Vacancies in the field of operando modeling of zeolite catalyzed reactions

The research group of Prof. Van Speybroeck, which is embedded within the multidisciplinary Center for Molecular Modeling, is looking for highly motivated and creative PhD candidates in the field of operando modeling of zeolite catalyzed reactions for industrially important processes. We are actively working on processes that will facilitate the transition from an oil based economy towards more sustainable chemical processes. Within this context we have a proven track record on the methanol to olefin process and alkene cracking and we are furthermore developing activities in the CO2 to hydrocarbons process and biomass conversion. To maintain our excellence level in these areas we are looking for new motivated researchers to join our team. All the projects are performed within an active network of prominent experimental partners. For all these chemical processes we aim to describe reactions and intermediates at operating conditions, thus at realistic working temperatures, loadings within the pores… To pursue these goals, we have developed a branch of first principle molecular dynamics methods that is recognized at the international level. You will be embedded within the Catalysis @CMM hub which is internationally recognized.

Go to: PhD positions | Postdoctoral positions | How to apply?

Vacant projects for PhD positions

1 PhD position in the topic:

'Zeolite-induced shape-selectivity for waste-free, highly regioselective catalytic arylation or alkenylation of aromatic C-H bonds'

Main host institution: Center for Molecular Modeling (CMM), UGent with Prof. Van Speybroeck. This is a position within the framework of a joint project with Prof. Dirk De Vos (KULeuven)

Within this project metal containing zeolites are investigated for the C-H activation of aromatic molecules in a shape-selective way. There is a strong pressure on the chemical sector to develop low waste routes, with a minimum number of process steps, for the production of high added value chemicals. Especially pharmaceutical production asks for products that are free of metal traces or residues of reactants, and isomerically pure. This provides a strong driver to invent new routes that activate C-H bonds, e.g. in aromatic molecules. However, aromatics often contain several C-H bonds, among which most catalysts do not discriminate. Consequently, most homogeneous catalysts (e.g. Pd) produce undesirable mixtures of isomeric product molecules. Together with our experimental partner Prof. Dirk De Vos (KULeuven) we have discovered new shape-selective zeolite catalyzed routes for C-H activation. Within this PhD topic, it is the intention to mechanistically explore from molecular level the reaction mechanism of the arylation reactions in various zeolites at operating conditions. To this end, we use a plethora of first principle molecular dynamics techniques. Our approach is unique as we simulate reactions at operating conditions thus fully accounting for the zeolite environment and dynamics and real process temperature conditions. We have a long standing collaboration with the De Vos group, which has already led to numerous high impact publications such as in JACS, Angewandte Chemie – International Edition,… The candidate will have the opportunity to actively participate in this successful partnership.

1 PhD position in the topic:

'Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.'

Main host institution: Center for molecular Modeling (CMM), UGent with Prof. Van Speybroeck This is a position within the framework of a joint project with Prof. Frank De Proft (VUB- ALGC) and Prof. Bert Weckhuysen (Utrecht University)

The electrophilic aromatic substitution (SEAr) is a cornerstone reaction discovered by Friedel and Crafts in the 19th century. Despite its industrial importance for ethylbenzene production, the reaction mechanism is still debated. The proposed mechanistic pathway, relying on the formation of arenium ion intermediates, was recently challenged on experimental and theoretical grounds. The formation of the commonly assumed Wheland intermediate may critically depend on the reaction medium and process conditions. Herein, we will theoretically study SEAr intermediates in solvent and zeolite environments. Reactivity will be studied by an ingenious coupling of conceptual reactivity descriptors and construction of free energy profiles by means of advanced molecular dynamics methods. Such techniques allow following chemical transformations in-situ, thus closely mimicking experimental conditions. Complementary qualitative insights into reactivity will be obtained with a conceptual density functional theory approach. The combined approach will yield insights into governing SEAr reaction mechanisms and its dependency on the molecular environment and operating conditions. The theoretical work will be performed in close synergy with the group of Prof. Bert Weckhuysen, who recently spectroscopically identified the Wheland intermediate for benzene ethylation in zeolites. The outcome of the project will provide a general approach to unravel chemical reactivity in complex reaction environments.

Vacant positions for postdoctoral researchers

Postdoc positions in the field

'Operando modeling of zeolite catalyzed reactions for industrially important processes'

Postdoc positions are typically opened for one year but are potentially extendable. We especially welcome candidates with a strong track record who might become eligible to apply for Marie Curie postdoctoral fellowships or prestigious postdoctoral fellowships at our national funding agency (FWO).

