Prof. Dr. rer. nat.

Johannes Kästner

Board of Directors, Principal Investigator (EXC), Fellow (SC)
Institute of Theoretical Chemistry

Contact

+49 711 685-64473

Website

Pfaffenwaldring 55
70569 Stuttgart
Germany
Room: 01.837

Subject

  • Atom tunneling in Chemical reactions
  • Instanton Theory
  • Biochemical QM/MM Simulations
  • Catalysis

Selected Publications

  1. J. Meisner and J. Kästner. “Atom Tunneling in Chemistry”. In: Angewandte Chemie International Edition 55.18 (2016), pp. 5400–5413.
  2. L. Nunes dos Santos Comprido, J. E. M. N. Klein, G. Knizia, J. Kästner, and A. S. K. Hashmi. “The Stabilizing Effects in Gold Carbene Complexes”. In: Angewandte Chemie International Edition 54.35 (2015), pp. 10336–10340.
  3. S. Roy and J. Kästner. “Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations”. In: Angewandte Chemie International Edition 55.3 (2015), pp. 1168–1172.
  4. J. Kästner. “Theory and Simulation of Atom Tunneling in Chemical Reactions”. In: Wiley Interdisciplinary Reviews: Computational Molecular Science 4.2 (2014), pp. 158–168.
  5. J. Kästner. “Umbrella Sampling”. In: Wiley Interdisciplinary Reviews: Computational Molecular Science 1.6 (2011), pp. 932–942.
  6. J. B. Rommel, T. P. M. Goumans, and J. Kästner. “Locating instantons in many degrees of freedom”. In: Journal of Chemical Theory and Computation 7.3 (2011), pp. 690–698.
  7. J. B. Rommel and J. Kästner. “The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations”. In: Journal of the American Chemical Society 133.26 (2011), pp. 10195–10203.
  8. T. P. M. Goumans and J. Kästner. “Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space”. In: Angewandte Chemie International Edition 49.40 (2010), pp. 7350–7352.
  9. J. Kästner, H. H. Loeffler, S. K. Roberts, M. L. Martin-Fernandez, and M. D. Winn. “Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics”. In: Journal of Structural Biology 167.2 (2009), pp. 117–128.
  10. J. Kästner and W. Thiel. “Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration””. In: The Journal of Chemical Physics 123.14 (2005), p. 144104.

Working Experience

  • since 2014 Professor for Computational Chemistry (W3), Institute for Theoretical Chemistry and Stuttgart Centre for Simulation Science, University of Stuttgart
  • 2008–2014 SimTech Junior Professor (tenure track), Institute for Theoretical Chemistry and Stuttgart Research Centre for Simulation Technology (SimTech), University of Stuttgart
  • 2006–2008 Research scientist in the Scientific Computing Department at Daresbury Laboratory of the STFC, UK
  • 2007 Promotion to senior research scientist
  • 2004–2006 Postdoctoral researcher, Max-Planck-Institute for Coal Research, Mülheim an der Ruhr
  • 2001–2004 Researcher at the Institute for Theoretical Physics, Clausthal University of Technology
  • 2004  Ph.D. degree with honors (summa cum laude) in theoretical physics with Peter E. Blöchl, Clausthal University of Technology, Institute of Theoretical Physics
  • 2001 Master's degree (with honors) in chemistry with K.H. Schwarz, Vienna University of Technology, Institute of Physical and Theoretical Chemistry (now Institute of Materials Chemistry)
  • 1997–2001 additionally study of physics
  • 1996–2001 Study of Chemistry ("technische Chemie"), Vienna University of Technology

Academic Studies and Degrees

  • 2014 Habilitation in Theoretical Chemistry, University of Stuttgart
  • 2004 Dr.rer.nat., Faculty of Physics, Clausthal University of Technology
  • 2001 Dipl.-Ing., Chemistry, University of Technology, Vienna, Austria
  • 1996–2001 Studies of Chemistry, University of Technology, Vienna, Austria
  • 2015 ERC Consolidator Grant “Atom-Tunelling in Chemistry”
  • 2015 OYGA Award of the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Israel
  • 2014 Offer for a W2-professorship in Theoretical Chemistry at the University of Technology Braunschweig (declined)
  • 2012 Hans G.A. Hellmann prize of the German Arbeitsgemeinschaft für Theoretische Chemie
  • since 2015: Member of the Directorate DFG SFB 716 “Particle Simulation”
  • Member of the Program Committee of the XVIIIth International Workshop on Quantum Atomic and Molecular Tunneling in Solids and other Phases, 2017, Madison, Wisconsin, USA
  • 2014: Organizing committee of the CECAM-workshop 1023 “Biological molecules under non-natural conditions”, Stuttgart
  • 2013: Member of the scientific program committee of the session “Biochemical Simulations and Soft Matter” of the conference PARTICLES 2013 in Stuttgart
  • since 2012: Coordinator of Project Network 2 of EXC 310
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