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Prof. Dr. Barbara Kirchner

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Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry

[Universit├Ąt Bonn]

Research areas: Quantum Cluster equilibrium model, Ab initio and Traditional Molecular Dynamics Simulations, Solvents and Solvents Effects

http://www.math-nat-fakultaet.uni-bonn.de/Wob/images/33630625.pdf  promotion regulations at the faculty of mathematics and natural sciences

 

Our research deals with applications of traditional theoretical chemistry methods ranging from molecular dynamics simulations based on force fields to first-principles quantum chemistry which is necessary in order to model the microscopic behaviour of chemical processes in condensed (liquid) phase resembling laboratory conditions and natural processes as closely as possible. Ab initio molecular dynamics (AIMD) simulations and the quantum cluster equilibrium (QCE) method are important bridges between these traditional methods. We developed free source codes, e.g., TRAVIS ("TRajectory Analyzer and VISualizer", Spectroscopy in solution or dynamical systems), Peacemaker (QCE) and for-pleasure (standard AIMD and floating orbitals). Calculations in our group are carried out on associated liquids, solvent effects, in particular novel solvents like ionic liquids (ILs) which play an important role in green chemistry and their influences on (catalytic) reactions and gas (CO2) absorptions as well as in energy applications.

 

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3rd IMPRS-RECHARGE Conference

Exploring Reactivity with Spectroscopy
May 19th-21st, 2021
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