For a new publication, titled "Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study", in the ChemPhysChem Journal (Impact factor 3.144), the CMM made the cover for the... more
Shape selective C-H activation using Molecular Palladium in Zeolites An international collaborative study led by the Centre for Membrane separations, Adsorption, Catalysis and Spectroscopy for Sustainable Solutions (cMACS) at KU Leuven, in... more
An international study led by the Chemistry Department at University College London (UCL) in collaboration with the Center for Molecular Modeling (CMM) at Ghent University and the Central Laser Facility (CLF) has made a new and unexpected... more
Quantum Matters/Meet the Modelers: een informele avond met de doctoraatsstudenten, postdocs, professoren en alumni van het Centrum voor Moleculaire Modellering (CMM). Heb je interesse in fundamenteel onderzoek, maar vraag je je soms... more


On monday, 25th of November 2019, Prof. Ilja Siepmann will present a lecture entitled Predictive modeling of Adsorption in nanoporous materials: high-throughput screening, machine learning and first principles simulations at CMM in Auditorium A.03... more
          On November 4th and 5th, the Center of Molecular Modelling (CMM) organized two inspiring team days in ‘Strandhotel Westduin’ in Vlissingen at the Dutch coast... more
  New insight in the impact of the crystal size on the flexibility of nanostructured materials can aid the development of ideal nanosensors. "Crystals are like people, it is the defects in them which tend to make... more
The ChemCatChem journal, one of the premier journals in the field of catalysis, highlights the strong contributions of women-lead research groups in Catalysis Science. They placed 67 strong female researchers in the picture in a special issue:... more
Traditionally, The Research Foundation - Flanders (FWO) distributes the FWO yearbook in the run-up to the Flemish and federal elections, a memorandum in which the FWO gives their idea on fundamental research in the next policy period. Veronique... more
A large international study led by the Centre for Membrane Separations, Adsorption, Catalysis, and Spectroscopy for Sustainable Solutions (cMACS) at KU Leuven (Dr. Julian A. Steele, Prof. Maarten B. J. Roeffaers, and Prof. Johan Hofkens) and with... more
Matter devoted one of its first previews to highlight our recently published article providing an interactive machine learning approach to predict the mechanical stability of metal-organic frameworks. The preview, written by prof. Randall Q.... more
The MOFSIM2019 workshop on April 10-12, 2019 in Ghent, Belgium was attended by over 110 modelers, including Ph.D. students, postdoctoral, senior researchers, as well as renowned experimentalists in the field of metal-organic frameworks (MOFs) and... more
While metal-organic frameworks (MOFs) form promising materials to extract water from the air in the desert, to store dangerous gases or to power hydrogen-based cars, they are often very fragile. In collaboration with the University of Cambridge,... more
Steven Vandenbrande successfully defended his PhD on May 8th, 2019. His dissertation entitled 'Understanding Noncovalent Interactions in Force Fields through Quantum Mechanics: Application to Gas Adsorption in Metal-Organic Frameworks',... more
Prof. dr. ir. Veronique Van Speybroeck is one of the speakers at the UK Catalysis Hub Spring Conference 2019, taking place on May 2nd... more
Prof. An Ghysels will give a talk entitled 'Moleculair gedrag berekend' ('Molecular behavior calculated'), the Pint of Science Festival 2019, as part of the session 'Dr computer and Dr robot to the ER'. 20 May 2019, Start 19:30 Doors open 30min... more
Former CMM member Pieter W. Claeys has been selected to participate in the 69th Lindau Nobel Laureate Meeting. From 31 June to 5 July he will be joining almost 600 other young scientists in Lindau, Germany, to discuss physics and attend lectures,... more
On Feb 5th, 2019, Prof. Van Speybroeck gave an Albert J. Moscowitz Memorial Lecture at the University of Minnesota about unraveling complex chemical and physical transformations in nanoporous materials at operating conditions. The Albert J... more


