Coarse-grained Density Functional Theory
Construction of accurate force fields from ab initio data
I am interested in new methodologies to derive classical force fields by extracting the relevant information from ab initio calculations. I have contributed to efforts in this area of research for covalent interactions (https://molmod.ugent.be/publications/quickff-program-quick-and-easy-deri...) and for the construction of polarizable force fields (https://molmod.ugent.be/publications/direct-computation-parameters-accur...). My research now focuses on force fields that can reproduce non-covalent interaction energies obtained using CCSD(T)/CBS with a minimal amount of parameter fitting.
Understanding novel organosilica materials on the atomic scale
This research features an intense collaboration with Prof. Martens from the Centre for Surface Chemistry and Catalysis (COK-KULeuven). This experimental group recently succeeded in synthesizing a new class of crystalline microporous organosilica. These materials offer great promise to serve as catalysts with an operating window extended to unusually water-rich feedstocks and conditions. Using advanced ab initio methods to model organosilica, I complement and guide their experimental development by obtaining fundamental insights on the atomic scale.