Main host institution: Center for Molecular Modeling (CMM), UGent with Prof. Van Speybroeck

Topics eligible for postdoctoral positions:

The last decades, major efforts have been performed to induce the transformation from an oil based economy to the usage of alternative feedstocks such as natural gas and biomass to produce chemicals. This effort goes hand in hand with the development of cleaner processes to meet the mounting environmental concerns. The design of innovative and efficient catalysts for hydrocarbon conversion is of utmost importance to facilitate the transition to more sustainable chemical processes. We are actively looking for postdocs with a strong CV in the topic of the zeolite catalyzed reactions to reinforce our research in the on methanol-to-olefins and CO2 to hydrocarbons processes.

About the Center for Molecular Modeling (CMM)

The Center for Molecular Modeling (CMM) is a multidisciplinary research center of about 40 researchers from the Faculties of Sciences and Engineering and Architecture of Ghent University. The CMM, which is led by Prof. V. Van Speybroeck, is composed of an interdisciplinary research team which consists of chemists, chemical engineers, physicists, engineers in physics, chemical technology and bio-engineers. The Center focuses on frontier research in six major areas: nanoporous materials, modeling of solid-state physics, spectroscopy, many-particle physics, model development and bio- and organic chemistry.

The research team of Prof. V. Van Speybroeck focuses on modeling complex transformations in nanoporous materials such as zeolites, metal-organic frameworks and covalent organic frameworks. Our aim is to obtain physical and chemical insight into chemical reactions in and phase transformations of these nanoporous materials at operating conditions. This research fits into a large-scale investment we have started since 2015 within the framework of an ERC Consolidator Grant to use first principle molecular dynamics methods within the field of catalysis and nanoporous materials. To this end, we employ a complementary set of modeling techniques, either based on first principle methods such as density functional theory or on first-principle derived force fields, in combination with advanced sampling methods to unravel the governing free energy profile of various complex transformations.

The research team consists of various junior and senior researchers with various backgrounds which enables us to give a proper intellectual environment for the conducted research. We stimulate interaction between researchers with various backgrounds to enable groundbreaking research at the interface of physics, chemistry and materials science. The research is conducted in close collaboration with excellent experimental groups to guide the design towards new and promising functional materials. The research group is internationally regarded to be at the forefront in its field.

Who are we looking for?

We are looking for highly motivated and creative PhD candidates who have :

  • an excellent master’s degree or an international equivalent in the relevant fields of Chemistry, Chemical Engineering, Physics, Engineering Physics, Physical Chemistry or a related field.
  • a strong interest in sustainable energy conversion;
  • excellent research and scientific writing skills;
  • perseverance and an independent, pro-active working style;
  • the willingness to look beyond the borders of his or her own discipline and strong motivation to work in a multidisciplinary team;
  • excellent collaboration and communication skills (written and verbally) in English.

What can we offer you?

The selected candidate(s) will have the ability to attend various international conferences and to include research stays abroad in the most prominent international research teams in this field within the framework of his/her PhD or postdoc. Selected postdoc candidates will get the ability to strengthen their CV within the context of a multidisciplinary team. We especially looking for candidates with a strong track record and excellent study results.

How to apply?

It is the intention to fill these positions as soon as possible. Students who will obtain their Master degree in June/July are also eligible. Fill in the application form (download below) and send the form together with all required documents to

File Application Form_June 201999.17 KB

Looking back on the MOFSIM2019 workshop

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 related porous materials.

This event was organized by prof. dr. Guillaume Maurin (Université de Montpellier), prof. dr. Bartolomeo Civalleri (Università degli Studi di Torino), and prof. dr. Veronique Van Speybroeck (Ghent University) and her team.

The two-day MOFSIM2019 workshop aimed to address the current state of the art, limitations, and perspectives on the computational tools applied to MOFs with a special emphasis on four main topics. During the workshop, renowned computational modelers shared their expertise in a plenary talk on each of the four topics, followed by presentations of invited speakers, opening the floor for plenary discussions open for every participant.

The workshop opened with a reception on the evening of April 10 in the former Dominician monastery ‘Het Pand’, owned by Ghent University. The workshop itself took place on April 11-12 in the Ghent University Aula in the historic city centre of Ghent.

On the first day, the topics Catalysis and adsorption in MOFs and Electronic properties and derived functions of MOFs were discussed. To this end, two renowned computational scientists shared their expertise during a plenary lecture: Laura Gagliardi (University of Minnesota) and Francesco Paesani (University of California San Diego). The day finished with a poster session, followed by a conference dinner at Restaurant Pakhuis.

On the second day, the MOFSIM2019 workshop addressed the topics Mechanical, thermal, and chemical stability of MOFs and Frontiers of MOF simulations towards longer length and time scales. These topics were introduced by François-Xavier Coudert (Chimie Paris-Tech) and Berend Smit (École Polytechnique Fédérale de Lausanne).

