This wonderful initiative is the result of a reflection on the integration of quantum chemistry courses at the University of Sfax initiated by Professors Mahmoud TRABELSI (University of Sfax and alumnus of the University of Namur), Besma HAMDI (University of Sfax) and Benoît CHAMPAGNE (University of Namur). The reflection has been matured over the last two decades, during which time several students from Pr. TRABELSI's team have stayed at Pr. CHAMPAGNE's laboratory.

The aim: to add a computational quantum chemistry component to their research into synthetic chemistry, including syntheses from biobased substances.

A PhD student in chemistry at the University of Sfax, Dhouha ABEIRA, is also involved in the project. She is doing an ERASMUS+ internship in Pr. CHAMPAGNE's laboratory to study the optical properties of molecular crystals.

Students were introduced to the calculation of reaction energies and the simulation of UV/visible absorption spectra. These two applications are typical of activities in quantum chemistry, as they are directly linked to the understanding of reaction phenomena and the development of new compounds for molecular optics.

Emphasis has also been placed on certain technical aspects of the calculations in order to train students in the development of computational protocols according to the questions addressed.

The courses were delivered by an inter-university team.

For the Department of Chemistry at the University of Namur:

• Professor Benoît CHAMPAGNE, Director of the Laboratoire de Chimie Théorique (LCT) of the Unité de Chimie Physique Théorique et Structurale (UCPTS);
• Dr. Vincent LIÉGEOIS, for remote IT support and whose suite of programs DrawSuite, a series of applications designed to provide tools for analyzing molecular structures and properties, was much appreciated;
• Frédéric WAUTELET of the Plateforme Technologique de Calcul Intensif (PTCI) for remote computing support and who has prepared a cluster (pleiades) dedicated to training.

For the University of Sfax Chemistry Department:

• The Dr. Mohamed CHELLEGUI, from the organic chemistry laboratory, for preparing practical work;
• Dhouha ABEIRA, PhD student in chemistry, for preparing practical work and assisting students from Sfax.

The teaching teams warmly thank the International Relations teams at the University of Namur and the University of Sfax for their help in setting up and monitoring the ERASMUS+ project.

The aim of this FNRS-funded research project (PDR) is to deepen knowledge of the complex crystalline phases of simple salts. The project aims to strengthen international research activities, which began in 2016 and led to the publication of the first results in Nature in 2021. Read the article online...

FK phases have been known since 1959 as a large family of metal alloys, but the study demonstrated that simple pharmaceutical molecules can crystallize with similar complexity, something not previously known.

With this new project, the researchers aim to go one step further, using mainly solid-state nuclear magnetic resonance (NMR) and X-ray diffraction (XRD) techniques on powders and single crystals. This study will be carried out in collaboration with other researchers at the NISM Institute (Nikolay Tumanov, Carmela Aprile and Johan Wouters), as well as collaborators working in other countries, such as Riccardo Montis (University of Urbino, Italy) and Simon Coles (Director of the National Crystallography Service (NCS), University of Southampton, UK).

The research project (PDR) "NPN cofactor synthesis and roles" is at the interface between fundamental biochemistry and enzymology. It is based on the recent discovery, by a team at UCLouvain, of a new cofactor, named NPN, with a highly original structure. It is a dinucleotide bearing a nickel complex. It is involved in important enzymatic reactions, but little is known about its reactivity, biosynthesis and mechanism of action. Moreover, it is present in 20% of bacterial genomes and 50% of Archaea (archaeobacteria) genomes, but only a tiny fraction of the enzymes employing it have been characterized.

The research project is based on the complementary expertise of Benoit Desguin (UCLouvain, biochemistry) and Stéphane Vincent (bio-organic chemistry). The main aim of the project is to understand the role and mechanism of this cofactor through biochemical, structural and kinetic studies. Analogues of the NPN cofactor will be synthesized by the UNamur team: they will be designed to elucidate the mode of interaction and reaction of the NPN cofactor with the enzymes employing it.

This research project (PDR) is a co-promotion of Professors Tom Leyssens (UCLouvain) and Johan Wouters (UNamur). It aims to bring the process of uprooting by crystallization into the era of "green chemistry".

Uprooting is a term used in chemistry to describe the process of separating a racemic mixture into its two enantiomers, i.e. the chiral (left and right) forms of a molecule. In the pharmaceutical industry, 50% of marketed drug compounds contain a chiral center, which is essential to their functioning. When one enantiomer has the desired pharmacological effect, the other may be inactive or have undesirable effects. For this reason, new drugs are often marketed as enantiopure compounds (i.e. free of their impure "chiral twin").

