many-body physics in two-component Bose-Einstein condensates in a cavity: fragmented superradiance and polarization
    NEW JOURNAL OF PHYSICS 20, 055006 (2018)

Search results 1 until 30 of 49