K. Hemelsoet

Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study

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Conference / event / venue 

XIIth Netherlands' Catalysis and Chemistry Conference
Noordwijkerhout, The Netherlands
Monday, 28 February, 2011 to Wednesday, 2 March, 2011

Prof. Dr. ir. Karen Hemelsoet

  • Computational spectroscopy: IR, Raman and UV/Vis
  • Compound characterization using time-dependent density functional calculations (TD-DFT)
  • Ab initio modeling in heterogeneous catalysis
  • Assessment of DFT functionals
  • Ab initio study of the kinetics and thermodynamics of elementary reactions leading to coke formation
  • Coke formation: characteristics of polyaromatic hydrocarbons (PAHs)
  • Reactivity descriptors
  • Karen Hemelsoet obtained her PhD in 2007 at the Center of Molecular Modeling of the University of Ghent (Belgium), where she graduated as an Engineer in Physics in 2002. During her PhD she studied, under the supervision of Prof. Waroquier and Prof. V. Van Speybroeck, reactivity indicators and coke species using first-principle simulations. She performed a 3-month research stay in the group of Prof. L. Radom (University of Sydney, Australia), assessing different theoretical methods for use in radical hydrocarbon chemistry. After her PhD she received a post-doctoral grant from the FWO-Flanders. She stayed one-year in the group of Inorganic Chemistry and Catalysis of Utrecht University (The Netherlands) of Prof. B. Weckhuysen, focusing on computational absorbance spectroscopy involving zeolites.

    Present research interests lie in the field of computational spectroscopy, focusing on vibrational and electronic excitations. Since October 2012, she is coordinating independently all research activities related to computational spectroscopy at the CMM. The main goal is the combination of these computational spectroscopic techniques for studying various systems, such as flexible dyes and nanoporous materials. Most recently, the research is extended to solid state materials featuring fascinating luminescence behavior. She currently is (co-)author of 45 publications in international peer-reviewed journals, amongst which 2 invited review articles. She is lecturer of the elective Master course ‘Simulations and Modeling for the Nanoscale’ and co-lecturer of the Bachelor course ‘Statistical Physics and Molecular Structure’.


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