News

FWO-funded Ph.D. positions on modelling amorphous zeolitic imidazolate frameworks using in silico nuclear magnetic resonance spectroscopy

The Rogge group, embedded within the multidisciplinary Center for Molecular Modeling (molmod.ugent.be) at Ghent University, Belgium, is looking for two highly motivated Ph.D. researchers to perform state-of-the-art computational research in functional materials design. The Ph.D. candidates will develop an integrated workflow combining state-of-the-art machine-learning potentials and in silico nuclear magnetic resonance spectroscopy to identify and characterise the amorphous states in zeolitic imidazolate frameworks. This requires training a ZIF-transcending machine-learning potential and determining the features necessary to fingerprint different amorphous states in zeolitic imidazolate frameworks, which in turn will help in understanding how amorphous states nucleate and grow in these functional materials. Answering these questions is vital to understanding how zeolitic imidazolate frameworks can be adopted in innovative applications.

These positions fit within a recent fundamental research project awarded to prof Sven M. J. Rogge by the Research Foundation – Flanders (FWO). 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 the project

Amorphous zeolitic imidazolate frameworks (ZIFs) are designable nanoporous metamaterials demonstrating a vast capacity for functional stimuli-responsiveness, high mechanical robustness, and large-scale processibility surpassing their crystalline counterparts. Ideally, structure-function relationships would help navigate this huge ZIF design space, just as for crystalline materials. Yet, their lack of long-range structural order makes identifying these amorphous ZIFs’ structures highly challenging.

In this project, we aim to make a major leap forward by developing two in silico methodologies and combining them in an integrated and generally applicable workflow. First, we will train a ZIF-transcending machine-learning potential to model the interatomic interactions accurately. Just like ab initio methods, this MLP will be able to reproduce the experimentally observed amorphisation under heating and pressurisation, but at a substantially lower computational cost. Second, we will develop an in silico nuclear magnetic resonance (NMR) workflow to fingerprint the local amorphous structure of ZIFs and store these fingerprints in an NMR library. This library, in turn, will be adopted to locally map the ZIF structure onto distinct ZIF states.

By combining both methodologies, we aim (i) to shed light on the nucleation and growth of amorphous states upon heating and pressurising crystalline ZIFs and (ii) to derive structure-function relationships for amorphous ZIFs and enable their functional design.

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 highly motivated Ph.D. candidates with:

a Master’s degree or an international equivalent in physical chemistry, chemical physics, condensed matter physics, statistical physics, theoretical physics, or a related field obtained before your first working day at the CMM.
demonstrated experience with coding (Python, C, etc.) and quantum chemistry software (Gaussian, VASP, CP2K, etc.) or force-field-based simulations is an advantage;
a strong interest in molecular modelling;
excellent research and scientific writing skills;
perseverance and an independent, proactive working style;
the willingness to look beyond the borders of your discipline and a solid motivation to work in a multidisciplinary team;
high-level written and oral English communication skills with the ability to represent the research team effectively internally and externally, including presenting research outcomes at national and international conferences;
above all, the ambition to be at the forefront of in silico nanostructured materials design.

What can we offer you?

A 4-years contract with an attractive salary. The selected candidates 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 transferrable 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 September 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 filled out application form (see 2025-01_ApplicationForm_FWO_SR.docx underneath);
a one-page cover letter/motivation letter explaining your interest in these positions, how you fit into the propfile, and how you would tackle this research;
a curriculum vitae;
copies of your Bachelor’s and Master's diploma and transcript (certified record of entire enrollment history at educational school), all merged together. Diplomas and transcripts not in Dutch or English should have an official translation in English.

The files should be saved as four separate PDFs and named as follows:

Application_NMRZIFs_PhD_[YourName]_[FileNumber1-4AsListedAbove]

In one mail, these four documents should be sent to Sven.Rogge@UGent.be with the subject “Application FWO NMR-ZIFs YourName”.

Please be aware that only complete applications will be considered.

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2025-01_ApplicationForm_FWO_SR.docx	104.3 KB

Lecture Venkat Kapil

On November 17-18, 2024, prof. Venkat Kapil from University College London visited the Center for Molecular Modeling. Aside from the inspiring scientific discussions we had, he also gave a lecture entitled "Machine learning for full quantum simulations: understanding the behaviours of confined and water".

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New publication in Nature Communications: Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites

While nanoconfinement alters the structure and properties of water, it remains unclear what drives these modifications. In our latest compchem Nature Communications work, we disentangle the importance of nanoconfinement and hydrophilic nucleation sites through a series of zirconium-based MOFs. Based on these in silico results, we established an analytical model that allows for complete control over the dimensions of the nanoconfinement and the presence & strength of primary adsorption sites; thereby qualitatively matching the adsorption behaviour found in these MOFs. Furthermore, our model decisively demonstrates the importance of secondary adsorption sites in shaping the water adsorption isotherms by improving the adsorption capacity of the material while maintaining modest desorption energies, as required, for instance, in atmospheric water harvesting.

