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Veronique Van Speybroeck has received an ERC starting grant

Veronique Van Speybroeck has received an ERC starting grant (Call ERC-2009-StG) on a subject on first principle chemical kinetics in nanoporous materials (KINPOR) (09/2009)

This project is inspired by the quest to design an optimal catalyst for a given process. Nowadays this is more an art than a science. The need for accurate rate constants is crucial to fulfil this task. Molecular modelling has become a ubiquitous tool in many fields of science and engineering, but still the calculation of reaction rates in nanoporous materials is hardly performed due to major methodological bottlenecks.

With this ERC grant Veronique Van Speybroeck will work with a team of researchers on accurate prediction of chemical kinetics of catalytic reactions taking place in nanoporous materials from first principles. Two industrially important nanoporous materials will be considered: zeotype materials including the standard alumino-silicates but also related alumino-phosphates and the fairly new Metal-Organic Frameworks (MOFs). This class of materials in which organic and inorganic moieties are linked, have astonished the zeolite community by their giant pores and huge surface area. The Center for Molecular Modeling (CMM) will provide a solid platform for undertaking the proposed research program.

Potential researchers who have already made a substantial contribution in the field of nanoporous materials and who are interested in participating in the construction and consolidation of this platform, can contact Veronique Van Speybroeck (Veronique.vanspeybroeck@ugent.be).

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http://www.ugent.be/nl/nieuwsagenda/nieuws/ercgrants.htm

Article An Ghysels selected for Virtual Journal of Biological Physics Research

'Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach', by An Ghysels, Dimitri Van Neck, Bernard R. Brooks, Veronique Van Speybroeck and Michel Waroquier, published in The Journal of Chemical Physics 130, 084107 (2009), has been selected for the March 1, 2009 issue of Virtual Journal of Biological Physics Research. The Virtual Journal, which is published by the American Physical Society and the American Institute of Physics in cooperation with numerous other societies and publishers, is an edited compilation of links to articles from participating publishers, covering a focused area of frontier research.

CMM member Hendrik De Cooman won the Young Investigator Award

(1st prize) for his talk 'Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study' at the ERR 2008 congres (The 36th annual meeting of the European Radiation Research Society, 1-4 September, Tours, France).

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