The invited speakers were: Dirk De Vos (KU Leuven), German Sastre (Universidad Politécnica de Valencia), Louis Vanduyfhuys (Ghent University), Thijs J.H. Vlugt (Delft University of Technology), Ben Slater (University College London), Thomas Heine (Technische Universität Dresden), Paolo Falcaro (Technische Universität Graz), Monique A. van der Veen (Delft University of Technology), Rochus Schmid (Ruhr-Universität Bochum), Jin-Chong Tan (University of Oxford), Peyman Z. Moghadam (University of Sheffield), Alessandro Erba (Università degli Studi di Torino), Rocio Semino (Université de Montpellier), Özgür Yazaydin (University College London).

A visual impression of the workshop is available through the banner below.

Click here to see more photos from the MOFSIM2019 workshop.

Thank you to all participants who made it a successful event!

Machine learning predicts mechanical properties of nanoporous materials

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, researchers at Ghent University have developed a multi-level machine learning algorithm to computationally predict the mechanical properties of these materials and identify those MOFs that are sufficiently stable for practical applications.

Image courtesy of prof. David Fairen-Jimenez (University of Cambridge)

Molecular K’NEX

Similar to K’NEX or Lego sets, MOFs are functional structures assembled from a combination of building blocks. By precisely selecting building blocks with appropriate properties and assembling them in a periodic material, researchers can design MOFs with vastly different structures and functionalities for applications in fuel storage, detoxification of hazardous environments, or carbon capture. However, as with K’NEX or Lego, the stability of the MOF is a crucial design parameter that can literally make or break the material.

For MOFs, this fragility originates from their highly porous structure and massive surface area: a MOF the size of a sugar cube laid flat would cover an area the size of six football fields. While this makes them highly effective as adsorption and storage devices, as highlighted in this EOS blog article (in Dutch), their internal pores make them also very prone to structural collapse under pressure.

MOFs under pressure

As MOFs are generally synthesized in powder form, the powder needs to be put under pressure and formed into larger, shaped pellets to be of any practical use. Due to their porosity, many MOFs are crushed in this process, wasting both time and money.

To address this problem, researchers at the University of Cambridge, Ghent University, and the Colorado School of Mines under supervision of prof. David Fairen-Jimenez and prof. Veronique Van Speybroeck developed a machine learning algorithm to predict the mechanical properties of thousands of MOFs so that only those with the necessary mechanical stability are manufactured.

Neural networks to predict stable MOFs

The project, spearheaded by dr. Peyman Z. Moghadam and dr. Sven Rogge, used a multi-level computational approach in order to build an interactive map of the structural and mechanical landscape of MOFs. First, they used high-throughput molecular simulations for 3,385 MOFs. Secondly, they developed a freely-available machine learning algorithm to automatically predict the mechanical properties of existing and yet-to-be-synthesised MOFs.

The researchers have launched an interactive website where scientists can design and predict the performance of their own MOFs. This tool will help to close the gap between experimentalists and computationalists working in this area, as it allows researchers to access the tools they need in order to work with these promising materials.

Technical info

These results were published in the inaugural edition of the Cell Press journal Matter:

Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning
Peyman Z. Moghadam, Sven M. J. Rogge, Aurelia Li, Chun-Man Chow, Jelle Wieme, Noushin Moharrami, Marta Aragones-Anglada, Gareth Conduit, Diego A. Gomez-Gualdron, Veronique Van Speybroeck, and David Fairen-Jimenez

Dr. ir. Sven M. J. Rogge, prof. dr. ir. Veronique Van Speybroeck
Center for Molecular Modeling
Technologiepark 46, 9052 Zwijnaarde
T +32 (0)9 264 65 75 | M +32 (0)478 82 34 19

Steven Vandenbrande successfully defended his PhD

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', was supervised by Prof. Dr. ir. Veronique Van Speybroeck and Prof. Dr. ir. Toon Verstraelen.

A summary of his research is provided below:

Simulations at the atomic scale require an accurate description of interactions between atoms. An important consideration when modeling these interactions, is the computational burden of the model. Even when using the most powerful computers, an exact solution of the relevant equations is out of reach for nearly all systems of interest. The main methodological advancement proposed in this dissertation is therefore a novel model for interacting atoms, seeking a balance between accuracy on the one hand and computational tractability on the other. By first decomposing the total interaction energy into meaningful components, the model is built on a solid physical foundation. A second unique feature is the limited amount of empirically fitted parameters, which ensures robustness and reliability. The proposed model was used to study the adsorption of gas molecules in metal-organic frameworks. These materials offer promise for applications such as carbon capture and sequestration. Simulations employing the earlier developed model enabled to gain insight into such processes, in this way contributing to the further development of metal-organic frameworks.

Congratulations, dr. Vandenbrande!

