Analysis of Functional Compounds

Analysis of Functional Compounds

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We have been involved in the development of tailored approaches for the study of various compounds. Recent projects in collaboration with other groups have, for example, concerned the investigation of electronic communication in dirhenium complexes, photoinduced proton-coupled electron transfer, and the development of refinement procedures for improved agreement of computational models and experimental data using e.g. X-ray absorption and Moessbauer spectroscopy. Other directions have concerned the calculation of properties using high-performance ab initio molecular dynamics, investigation of entire reaction pathways using complete active space calculations or machine learning.

 

Selected Publications