Johannes Kästner
Johannes Kästner (* 1978 in Vienna ) is an Austrian chemist and professor of theoretical chemistry at the Faculty of Chemistry at the University of Stuttgart .
Life
From 1996 to 2001 Kästner studied technical chemistry at the Technical University of Vienna . He did his doctorate in 2004 under Peter Blöchl in the physics department of the Clausthal University of Technology with the simulation of the reaction mechanism of the enzyme nitrogenase . This was followed by postdoc stays from 2004 to 2006 with Walter Thiel at the Max Planck Institute for Coal Research and 2006 to 2008 at the Daresbury Laboratory in Warrington, Great Britain. In 2008, Kästner switched to a junior professorship at the University of Stuttgart, where he completed his habilitation in 2014 and was appointed W3 professor in the same year in the tenure-track process.
Create
Kästner conducts research in the border area between theoretical chemistry and physics and examines chemical reactivities in chemistry , biochemistry and astrochemistry . He mainly uses methods of quantum chemistry and molecular dynamics , density functional theory and QM / MM. His work on the tunnel effect is funded by the European Research Council (ERC) with a Consolidator Grant.
Selected contributions to method development:
- Umbrella Integration, a method for analyzing umbrella sampling simulations that enables calculation of the free energy.
- To simulate the tunnel effect in chemical reactions, he modified the instanton theory to increase its efficiency and accuracy.
- Main author of the open source package DL-FIND, which, in addition to geometry optimization and various path search algorithms, mainly allows the calculation of reaction rates .
- Kästner's developments on the QM / MM method are incorporated into the ChemShell package.
Selected applications:
- Astrochemistry: Formation of H 2 and water in the interstellar medium .
- Reaction mechanisms of different enzymes, mostly investigated with the QM / MM method.
- catalysis
Awards
- 2012: Hans GA Hellmann Prize
- 2015: OYGA Award from the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Israel.
Fonts
- Jan Meisner, Johannes Kästner: The tunnel effect of atoms in chemistry . In: Angewandte Chemie . tape 128 , no. 18 , March 15, 2016, p. 5488-5502 , doi : 10.1002 / anie.201511028 .
- Johannes Kästner, Walter Thiel : Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: Umbrella Integration . In: The Journal of Chemical Physics . tape 123 , no. 14 , 2005, 144104, doi : 10.1063 / 1.2052648 .
- Johannes Kästner, Joanne M. Carr, Thomas W. Keal, Walter Thiel , Adrian Wander, Paul Sherwood: DL-FIND: an Open-Source Geometry Optimizer for Atomistic Simulations . In: Journal of Physical Chemistry A . tape 113 , no. 43 , July 28, 2009, p. 11856-11865 , doi : 10.1021 / jp9028968 .
Web links
Individual evidence
- ↑ Stuttgarter Zeitung of April 12, 2015
- ↑ J. Kästner: Umbrella Sampling . In: WIREs Computational Molecular Science 1, 932 (2011). doi : 10.1002 / wcms.66 .
- ↑ DL-FIND
- ↑ ChemShell
| personal data | |
|---|---|
| SURNAME | Kästner, Johannes |
| BRIEF DESCRIPTION | Austrian chemist and professor of computational chemistry |
| DATE OF BIRTH | 1978 |
| PLACE OF BIRTH | Vienna |