Analytical and Diagnostic MethodsChemistry and Chemical Processes
Development and application of quantum-chemical, molecular and materials simulations to predict structure, spectroscopic parameters, sorption processes and properties of inorganic, hybrid and bioinorganic systems. Collaboration may include modelling of NMR/EPR/X-ray spectra, support for interpretation of experimental data, screening of material candidates and reduction of experimental risk in the development of new materials or chemical processes.