On Thursday November 7, 2024, prof. Ambarish Kulkarni from the University of California visited the Center for Molecular Modeling. Aside from the inspiring scientific discussions we had, he also gave a lecture entitled "Accelerated Design of Functional Materials: Overcoming the "Valley of Death" in Heterogeneous Catalysis".
On Tuesday October 29, 2024, prof. Hannes Jónsson from the University of Iceland visited the Center for Molecular Modeling. He gave a lecture entitled "Calculations of excited electronic states with density functionals made simple, without introducing time-dependence", after which we had inspiring scientific discussions.
Dr. ir. Jelle Wieme has been awarded the Prof. D. De Meulemeester-Piot Prize 2024 that is awarded every four years to a UGent PhD candidate in the field of engineering sciences to encourage scientific research.
In his doctoral thesis under the supervision of prof. dr. ir. Veronique Van Speybroeck, Jelle investigated the phase stability and thermal properties of metal-organic frameworks (MOFs). He performed advanced molecular simulations to better understand these innovative nanomaterials, which are applicable in gas storage and energy management. His work provides valuable insights for the development of MOFs in industrial applications, and emphasizes the need for a balance between porosity and thermal performance. The jury found that Jelle Wieme's thesis on this complex subject was well presented. This award recognizes his contribution to solving societal challenges with sustainable technologies.
Jelle obtained his Master of Science in Engineering Physics in 2015 and his PhD at the Center for Molecular Modelling in 2019. He is currently an advisor at the Centre for Cybersecurity Belgium.
Last Thursday, just before the start of the academic year, we welcomed our new Master thesis students during an introduction session. We wish them an inspiring academic year at Ghent University!
On Friday September 13, 2024, prof. Gian-Marco Rignanese from UCLouvain and research director at FNRS visited the Center for Molecular Modeling. Aside from the inspiring scientific discussions we had, he also gave a lecture entitled "Combining the Power of High-Throughput Ab Initio Calculations and Machine Learning towards Materials Informatics".
The Rogge group, embedded within the multidisciplinary Center for Molecular Modeling (molmod.ugent.be) at Ghent University, Belgium, is looking for a highly motivated Ph.D. researcher to strengthen our team by performing state-of-the-art computational research in functional materials design. The Ph.D. candidate will investigate how interfaces and long-range disorder in metal-organic frameworks and metal halide perovskites impact their tendency to undergo phase transitions. This requires developing a multistep approach to determine (i) which types of interfaces and long-range disorder are likely to occur in these materials, (ii) how these features can be modelled accurately at currently inaccessible time and length scales, and (iii) how they alter polymorphism in these materials. Answering these questions is vital to understanding how these realistic, finite-sized materials can be adopted in applications.
This position fits within a recent Starting Grant (StG) STRAINSWITCH awarded to prof Sven M. J. Rogge by the European Research Council (ERC). This grant aims to establish strain engineering as a new in silico approach to designing functional nanostructured materials (see, e.g., doi.org/10.1016/j.matt.2023.02.009). We especially welcome candidates with a strong track record who are – or may become – eligible to apply for a prestigious Ph.D. fellowship at our national funding agency or wish to prepare for a European fellowship.
More info about STRAINSWITCH and the different research topics within this ERC StG project
It is often easy to observe the ability of polymorphic materials to undergo a phase transition through changes in colour, conductivity, photovoltaic efficiency, or other functional properties. In contrast, it is challenging to control under which external stimuli, such as stress, temperature, or adsorption, these materials switch. Yet, enabling such polymorphic materials design would be a game changer for pressing societal challenges, from access to drinking water to producing green energy. However, this requires a firm understanding of how changing a material’s structure impacts its polymorphism and macroscopic function.
