Solvent effects on singlet/triplet splitting in donor-acceptor compounds with quantum mechanical calculations

About the group and the topic

The Quantum Chemistry (Haettig) Group is active both in applying computational chemistry methods to chemical problems as well as in the development of improved methods and programs. Applications are mostly concerned with solvation effects on electronic spectra (UV-vis, fluorescence, phosphorescence, CD, MCD, and others) and chemical reaction mechanisms e.g. for combustion or heterogeneous catalysis. On the method and code development side, the group is one of the main contributors to the TURBOMOLE program packgae and internationally known for development of a efficient implementation of the approximate coupled-cluster method CC2 for modelling electronic spectroscopies.

What they expect from students

• basic knowledge of quantum mechanics
• good background in MO theory
• should have some experience with electronic structure programs (e.g. DFT)
• should be able to work on computers with the Linux operator system
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