Researchers of the Center for Molecular Modeling (Ghent University) investigated how so-called metal-organic frameworks breathe as it gets hotter or colder. Using advanced computer simulations, they found that the temperature at which these... more
Op woensdag 31 oktober hebben Annelies Coene (EA08), Lode Daelemans (EA11) en Sven Rogge (CMM, EA17) het beste van zichzelf gegeven in de halve finale van de Vlaamse PhD Cup. 16 kandidaten hebben die avond hun jarenlange doctoraatsonderzoek... more
How to introduce the results of your Ph.D. research to a broad audience? With this question in mind, the jury of the Flemish PhD Cup 2018, an initiative of Scriptie vzw, invited 16 young doctors to present their research for a wide audience. Sven... more
Dr. Evgeny A. Pidko (TU Delft, The Netherlands) will present the lecture 'On the validity of the “single site” concepts in homogeneous and heterogeneous catalysis' on November 14th at 11h00 at the Center for Molecular Modeling.
(18-09-2018) The Center for Molecular Modeling warmly welcomed professor Alexandre Tkatchenko to give a lecture and promote the exchange of ideas with young researchers within the frame of the New Horizon Lectures organized by the Solvay Institutes... more
On September 10, 2018, Prof. Van Speybroeck, received the MCEC 2018 lecture award during a symposium honoring her contributions to the understanding of catalytic phenomena making use of theoretical methods. In September 2018, she has visited... more
On August 13, 2018, professor Veronique Van Speybroeck (Center for Molecular Modeling, faculty of Engineering and Architecture) was nominated as a ChemPubSoc Europe Fellow, the highest distinction awarded by ChemPubSoc Europe. She received this... more
Ghent University researchers used computer simulations to discover a new material that efficiently converts methanol into building blocks for fuels and plastics. This conversion has the potential to replace traditional petrochemical processes based... more
On Friday June 8 at 10.30 am, Jack D. Evans will present his work on 'Computational and Experimental Investigations of the Negative Gas Adsorption Phenomenon' in lecture room Shingo, for which an abstract can be found below. Jack is a computational... more
PhD students and postdocs present their work to Prof. Alexandre Tkatchenko from Center for Molecular Modeling on Vimeo. Prof. Alexandre TKATCHENKO will give a lecture entitled 'Bridging the accuracy of quantum mechanics with efficiency of... more
On Wednesday May 2 2018 Prof. Bartolomeo Civalleri of the University of Torino, Italy, will give a lecture entitled 'Large scale hybrid HF/DFT calculations for solids with the CRYSTAL code' at the Center form Molecular Modeling. @ Auditorium... more
Dr. Francois Xavier Coudert from Chimie Paris Tech will give a lecture entitled 'Complex behaviour of fluids in confined spaces of soft porous materials' at the Center for Molecular Modleing on April 25 2018 at 10:00 - Room Shingo, Technologiepark... more
Prof. Jin-Chong Tan will give a lecture entitled 'Establishing Connections Between Framework Dynamics and Elasticity of MOFs' on Tuesday April 24 2018 at 10:00 at Room Shingo, Technologiepark 903, 9052 Zwijnaarde.
(15-01-2018) Door een ingenieuze toepassing van thermodynamica en computersimulaties op de nanoschaal is een groep wetenschappers van de UGent erin geslaagd om het ademend gedrag van metaal-organische roosters te ontrafelen. Dit onderzoek,... more


In recent years, the Center for Molecular Modeling has spearheaded the development of a computational protocol to reliably model the mechanical stability of soft materials such as metal-organic frameworks. The result of this effort recently... more
“Modelling and Simulation in the Science of Micro- and Meso-Porous Materials” was edited by Richard Catlow, Veronique Van Speybroeck and Rutger van Santen and covers cutting-edge topics in the fascinating field of micro- and meso-porous science... more
CMM's publication entitled "Nature of active sites and beneficial influence of water in the catalysis of Fischer esterification" by Chiara Caratelli, Julianna Hajek, Francisco G. Cirujano, Michel... more
Prof. V. Van Speybroeck is co-chair of the 14th European Conference on Catalysis, EuropaCat 2019, which will be held in Aachen, Germany from 18-23 August 2019. The scientific programme of EuropaCat2019 will reflect the overall theme Catalysis... more
Marie Skłodowska-Curie fellowships The Center for Molecular Modeling is open to host potential MSCA Individual Fellowships, provided your research topic fits into our active research lines and provided you have a proven excellent track record.... more
Prof. Veronique Van Speybroeck praat met Zijne Majesteit de Koning in het voorprogramma van Uni Ducenti / Doctoraatsstudent van het Centrum voor Moleculaire Modellering, Kevin Hendrickx dirigeert ensembles van Gent en Luik in Bozar / De koren... more
While metal-organic and covalent organic frameworks are still in their infancy compared to zeolites, their versatility and nearly unlimited tunability endow these materials with an enormous potential as heterogeneous catalysts. In a recent review,... more


