Projects
Theoretical treatment of Auger decay and related processes with non-Hermitian quantum chemistry KU Leuven
X-ray spectroscopies are of growing interest to different areas of chemical research. These techniques rely on the interaction of x rays with matter, which creates electronic states with core vacancies. A characteristic feature of these electronic states is their instability towards loss of electrons, which is termed Auger decay. Auger electron spectroscopy, which analyzes the emitted electron, enables a very detailed characterization of ...
Supramolecular Chemistry and Materials KU Leuven
This scientific community aims at coordinating the research that is done in the domain of supramolecular chemistry and materials at a number of Flemish universities, complemented with a number of international expert groups. As a result, the collaboration and synergy between the partners will be strengthened, further advancing the strength of Flanders in this research area. The specific scientific research topics of the cooperation are ...
Computational Modelling of Catalytic Reactions in Organometallic Chemistry KU Leuven
Computational chemistry has recently become a widely used tool in nearly all subdisciplines of chemistry. The aim of our research will be to apply the multidisciplinary computational techniques to gain mechanistic insight into catalytic reactions in organometallic chemistry. The hydroformylation reaction with cobalt catalysts has been the subject of numerous experimental as well as computational studies. However, the detailed and deeper ...
Unveiling the defect chemistry of doped Zinc oxide semiconductors towards improved photocatalytic performance in hydrogen production. Hasselt University
High-end molecular dynamics simulations combined with click chemistry synthesis to develop novel therapeutic compounds starting from small molecule fragments. University of Antwerp
Characterization of microbial communities in floral nectar and assessing their impact on nectar chemistry and performance of biological control agents of pest insects. KU Leuven
Biological control exploiting natural enemies such as predatory insects (i.e. insects feeding upon other insects) and parasitoids (i.e. insects that lay eggs on or in other insects, eventually killing them) has become increasingly important in insect pest management. However, success of biological control involving predators and parasitoids largely depends on carbohydrate food availability, because most of these biocontrol agents depend in ...
Theoretical Chemistry of Unbound Electrons KU Leuven
T-CUBE aims at the theoretical modeling of chemistry involving the continuum. Traditionally, chemistry has been concerned with electrons that remain bound to the nuclei during a reaction. However, in many settings that deal with X rays or plasma, electrons can enter and leave the system; they are unbound.
Most theoretical approaches for unbound electrons are not applicable to extended systems in complex environments. As a ...
Automation techniques for exploring potential energy surfaces of chemical reactions with quantum chemistry KU Leuven
Due to the large chemical space in which realistic multi-step chemical transformations take place, the exhaustive exploration of the region of this space that is relevant for the full description of this transformation, including locating all relevant intermediates and transition states, is a very hard task to perform. Not only the computational time needed is large, but also the amount of user time needed to set up and analyze calculations ...