Ab-initio modeling of free-radical irradiated defects in molecular crystals: determination of EPR-related quantities and characterization of the radiation chemistry.

Accurate models to predict the kinetics of chemical reactions that occur in extended molecular systems.

Accurate theoretical determination of spectroscopic parameters in periodical molecular systems.

Accurate theoretical models for the prediction of magnetic resonance spectroscopic parameters in extended molecular systems

Evolutionary analysis of transcriptional regulation in plants and other eukaryotes.

FWO Junior Visiting Postdoctoral Fellowship Laura Hermosilla

In Silico Materials Design and experimental validation for novel optical coatings

Model-based synthesis of new zeolite materials via aggregation of precursors and nanoparticles

Modeling of diffusion and reaction kinetics in nanoporous materials.

Molecular modeling of industrially relevant aspects of free radical polymerization mechanisms.

Supramolecular Functional Systems

Ab initio study on the reactivity of supramolecular structures in zeolites

Chemical reactivity from an ab initio molecular dynamics and Density Functional Theory perspective: Methodological aspects and applications in organic, inorganic and biochemistry

Molecular modeling of paramagnetic radiation-induced defects in solids

Rational design of microporous catalysts using molecular modelling

Role of solvent effects on the propagation kinetics in free radical polymerization reations