STRAINSWITCH aims to transform polymorphic material design by establishing the strain engineering concept. The central characteristic of this in silico approach is strain: the extent to which a material deforms due to external or internal triggers. On the one hand, external stimuli generate strain, even before they activate a phase transition. On the other hand, spatial disorder in a structure, tuneable from the atom to the device scale, also induces strain which interferes with external strain fields. Our fundamental idea is that it is possible to systematically predict which disorder is needed to ensure polymorphism only occurs under well-defined external triggers by balancing these internal and external strain fields.
Don't hesitate to contact prof Rogge (Sven.Rogge@UGent.be) for informal inquiries or more information.
More info about the CMM
The CMM groups about 40 researchers from the Faculty of Science and the Faculty of Engineering and Architecture at Ghent University with molecular modelling interests. It is unique in the university as it clusters computational researchers with various backgrounds, from multiple departments and faculties. The CMM aims to model molecules, materials & processes at the nanoscale by bringing together physicists, chemists, and (bio-)engineers while stimulating collaborations across disciplines. This multidisciplinary collaborative mission is the DNA of the CMM and is crucial in achieving scientific excellence in molecular modelling.
The CMM focuses on frontier research in six primary areas: computational material research on the nanoscale, model development, spectroscopy, many-particle physics, chemical kinetics in nanoporous materials, and bio-organic & organic chemistry. Our research is performed within a strong network of partners at Ghent University and at an (inter)national level. To pursue excellence, we strongly stimulate interactions between the various researchers in our team and our vast network of national and international partners. The prospective candidates will join a strongly connected research team and collaborate with national and international academic partners. The research of the CMM is internationally regarded to be at the forefront of its field.
Who are we looking for?
We are looking for a highly motivated Ph.D. candidate with:
What can we offer you?
A 4-years contract with an attractive salary. The selected candidate will moreover get the ability to strengthen their CV within the context of a strongly motivated and multidisciplinary research team and have the ability to contribute to challenging topical research to solve critical societal questions. They will have the opportunity to attend various international conferences and to include research stays in prominent international research teams in this field. Ghent University boasts a strong community that offers a broad range of training and career possibilities for Ph.D. candidates. The training opportunities focus on research and transferable skills such as time management, presentation, and leadership skills.
How to apply?
We intend to fill this position as soon as possible, preferably in or before January 2025. Complete applications will be considered on receipt, with interviews occurring on a rolling basis until the position is filled. Interested candidates are requested to prepare the following documents:
The files should be saved as four separate PDFs and named as follows:
Application_STRAINSWITCH_PhD_[YourName]_[FileNumber1-4AsListedAbove]
In one mail, these four documents should be sent to Sven.Rogge@UGent.be with the subject “Application STRAINSWITCH YourName”.
Please be aware that only complete applications will be considered.
| Attachment | Size |
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 2024-08_ApplicationForm_ERC_SR.docx | 104.65 KB |
In the frame of a recently approved research project “Groundbreaking models for spectroscopy and charge transport in molecular dynamics simulations” by the principal investigators Prof. Dr. Ir. Toon Verstraelen and Dr. Jelle Vekeman, a Ph.D. position is available at the Center for Molecular Modeling of Ghent university.
Molecular dynamics is an exceptional simulation tool that connects fundamental physics with more applied research. It is the workhorse in our collaborations with experimental researchers to enrich their findings with computational predictions and insights. Such simulations rely on an interatomic force model, which is always a trade-off between computational efficiency, accuracy and the ability to describe all relevant physics. Recently, we proposed the electron Machine Learning Potential (eMLP), which reconciles these requirements in a unique way: it is not only fast and accurate, but also able to describe physical and chemical phenomena inaccessible to analogous models, such as spectra and charge transport.
The aim of your thesis is to develop new explicit electron models (mathematical framework, software implementation and parameter estimation) and to validate them with production simulations relevant to our collaborations with experimental research groups working on lubrication, batteries and porous materials. The central hypothesis is that explicit electron models offer a favourable balance between accuracy and computational cost for specific simulations of interest: ionic charge transport, vibrational spectroscopy (IR, Raman) and response properties of condensed phases (dielectric, piezoelectric and piezoionic properties).
