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Research Group "Computational Physics, Universität Wien"
(Univ.Prof. Dr. Christoph Dellago)

Head of the research group:
Last name:Dellago
First name(s):Christoph
Title (leading):Univ.Prof. Dr.
Position:Arbeitsgruppensprecher und Dekan
Institution:University of Vienna
Organizational unit:Arbeitsgruppe Computational Physics, Fakultät für Physik
Street address:Boltzmanngasse 5
Postal code:1090
Assignments to Research Areas:
Research area(s):
  • Material Physics
  • Theoretical Physics
Assignments to Fields of Work According to the Austrian System of Science Areas:
Field(s) of work:
  • Materials physics (103018)
  • Theoretical physics (103036)
Data Acquisition:
Date of the data acquisition:27.05.2011
Data acquisition period:from: 2005   up to including: 2009
Research Group at the Time of the Data Acquisition:
Scientific group members:
11 Persons
Dr. Swetlana Jungblut
Dr. Ivan Coluzza
Dr. Panagiotis Theodorakis
Dr. Ernesto Borrero
Mag. Philipp Geiger
Mag. Georg Menzl
Mag. Andreas Singraber
MSc Jaffar Hasnain
Christian Leitold
Carina Karner
Philipp Gödl
Percentage project-funded:65
Scientific Output in the Above Data Acquisition Period:
H-index of the group head:28
Number of publications:48
Five most important publications:
  1. Y. Wang, S. Teitel, and C. Dellago, "Surface driven bulk reorganization of gold nanorods", Nano Letters 5, 2174 (2005)
  2. C. Dellago and G. Hummer, "Kinetics and Mechanism of Proton Transport across Membrane Nanopores", Physical Review Letters 97, 245901 (2006)
  3. J. Köfingerr, G. Hummer, and C. Dellago, "Macroscopically Ordered Water in Nanopores", Proceedings of the National Academy of the USA 105, 13218 (2008)
  4. M. Grünwald and C. Dellago, "Nucleation and growth in structural transformations of nanocrystals", Nano Letters 9, 2099 (2009)
  5. W. Lechner, C. Dellago and P. G. Bolhuis, "The role of the prestructured surface cloud in crystal nucleation", Phys. Rev. Lett. 106, 085701 (2011)
  • C. Dellago: The Raymond and Beverly Sackler Prize in the Physical Sciences awarded by Tel Aviv University, 2005
  • J. Köfinger: Bank Austria Anerkennungspreis, 2009
Five most important talks:
  1. C. Dellago: Invited Talk, March Meeting of the American Physical Society, Denver, USA, 2007
  2. C. Dellago: Plenary Talk, XIII European Conference on the Spectroscopy of Biological Molecules, Palermo, Italy, 2009
  3. C. Dellago: Invited Talk, Complex Energy Landscapes and Long Time scales, Princeton, USA, 2009
  4. C. Dellago: Invited Talk, Berkeley Statistical Mechanics Meeting, Berkeley, USA, 2010
  5. C. Dellago: Plenary Talk, Multiscale Molecular Modeling, Edinburgh, UK, 2010
Projects and Funding Granted in the Above Data Acquisition Period:
University funds:
  • Universität Wien:
Competitive projects:
  • FWF:
    Simulation of proton transport
    Laufzeit: 2004 - 2008; Mittel: 160 kEuro
  • FWF WK:
    CMS - Computational Materials Science
    Laufzeit: 2004 - 2012; Mittel: 390 kEuro
  • FWF:
    Simulation of phase transitions in soft matter systems
    Laufzeit: 2008 - 2011; Mittel: 270 kEuro
  • Jubiläumsfonds Wien:
    Self-assembly in soft matter systems
    Laufzeit: 2009 - 2011; Mittel: 30 kEuro
  • Universität Wien:
    Schwerpunktsprojekt Computational Materials Science
    Laufzeit: 2006 - 2010; Mittel: 100 kEuro
  • COST:
    Forging the Missing Link: from Molecular Simulations to Nanoscale Experiments - MOLSIMU (Austrian representative)
    Laufzeit: 2004 - 2007; mehrere Partner
  • ESF:
    Molecular Simulation in Biosystems and Materials Science - SimBioMa (Austrian repersentative)
    Laufzeit: 2006 - 2011; mehrere Partner
  • ESF:
    Exploring the Physics of Small Devices - EPSD (Austrian representative)
    Laufzeit: 2009 - 2014; mehrere Partner
Research Topics:
Current research topics:
  • Pfadsimulationen für seltene Ereignisse
  • Phasenübergänge in Nanomaterialien
  • Kolloidale Systeme
  • Wasser in Confinement (Poren)
  • Neuronale Netze
  • Protonentransfer
  • Molekulardynamik
  • Monte Carlo
Future topics (next 5 years):
  • Computersimulation von Soft Matter und Nanomaterialien
  • Machine-Learning-Anwendungen in kondensierter Materie (Strukturerkennung, Energieberechnung, Reaktionskoordinaten)
Teaching and Research Mobility in the Above Data Acquisition Period:
Doctor's theses:
4 doctor's theses
  1. Harald Oberhofer: Rare events in non-equilibrium processes and chemical reactions, 2008
  2. Wolfgang Lechner: Nucleation and defects interactions in colloidal suspensions, 2009
  3. Jürgen Köfinger: Water in nanopores, 2009
  4. Michael Grünwald: Transition path sampling simulations of structural phase transformations in nanocrystals under pressure, 2009
Diploma and master theses:
10 theses
  1. Harald Obehofer, Calculating equilibrium free energies with nonequilibrium path sampling methods, 2004
  2. Walter Weissensteiner, Proton and hydroxide transport through water-filled pores, 2004
  3. Markus Heinz, Densities of states in systems with negative specific heat, 2005
  4. Wolfgang Lechner, Helmholtz free energies from non-equilibrium, fast switching simulations, 2005
  5. Michael Grünwald, Simulation of pressure-induced structural phase transitions in semiconductor nanocrystals, 2005
  6. Philipp Geiger, Optimal protocol for fast switching non-equilibrium processes, 2008
  7. Bernhard Reischl, Rare electric field fluctuations in liquid water , 2008
  8. Georg Menzl, Collective behavior of water in carbon nanotube membranes, 2009
  9. Jaffar Hasnain, Enhanced window sampling using CUDA enabled devices, 2010
  10. Markus Weinwurm, Spectroscopy of nanopore water, 2010
International networking:
  • Andrew Ballard (incoming), University of Maryland, USA, Fulbright Fellow (2009/2010)
  • Clarion Tung (incoming), UC Berkeley, USA (2009-2011)
  • Michael Grünwald (outgoing), PhD work at UC Berkeley, USA (2008)
  • Jürgen Köfinger (outgoing), PhD work at National Institutes of Health (NIH), Bethesda, USA (2007)
  • Wolfgang Lechner (outgoing), PhD work at Columbia University, New York, USA (2008)
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