Ab-Initio Calculation of Properties and Reactions in Ground and Excited States (Q04)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2016 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 259079535

The project focuses on the systematic quantum chemical investigation of structure, properties and reactivity of monomer building blocks in order to contribute to the well-directed functionalization of soft matter. The research tasks range from the investigation of reactions for the synthesis of sequentially controlled polymers and covalent organic frameworks (COFs) to the investigation of optical and catalytic properties of building blocks in polymer-dye-conjugates and metallopolymers, respectively.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1176: Molekulare Strukturierung weicher Materie
• Major Instrumentation: Computercluster
• Instrumentation Group: 7030 Dedizierte, dezentrale Rechenanlagen, Prozeßrechner
• Applicant Institution: Karlsruher Institut für Technologie
• Project Head: Dr. Angela Bihlmeier