The most common way of obtaining chiral drugs still involves the formation of a racemic mixture. This can then be produced by chemical or physical separation techniques, with a yield loss of 50%. If the compound in question is "racemizable", the unwanted enantiomer can technically be converted back into a racemic mixture, resulting in a theoretical yield of 100%. Over the past decade, various crystallization-based uprooting methodologies have been developed. However, all these methods require the use of large quantities of solvent, as they are crystallization processes.

This research aims to take these processes to the next level, not only by making them more efficient (less time-consuming), but also by bringing them into the realm of "green chemistry". To this end, the researchers are proposing mechanochemical variants for conglomerates and racemic compounds.

These processes will be

• Inherently "green", since the unwanted enantiomer is transformed into the desired enantiomer;
• Enabled by mechanochemistry, which eliminates the need for solvent, making them "greener" than solution-based methods.
• The "greenest" possible, thanks to their efficiency (very fast timescale and low energy consumption).

This funding will enable the acquisition of high-throughput isothermal titration calorimetry (ITC) equipment, unique in the Wallonia-Brussels Federation. This is a high-resolution, non-destructive method enabling complete characterization of the chemical details of an interaction in solution.

His acquisition will enable UNamur chemists, but also their collaborators, to analyze any bond, in a vast field of application, extending from biochemistry to supramolecular chemistry.

"ONL molecular switches "in all their states": from solutions to functionalized surfaces and solids."

This PhD thesis within the Theoretical Chemistry Laboratory (Department of Chemistry) and the Multiscale Modeling through High-Performance Computing (HPC-MM) Cluster of the NISM Institute aims to develop innovative multiscale computational methodologies to study and optimize multistate and multifunctional molecular switches, key components of logic devices and new generations of data storage technologies.

In addition to variations in linear optical responses, it is advantageous to consider changes in nonlinear optical responses (NLOs), which enable high-resolution data readout while avoiding their destruction. The main objective is to predict and interpret the ONL responses of these molecular switches in different matter environments, namely in solution, grafted onto surfaces and in the solid state.

In addition, particular attention will be paid to modeling defects and orientational disorder within materials to better represent real-world conditions. These predictive methods will be validated experimentally through close collaborations with synthesis and characterization teams.

Research at NISM revolves around a variety of research topics in organic chemistry, physical chemistry, (nano)-materials chemistry, surface science, optics and photonics, solid-state physics, both from a theoretical and experimental point of view.

Researchers' expertise is recognized in the synthesis and functionalization of molecular systems and innovative materials, from 0 to 3 dimensions.

These research topics, which Professor Guillaume Berionni's Laboratoire de Réactivité et Catalyse Organométallique (RCO) team is working on, are located at the frontier between organic, organometallic, heterochemistry (Group 13 and 14 elements), and coordination chemistry, and are advancing the development of new concepts in homogeneous catalysis.

These research projects are financed by various funding bodies, including the FNRS, the European Union via the ERC, or the Wallonia-Brussels Federation.

Guillaume Berionni is also a member of the Namur Institute of Structured Matter - NISM (Pôle FSM). He currently leads a research team of 14 PhD students, post-docs and master's students.

A year after receiving prestigious funding from the European Research Council (ERC) for his B-Yond project, Prof Guillaume Berionni was appointed a Fellow of the prestigious European chemistry society Chemistry Europe in early 2024. This distinction makes him the new representative for Belgium for a period of 2 years.

Congratulations to him and his team!

• Guillaume Berionni Belgian representative at the European Chemical Society: Read article...
• An ERC Consolidator fellowship for Guillaume Berionni's B-YOND project: Read article...

From September 10 to 12, 2025, the 1st MG-ERC conference will take place. The Main-Group Elements Reactivity Conference (MG-ERC) is a new meeting, created to bring together researchers working in the fields of main-group chemistry, coordination chemistry and inorganic chemistry to discuss new concepts, ideas and trends in these dynamic fields, and to establish links and collaborations.

Le bit quantique ou qubit est l'unité élémentaire pouvant porter une information quantique. Comme le 1 et le 0 sont les deux états d'un bit classique ordinaire, un qubit est un système quantique à deux niveaux, qui représente la plus petite unité de stockage d'information quantique. La différence est que le qubit se trouve simultanément dans l’état 0 et 1, ce qui a des conséquences importantes sur la manière de stocker l’information.

Pour bien comprendre, il faut savoir que les matériaux moléculaires étudiés dans le cadre de cette recherche ont la particularité d’avoir un électron non-apparié. Ces composés spécifiques, qu’on appelle alors des composés radicalaires sont généralement très réactifs.

Le premier challenge a été de les rendre hyper stables, peu réactifs de manière à pouvoir étudier leurs propriétés optiques et magnétiques. 

