The Center for Molecular Modeling is a multidisciplinary research center that is currently composed of about 35 researchers from the Faculties of Sciences (WE05) and Engineering and Architecture (EA17, EA10) of Ghent University.

The Center focuses on frontier research in six major areas - chemical kinetics in nanoporous materials, computational material research on the nanoscale, spectroscopy, many-particle physics, model development and bio- and organic chemistry. Read more

Welcome to the Center for Molecular Modeling


The European Nuclear Education Network (ENEN) Association, in cooperation with the Joint Research Centre (JRC) of the EuropeanCommission, organized the final phase of the 8th ENEN PhD Event and Prize 2014. The final phase of this PhD research... more
Dr. An Ghysels eindigde op 4de plaats tijdens de regionale voorronde van FameLab in Brussel, een wereldwijde wetenschapswedstrijd waarbij onderzoekers de uitdaging aangaan om een wetenschappelijk onderwerp dat aansluit bij hun onderzoeksgebied op... more
Nature Materials has devoted its 'Material Witness' column to an article by Kurt Lejaeghere, prof. Stefaan Cottenier and prof. Veronique Van Speybroeck in Physical Review Letters. The text of Philip Ball points out the challenges for computational... more
PhD student Lennart Joos presented a talk at TEDxFulbright in Washington DC on April 5 2014. Lennart is currently residing at UC Berkely on a Fulbright Scholarship. Coincidentally, the theme of the TEDx event is dare to think, the slogan of his Alma... more
S. Wouters, W. Poelmans, P. W. Ayers, D. Van Neck
Computer Physics Communications , 185 (6) 1501-1514 , 2014 , Published


First principle chemical kinetics in nanoporous materials

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.

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New A1-publications

A. Bakaev, D. Terentyev, X. He, D. Van Neck , Journal of Nuclear Materials , 455 5 , 2014
A. Bakaev, D. Terentyev, X. He, E. Zhurkin, D. Van Neck , Journal of Nuclear Materials , 451 82 , 2014
G. Bonny, D. Terentyev, A. Bakaev, P. Grigorev, D. Van Neck , Modelling and Simulation in Materials Science and Engineering , 22 053001 , 2014

Press releases

Nobelprijs Chemie: UGent is verheugd om erkenning computationeel onderzoek op moleculaire schaal
→ Het Centrum voor Moleculaire Modellering van de UGent is zeer verheugd met de recente erkenning die te beurt viel aan Nobelprijswinnaars... more
Wetenschappers ontwikkelen geavanceerde materialen voor vernietiging van stikstofoxiden
→ Wetenschappers van de UGent en KU Leuven ontdekten een manier om de uitstoot van stikstofoxiden drastisch te verminderen. Heteropolyzuren... more