Read the article here: https://www.nature.com/articles/s41467-024-54358-z

Authors: Aran Lamaire, Jelle Wieme, Sander Vandenhaute, Ruben Goeminne, Sven Rogge, Veronique Van Speybroeck

Lecture Ambarish Kulkarni

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".

Lecture Hannes Jónsson

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.

Jelle Wieme receives prestigious De Meulemeester-Piot Prize 2024

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.

Welcome to our new Master thesis students!

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!

Lecture Gian-Marco Rignanese

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".

ERC-funded Ph.D. position on modelling strained interfaces and long-range disorder in functional materials

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

Who are we looking for?

We are looking for a highly motivated Ph.D. candidate with:

a Master’s degree or an international equivalent in physical chemistry, chemical physics, condensed matter physics, statistical physics, theoretical physics, or a related field obtained before your first working day at the CMM.
demonstrated experience with coding (Python, C, etc.) and quantum chemistry software (Gaussian, VASP, CP2K, etc.) or force-field-based simulations is an advantage;
a strong interest in molecular modelling;
excellent research and scientific writing skills;
perseverance and an independent, proactive working style;
the willingness to look beyond the borders of your discipline and a solid motivation to work in a multidisciplinary team;
high-level written and oral English communication skills with the ability to represent the research team effectively internally and externally, including presenting research outcomes at national and international conferences;
above all, the ambition to be at the forefront of in silico nanostructured materials design.

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 filled out application form (see 2024-08_ApplicationForm_ERC_SR.docx underneath);
a one-page cover letter/motivation letter explaining your interest in these positions, how you fit into the propfile, and how you would tackle this research;
a curriculum vitae;
copies of your Bachelor’s and Master's diploma and transcript (certified record of entire enrollment history at educational school), all merged together. Diplomas and transcripts not in Dutch or English should have an official translation in English.

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.

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2024-08_ApplicationForm_ERC_SR.docx	104.65 KB

Vacancy for a PhD student: Development of molecular dynamics simulations with explicit-electron models

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:

You will work in a highly motivated and dynamic team, where you will be actively trained by different researchers in the team, which consists of various junior and senior researchers with diverse backgrounds.
You will have the opportunity to develop your skills through active participation in international conferences and international research stays at the most prominent universities worldwide with which we collaborate.
Interested candidates will also have the opportunity to contribute to the educational activities of the CMM, e.g. by helping with tutorials.
We offer a full-time position as a doctoral fellow, consisting of an initial period of 12 months, which - after a positive evaluation, will be extended to a total maximum of 48 months.
Your contract will start on 01/09/2024 at the earliest.
The fellowship amount is 100% of the net salary of an AAP member in equal family circumstances. The individual fellowship amount is determined by the Department of Personnel and Organization based on family status and seniority. A grant that meets the conditions and criteria of the regulations for doctoral fellowships is considered free of personal income tax. Click here for more information about our salary scales
All Ghent University staff members enjoy a number of benefits, such as a wide range of training and education opportunities, 36 days of holiday leave (on an annual basis for a full-time job) supplemented by annual fixed bridge days, bicycle allowance and eco vouchers. Click here for a complete overview of all the staff benefits (in Dutch).

Job profile

You are highly motivated to become an independent researcher and to contribute to fundamental research with the potential to address societal challenges, e.g. related to energy applications.
You have a strong academic record that demonstrates your potential to become an excellent researcher.
You have excellent communication skills and a strong motivation to collaborate both with researchers within the CMM and with external researchers in our network.
You have or will soon obtain your master’s degree in the field of Chemistry, CHemical Engineering, Physics, Physical Engineering, or similar study programs.
We are looking for candidates with a proactive working style, a willingness to look beyond the boundaries of their own discipline and a strong motivation to work in a multidisciplinary team
Experience with quantum chemistry software (Psi4, Qauntum Espresso, GPAW, …) and programming (Python, Pytorch, JAX, C++, ...) is an advantage. For students without modelling experience, we will provide active training during the first months.

How to apply

We would like to fill this position as soon as possible. Interested candidates are requested to prepare the following documents:

A motivation letter
A curriculum vitae
Copies of the relevant diplomas and transcripts, i.e. certified records of your entire enrolment history at educational institutions. Diplomas and transcripts that are not in Dutch or English must be accompanied by an official Dutch or English translation.

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.

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