Projects
Quantum chemistry methodology for the investigation of anisotropic exchange interaction in metal clusters KU Leuven
The aim of this project is to propose a methodology for the calculation and analysis of anisotropic exchange interaction in arbitrary polynuclear complexes involving lanthanide, actinide and transition metal ions. All developments will be based on the state-of-the-art quantum chemistry methods which are able to treat nowadays metal complexes of experimental relevance. First, the broken-symmetry (BS) density functional theory (DFT), which ...
Explorations in quinoline chemistry – towards the development of novel piperidine-quinoline hybrids with antimalarial activity and nitroxoline analogs with anti-tumor activity Ghent University
Quinolines are privileged scaffolds in medicinal chemistry because of the broad diversity of biological activities associated with these heterocyclic compounds. Two major fields to which quinoline chemistry is expected to contribute significantly in the future concern antimalarial studies and anticancer research. Thus, the current project aims at the synthesis of novel piperidine-quinoline hybrids with antimalarial activity and nitroxoline ...
Sustainable Chemistry Consortium - co postdoc Spearhead Cluster Policy Ghent University
The Center for Sustainable Chemistry is an umbrella organization fully supported by the Faculty of Sciences, the Faculty of Bioscience Engineering and the Faculty of Engineering and Architecture. The center wants to respond to the implementation of SusChem as the European Technology Platform for Sustainable Chemistry at the European level and the implementation of the innovation cluster policy at the Flemish level which resulted in the ...
Improving late stage functionalization of molecular scaffolds via CH activation - implementation of ultrasound and flow chemistry techniques KU Leuven
Sulfur is a ubiquitous element in physiologically active small molecules. With 259 unique FDA-approved structures, it represents more marketed therapeutics than any other third row element. Almost half of this figure comprises the sulfur atom in an oxygenated state, and this fraction spans over six different product classes. The synthesis and usage of high-oxidation-state sulfur species form the centerpiece of this thesis, on the one hand ...
Theoretical Chemistry and Computational Modelling. KU Leuven
Theoretical Chemistry and Computational Modelling (TCCM) is emerging as a powerful tool to help in the rational design of new products and materials for pharmaceutical, chemical, energy, computer, and new-materials industries. To achieve this goal, it is necessary to go beyond the traditional electronic structure studies, and merge complementary techniques that are normally not available at a single research group. The research programme of ...
Atomically Precise Multi-Metallic Catalysts Based on Earth-Abundant Metals for a Sustainable Organic Chemistry KU Leuven
The reactivity of metal catalysts is largely dependent on the ligands complexed to the metal. Several examples of long-term efforts to develop organic ligands have been reported, achieving remarkable catalytic performances in a broad range of reactions. On the other hand, the vast majority of metal-inorganic environment combinations developed are heterogeneous catalysts, which are far more difficult to study at the molecular level due to the ...
Atomically Precise Multi-Metallic Catalysts Based on Earth-Abundant Metals for a Sustainable Organic Chemistry KU Leuven
The reactivity of metal catalysts is largely dependent on the ligands complexed to the metal. Several examples of long-term efforts to develop organic ligands have been reported, achieving remarkable catalytic performances in a broad range of reactions. On the other hand, the vast majority of metal-inorganic environment combinations developed are heterogeneous catalysts, which are far more difficult to study at the molecular level due to the ...
Prebiotic chemical discovery through quantum chemistry KU Leuven
In this PhD, we will use quantum chemical methods to study chemistry relevant to the origin of life, with a particular focus on processes occurring on exoplanets. Quantum chemical computations will be used to study structures, thermodynamics, and reaction paths for chemistry involving simple nucleotide molecules and inorganic surfaces.
The application of flow-chemistry in organic synthesis: from microwave-assisted micro-flow chemistry to photo(flow)approaches KU Leuven
Continuous flow reactors (or microreactor technology) form part of a rapidly emerging research area, which has the opportunity to change the way synthetic chemistry is performed, within research and development, as well as in large-scale manufacturing. Compared to stirred batch reactors, flow reactors have significant processing advantages; including improved thermal management, better mixing, and the application of extreme reaction ...