On Friday December 2 2016 Rich Pastor from the National Institutes of Health (NIH), Washington DC, is visiting the CMM. He will a give a talk entitled 'Simulation of curvature induction and membrane disruption by antimicrobial peptides'. Rich... more
Dr. Kurt Lejaeghere is nominated for the EOS Pipet 2016 award, an initiative of EOS Science Magazine, highlighting the most promising young scientists of the year. The nomination follows Kurt's paper in Science, entitled 'Reproducibility in density... more
On September 26 2016 Prof. Chris G. Van de Walle (Materials Department, University of California, CA, USA) will give a lecture entitled 'Hydrogen interactions with materials: from semiconductors to hydrogen storage'. When: September 26 2016 at... more
On August 23 2016 Aliezer Martinez (University of Havana, Cuba) will give a seminar at the Center for Molecular Modeling entitled 'Molecular adsorption and isomerization on nanostructured surfaces'.
Dr. Lennart Joos has been featured in EOS Magzine as expert in the field of carbon capture and storage. The article, entitled 'Machines halen koolstof uit de lucht', written by Dieter De Cleene, is published in issue 5 (2016). http://scienceshop.... more
On September 15 2016 at 10 AM Dr. Céline Chizallet (IFP Energies nouvelles, France) will give a lecture entitled 'Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage... more
On June 17 2016 at 10 AM Dr. Eduardo Coutiño (KULeuven) will give a lecture entitled 'Synthesis and characterization of highly luminescent silver clusters stabilized in microporous materials' at the Center for Molecular Modeling in the framework of... more
Coordinated by the Center of Molecular Modeling, a large grassroots collaboration involving over 30 universities and institutes was able to prove the equivalence of density-functional theory (DFT) results independent of the used software package.... more
On January 14, 2016, Prof. Monique van der Veen will give a lecture entitled 'Unravelling the photo-excited charge transfer and photocatalytic functioning of metal-organic frameworks' in Auditorium


"Eigenvalue-based determinants for scalar products and form factors in Richardson–Gaudin integrable models coupled to a bosonic mode" has been selected as editor's pick by the Journal of Physics A: Mathematical and Theoretical. Read the interview... more
'Opvang en opslag van CO2 dichterbij' Bron: 'Gentse onderzoekers realiseren doorbraak voor CO2-filter' Bron: 'Spons voor kooldioxide' Bron: 'Universiteit Gent ontwikkelt spons die CO2 goedkoper uit... more
The Center for Molecular Modeling collaborated with the University College of London on a special-issue Chemical Society Review entitled "Advances in theory and their application within the field of zeolite chemistry". The review describes the... more
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


Link naar nieuwbericht op Foto © UGent, foto Hilde Christiaens
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
(27-02-2014) De Boston Consulting Group Strategy Cup werd dit jaar gewonnen door een team UGent-studenten. Proficiat aan Lena Kalingondo, Bram De Ruyck, Sven Rogge en Heleen Steuperaert. Afgelopen week gaven meer dan 1.200 Belgische studenten het... more
(16-12-2013) Prof. Veronique Van Speybroeck is verkozen tot nieuw lid van de Koninklijke Vlaamse Academie van België voor Wetenschappen en Kunsten, meer specifiek in de Klasse van de Natuurwetenschappen. Haar onderzoeksgroep is ingebed in het... more


