Theory and quantum-chemical modeling of open-shell systems (computational chemistry) (Z02)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2013 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 60803019

Modern computational chemistry methods based on quantum mechanical as well as classical potentials are applied to various chemical problems in close collaboration with experimentalists. The geometric and electronic structures, thermodynamic, as well as spectroscopic properties (e.g., NMR, IR, UV, EPR) of open-shell molecules and their reactions are theoretically investigated. Depending on the problem, the systems are treated in isolation, in solution by continuum or explicit solvation approaches or periodically for solids. Static (minimum structure) as well as molecular dynamics based treatments will be conducted.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 813: Chemistry at Spin Centres - Concepts, Mechanisms, Functions
• Major Instrumentation: High-performance computer cluster consisting of 12 TWIN nodes
• Applicant Institution: Rheinische Friedrich-Wilhelms-Universität Bonn
• Project Heads: Professor Dr. Thomas Bredow; Professor Dr. Stefan Grimme