Nettsider med emneord «Quantum technologies»

For organometallic complexes to be useful as photosensitizers, it is important to know how the electron densities in the excited states are distributed in the molecular structures. In order to gain detailed insight into the electronic structures of the complexes, computational investigations were performed.

Recent advances in ultrashort laser technology allow us to probe and potentially control molecules and chemical reactions at the level of electrons.

Gold complexes are synthesized for catalytic applications. The structures, bonding, and reactivities of the complexes are investigated using computational methods, primarily Density Functional Theory (DFT).

The conversion of CO2 to fuels using renewable energies involves catalysts that require further optimization for their large-scale implementation. In this project, DFT methods and microkinetic models are used to gain quantitative insight into the mechanism of these reactions and the steps governing catalytic activity and selectivity.

The selective methane oxidation to methanol represents a critical challenge due to the difficulty in activating the strong C−H bond of methane, preventing methanol oxidation. In this project, single-site catalysis based on metal organic frameworks (MOFs) will be developed taking natural enzymes based on copper as inspiration.