Prof. Dr. Anastassia Alexandrova Department of Chemistry and Biochemistry, University of California, Los Angeles and California NanoSystems Institute Sub-nano cluster materials: motors, catalysts, and more October 18, 2013, at 11h30 Room... more
Dr. P. Limacher The Ayers group, Department of Chemistry, McMaster University, Hamilton, Ontario, Canada Accurate Bond Dissociation Curves at Mean-Field Computational Cost: Describing Strongly Correlated Systems with Nonorthogonal Geminals... more
Prof. Dr. Piotr Spiewak Warsaw University of Technology (WUT) / Faculty of Materials Science... more
Prof. Dr. Thomas Junkers Institute for Materials Research, Polymer Reaction Design Group, Universiteit Hasselt, Belgium Precision polymers with controlled architecture and functionality June 14, 2013, at 11h30 Ghent University,... more
Lennart Joos presented his PhD research on the TEDx Ghent auditions and was selected as a speaker for the TEDx meeting in June 22. In a six-minute talk, he demonstrated how a superacid has the potential to remove the hazardous NOx from exhaust... more
Prof. Dr. Guillaume Maurin Head of the Group DAMP 'Dynamics... more
Prof. Dr. Talid R. Sinno Department of Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia,USA THE ENERGY LANDSCAPE AS A TOOL FOR ANALYZING MICROSTRUCTURE IN CRYSTALS AT HIGH TEMPERATURE January 31, 2013, at 10h00... more


Professor Michel Waroquier of Gent University (CMM) and Mozambican writer and academic John Paul Borges Coelho were rewarded the title of doctor Honoris Causa from the University of Aveiro (UA) at the ceremony marking the 39th anniversary of the UA... more
The CMM represented Ghent University in the video shown on the inauguration of the Tier1, the Flemish Super Computer. The video can be seen on
Dr. Gerd Steinle-Neumann Bayerisches Geoinstitut, Germany Electrical and thermal conducticity of metallic liquids at high pressure from ab-initio computations December 13, 2012, at 11h00 Ghent University, Technologiepark 914 (Room SYSTeMS),... more
Dr. German Sastre Universitat Politècnica de València, Spain Hydrogen adsorption in metal-organic frameworks November 6, 2012, at 11h30 Ghent University, Technologiepark 903 (Room Shingo), Zwijnaarde Lecture in the framework of IAP P7/05... more
Dr. Michael Fischer University College London Modelling gas separation in zeolites and MOFs: Understanding the role of pore topology and specific interaction sites November 23, 2012, at 11h00 Ghent University, Technologiepark 913 (... more
On Thursday 6/9 a one day workshop on Recent Developments in Green's Function Methods is organized by the CMM at Campus Ardoyen, building 903, room Shingo. Speaking are Peter Schuck, Arturo Polls, Carlo Barbieri, Matthias Degroote, Vittorio Somà,... more
De Jozef Plateauprijs wordt jaarlijks uitgeschreven en bekroont een master scriptie die aan de Faculteit Ingenieurswetenschappen en Architectuur van de Universiteit Gent werd uitgevoerd. De Jozef Plateauprijs 2012 werd uitgereikt aan: ir. Thierry... more


De Koninklijke Vlaamse Academie van België voor Wetenschappen en Kunsten (KVAB) heeft afgelopen zaterdag 10 december de Laureaten van de Academie bekendgemaakt voor het jaar 2011. De titel van Laureaat is de hoogste onderscheiding die de Academie... more
Four CMM-members participated in this year's edition of the IE-prizes. The IE-prizes are a yearly competition organized by AIG, in which graduated engineering master students have to convince a jury of the relevance and quality of their thesis work... more
This Symposium will be organized by Ghent University and the Free University of Brussels under the auspices and with the financial support of the Research Foundation-Flanders (FWO-Vlaanderen). In 1996 a Scientific Research Network on "Quantum... more
Ir. Kristof De Wispelaere has been rewarded with the Solvay Prize for his Master Thesis ‘Ab initio studie naar de deactivering van zeoliet- en zeotypekatalysoren in het MTO proces’, supervised by Prof. Van Speybroeck and Prof. Waroquier. Within this... more
The price has been awarded by FWO and F.R.S. / FNRS. Read the news item on the FWO site. The Umicore press release (*.pdf) is attached below.
The CMM is co-organiser of ICTAC-14 together with TUEindhoven. Chair is Prof. R. van Santen and vice-chair Prof. M. Waroquier. Prof. V. Van Speybroeck is member of the Organizing Committee. CMM-postdocs Dr. Toon Verstraelen, Dr. Karen Hemelsoet and... more


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... more
On behalf of the Ulderico Segre Family, GIRSE annouced that the first edition of the SEGRE PRIZE has been awarded ex-aequo to Dr. Reinout Declerck of the University of Gent (Belgium) for his Doctoral Thesis 'Development and Implementation of... more
'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... more


(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,... more