Prof. dr. ir. Van Speybroeck is a speaker on May 3rd at the UK Catalysis Hub Spring Conference 2019

Prof. dr. ir. Veronique Van Speybroeck is one of the speakers at the UK Catalysis Hub Spring Conference 2019, taking place on May 2nd & 3rd, 2019. Her talk on the second day is entitled ‘Unraveling the nature of reactive intermediates and prevailing pathways within zeolite catalysis by first principle molecular modeling’. The Conference will take place on the Harwell Campus, located just south of Oxford.

More info:

Pieter W. Claeys selected for the 69th Lindau Nobel Laureate Meeting

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, discussion sessions and masterclasses with over 40 Nobel Laureates in Physics and related fields. This selection followed an initial selection and nomination by the Research Foundation Flanders (FWO Vlaanderen).

Once every year, more than 30 Nobel Laureates convene in Lindau to meet the next generation of leading scientists: 500-600 undergraduates, PhD students, and post-doc researchers from all over the world. The Lindau Nobel Laureate Meetings foster the exchange among scientists of different generations, cultures, and disciplines.

An Albert J. Moscowitz Memorial Lecture by speaker Prof. Veronique Van Speybroeck

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. Moscowitz Memorial Lectureship in Chemistry was established by friends and colleagues of Professor Albert J. Moscowitz (1929-1996) to honor his many contributions to molecular spectroscopy. He was known for his research on the interpretation of optical rotation and circular dichroism spectra in terms of the structures of chiral molecules. In collaboration with colleagues in the medical sciences, he developed important applications of his methods to biomedical systems.

The lecture of Prof. Van Speybroeck highlights the power of advanced molecular dynamics techniques to sample the free energy surface at operating conditions of temperature, pressure, and guest loading. These advanced sampling molecular techniques account for the complexity of the transformation in close agreement with experiment. Examples are taken from zeolite catalysis as well as physical and chemical transformations within metal-organic frameworks.

Visit for more information.

Porous materials measure temperature at molecular level

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 materials suddenly expand or shrink is tuneable. Their results allow the design of thermostats that work at the molecular level.

The research was supervised by Prof. V. Van Speybroeck and was performed in collaboration with the University of Vienna. It appears in Nature Communications this week.

Ingenious pores

Metal-organic frameworks are riddled with minuscule pores, no more than a billionth of a meter in diameter. Despite this limited size, the pores offer opportunities for a wide array of cutting-edge applications. Metal-organic frameworks thus far attracted attention for the detection of chemical weapons, the transport of drugs in blood or the capture of greenhouse gases.

Materials design through computer simulations

The researchers of the Center for Molecular Modeling focused on the breathing versions of metal-organic frameworks. The pores of these materials open or close as they heat up or cool down. This breathing behaviour gives rise to a sudden increase or decrease of the volume. The UGent scientists now showed that the temperature at which this phenomenon occurs is dependent on the composition of the metal-organic frameworks. Their molecular building blocks can therefore be selected as a function of the temperature at which a reaction is required. In particular, the switching temperature results from a subtle balance between the attraction between the pore walls and the mobility of the atoms.

Molecular thermostat

The findings of the study open new perspectives for the design of thermostats limited to a handful of atoms. Such materials are necessary to be able to deal with the progressive miniaturization of various applications, ranging from electronics to biology. The conversion of heat into volume change moreover offers possibilities for the exploitation of energy at the smallest length scales.


A detailed technical article on this research has appeared in Nature Communications:
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks, J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck, Nature Communications,

ir. Jelle Wieme, dr. ir. Kurt Lejaeghere, Prof. dr. ir. Veronique Van Speybroeck
Center for Molecular Modeling
Tech Lane Ghent Science Park Campus A 903
9052 Zwijnaarde, Belgium

T +32 (0)9 264 65 75 / M +32 (0)478 55 17 46 (J. Wieme)
T +32 (0)9 264 65 60 / M +32 (0)472 63 52 95 (K. Lejaeghere)

Sven Rogge gaat door naar de finale van de Vlaamse PhD Cup

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 samengevat in een boeiende presentatie van slechts 3 minuten. Twee UGent’ers konden de jury overtuigen: Sven Rogge en Lode Daelemans gaan door naar de finale.

De 8 overgebleven kandidaten nemen het op dinsdag 13 november tegen elkaar op in AMUZ in Antwerpen. De winnaar krijgt een opleiding aan de Vlerick Business School ter waarde van 5.000 euro, de kans om een college te geven bij de Universiteit van Vlaanderen en ruime media-aandacht voor zijn/haar onderzoek. Volg de finale live via Facebook Lite.

We doen een warme oproep aan alle collega’s om te stemmen op Sven voor de publieksprijs. Stemmen kan tot en met 13 november om 18.00u.

Foto © Kevin Faingnaert


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