You will carry out your research at the Center for Molecular Modeling (CMM), which is a multidisciplinary research center of around 40 researchers from the faculties of Science and Engineering and Architecture with molecular modeling interests. The CMM aims to model molecules, materials and processes at the nanoscale by bringing together physicists, chemists, (bio-)engineers and stimulating collaborations across disciplines. Within the CMM, collaborative research between researchers with various backgrounds and from various departments is pursued. This multidisciplinary collaborative mission is the DNA of the CMM and key to achieving scientific excellence in the field of molecular modeling.
What we can offer you:
Job profile
How to apply
We would like to fill this position as soon as possible. Interested candidates are requested to prepare the following documents:
The files must be saved in PDF format and named as follows:
[File number as listed above]_[Your name]_Application_PhD_eMLP_MD.pdf
All these documents must be sent before May 31, 2024 to cmm.vacancies@ugent.be with the following subject:
[PhD eMLP MD] Your name
Contact person
You can contact Toon.Verstraelen@UGent.be for questions about the vacancy. However, applications must be submitted to cmm.vacancies@ugent.be in the correct form as described above before May 31st, 2024.
On April 10-12, 2024, all researchers working on Metal-organic frameworks were welcomed at the MOFSIM2024 conference in Montpellier.
The MOFSIM2024 workshop aimed to address the current state of the art, limitations, and perspectives on the computational tools applied to metal-organic frameworks with a special emphasis on four main topics:
During the workshop, computational modelers as well as experimentalists shared their expertise on each of these four topics.
Since the topic of the conference is closely related to our research, the CMM was well represented. Veronique Van Speybroeck was member of the organizing committee and Ruben Goeminne gave a contributed talk on ‘DFT-Quality Adsorption Simulations in Rigid and Flexible Metal-Organic Frameworks Enabled by Machine Learning Potentials’. Juul De Vos received a poster prize for his poster on ‘High-throughput screening of covalent organic frameworks for carbon capture’. In addition the following posters were presented:
On April 19, 2024, Veronique Van Speybroeck visited the Institute of Chemical Research of Catalonia (ICIQ) to deliver a seminar on how modeling starting from the atomistic scale can contribute to simulating complex catalytic cycles at operating conditions bridging length and time scales.
For further reading: https://www.iciq.org/agenda/prof-veronique-van-speybroeck/
Every year on Dies Natalis, Ghent University awards various honorary doctorates. This year, one of the Honorary doctorates was awarded to prof. Bert Weckhuysen from the Utrecht University for his exceptional scientific achievements in the field of in-situ and operando spectroscopy in the field of heterogeneous catalysis. Honorary supervisors are Professors Veronique van Speybroek of the Center for Molecular Modeling and Kevin van Geem of the Laboratory of Chemical Technology both belonging to the Faculty of Engineering and Architecture. We are proud on our collaboration with his group, which proves how computational and experimental research is able to push boundaries in our fundamental understanding of processes on a molecular level and can help to develop sustainable chemical processes and future generation catalysts.
Professor Bert Weckhuysen is a leading professor in Inorganic Chemistry and Catalysis at Utrecht University. He is considered one of the founders of in-situ spectroscopy of heterogeneous catalysts. His research focuses centrally on the development of structure-activity relationships in the field of heterogeneous catalysis and materials science. This research also plays a major role in the path towards more sustainable chemistry. Professor Weckhuysen is strongly convinced that chemistry is the key to transforming towards a more sustainable society. Professor Weckhuysen's work has been awarded many scientific prizes and distinctions, including the Spinoza Prize, the highest scientific award in the Netherlands.
On March 21st, prof. Weckhuysen gave a public lecture ‘Towards a More Sustainable and Circular Society: Dreams Become Reality with Chemistry and Catalysis’.
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