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, EA20) 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 article entitled “Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics” has been accepted for publication in Chemistry – a European Journal. The manuscript was ranked top... more
On Friday March 13 2015 the ERC has announced the winners of the ERC Consolidator grants (call 2014). ERC Consolidator Grants are designed to support researchers at the stage at which they are consolidating their own independent research team or... more
We recently published a review article on "First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study" in Chemical Society Reviews. The paper gives an overview of various methods to calculate the kinetics of... more
The CMM is participating in an EC-funded European Training Network called DEFNET, running from January 2015 until December 2018. This Marie Skłodowska-Curie H2020 scheme. The project is part of the European Training Network ("DEFect NETwork... more

Cover image

H. Goossens, T.S.A Heugebaert, B. Dereli, M. Van Overtveldt, O. Karahan, I. Doğan, M. Waroquier, V. Van Speybroeck, V. Aviyente, S. Catak, C.V. Stevens
European Journal of Organic Chemistry, 2015 (6), 1211–1217, 2015, 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

K. De Nolf, R.K. Capek, S. Abé, M. Sluydts, Y. Jang, J.C. Martins, S. Cottenier, E. Lifshitz, Z. Hens, JACS (Journal of the American Chemical Society), 137 (7), 2495–2505, 2015
S. Wouters, W. Poelmans, S. De Baerdemacker, P.W. Ayers, D. Van Neck, Computer Physics Communications, 191, 235-237, 2015
P. Claeys, S. De Baerdemacker, M. Van Raemdonck, D. Van Neck, Physical Review B, 91 (15), 155102, 2015

Press releases

Nieuwe UGent-technologie laat toe kunststoffen eenvoudig op te bouwen, te herstellen en te recycleren
→ UGent-chemici hebben een strategie ontwikkeld om chemische bouwstenen en grondstoffen, bijvoorbeeld van kunststoffen, aan elkaar te koppelen... more
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