Barbara Kirchner
Prof. Dr. Barbara Kirchner
  • Clausius-Institut für Physikalische und Theoretische Chemie
  • Mulliken Center for Theoretical Chemistry
  • Faculty of Mathematics and Natural Sciences
Research topics
  • Quantum cluster equilibrium mode
  • Ab initio and traditional molecular dynamics simulations
  • Solvents and solvent effects
  • Development of tool for analyzing and visualizing trajectories
The Kirchner group models large and complex systems involving mainly liquids and their interfaces with a broad range of applications in f.e. energy devices or in finding sustainable answers to chemical solvent problems. This is tackled from different theoretical methods chosen and optimized to model natural processes as accurately as possible at the molecular level. The focus is on the quantum cluster equilibrium method, ab initio and traditional molecular dynamics simulations, and the development of tools for analyzing trajectories.
Selected publications

Brehm M, Kirchner B (2011) TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories. J. Chem. Inf. Model. 51(8):2007-2023.

Thomas M, Brehm M, Fligg R, Vöhringer P, Kirchner B (2013) Computing vibrational spectra from ab initio molecular dynamics. Phys. Chem. Chem. Phys. 15:6608-6622.

Blasius J, Ingenmey J, Perlt E, von Domaros M, Hollóczki O, Kirchner B (2019) Predicting Mole-Fraction-Dependent Dissociation for Weak Acids, Angew. Chem. Int. Ed. 58:3212-3216.

Barbara Kirchner
Prof. Dr. Barbara Kirchner
Wird geladen