Si on excite ces matériaux radicalaires avec de la lumière, il est possible de les faire passer d’un état doublet à un état quartet. « C’est comme passer d’un état OFF à un état ON, comme si on pouvait écrire de l’information dedans à la manière des bits classiques, les éléments de mémoire de nos ordinateurs. On parle d’étape d’initialisation », explique Yoann Olivier. Cependant, ces éléments de mémoire moléculaires ne se comportent pas comme des bits classiques mais comme des bits quantiques ou qubits.

L’intérêt de cette recherche est double :

• Elle est innovante car elle démontre qu’avec la génération d’un état quartet, on peut faire passer le qubit de 2 à 4 niveaux, donc en théorie de doubler le nombre d’opérations qu’un ordinateur peut réaliser en un temps donné. Imaginez ce que cela signifie quand on parle de supercalculateurs.
• Elle est originale car elle prouve qu’on peut initialiser et lire ces qubits ainsi que les réinitialiser, tout cela dans un temps très court.

Ce qui est étonnant et très important à mentionner, c’est que ces propriétés physiques remarquables dépendent de manière cruciale de la structure chimique des matériaux ! 

Cet article publié dans la prestigieuse revue Nature est le fruit d’une collaboration entre les experts de plusieurs institutions : l’Université de Cambridge et l’Université de Swansea (UK), le Centre International de Physique Donostia de San Sebastian (ES), l’UMons et l’UNamur (BE).

• Les promoteurs : Richard H. Friend (Cambridge, UK), Emrys W. Evans (Swansea, UK), David Beljonne (UMons, BE), Yoann Olivier (UNamur, BE)
• A l’UNamur : Prof. Yoann Olivier, Dr. Giacomo Londi, Dr. Danillo Valverde, Gaetano Ricci (Doctorant FRIA)

Le rôle de Yoann Olivier et son équipe UNamur a permis la compréhension des mécanismes de l’initialisation, de la lecture et de l’effaçage des qubits grâce à des techniques de modélisation moléculaire.

C’est une recherche interdisciplinaire de longue haleine sur une thématique neuve dans l’étude des matériaux. Entre le 1er calcul et la publication dans Nature, 2 ans et demi se sont écoulés. Mais à terme, on peut imaginer remplacer les supercalculateurs actuels par des ordinateurs quantiques d’une puissance et d’une rapidité inégalées.

C’est un domaine passionnant, à la frontière entre deux disciplines qui semblent ne pas être compatibles. « L’occasion de faire de la nouvelle physique avec des matériaux moléculaires pour les physiciens et l’occasion de travailler sur des matériaux innovants aux propriétés physiques remarquables pour les chimistes », nous confie Yoann Olivier. 

Yoann Olivier avait rejoint l’UNamur en 2019 en tant que nouvel académique Chargé de cours aux Départements de chimie et de physique.  Il fait partie de l’Institut NISM, ce qui permet de renforcer l’équipe multidisciplinaire de chercheurs dans le domaine de la synthèse et de la fonctionnalisation de systèmes moléculaires et matériaux nouveaux (0 à 3D), du design de solides à architecture spécifique, des propriétés de leurs surfaces et du développement de techniques avancées pour l’étude de leurs propriétés physico-chimiques.

Être à moitié chimiste et à moitié physicien, ce n’est pas commun. Un challenge, certainement, mais aussi une belle opportunité qui se voit aujourd’hui couronnée de succès.

Bravo pour cette publication !

Yoann Olivier a obtenu sa licence en Sciences Physiques à l’UMons et a enchaîné par un doctorat en Chimie en 2008 toujours à l’UMons avec le Prof. Jérôme Cornil au sein du laboratoire de Chimie des Matériaux Nouveaux (CMN). De 2009 à 2013, il était Chargé de Recherche FNRS.  Durant cette période, il a effectué des séjours postdoctoraux à l’Université de Bologne (IT) et à l’Université de Cambridge (UK). De 2013 à 2019, il était de retour au CMN comme assistant de recherche.

A la fin de sa licence, il s’est intéressé à l’application de techniques numériques dans le domaine des sciences des matériaux. Pendant sa thèse, il s’est intéressé au transport de charge au sein de matériaux moléculaires π-conjugués utilisant une combinaison de techniques de modélisation moléculaire. Ses domaines d’intérêt sont la compréhension des processus électroniques dans les matériaux organiques 2D et les polymères conjugués, en utilisant une approche multi-échelle qui combine différentes approches de la chimie et physique computationnelle, notamment des méthodes de chimie quantique et de simulations de dynamique moléculaire.

Les applications de ses recherches sont nombreuses, tant d’un point de vue technologique (TV OLED, écrans de smartphones, …), de l’énergie (cellules photovoltaïques, panneaux d’éclairage, …) ou de la santé (appareils de monitoring, biosenseurs, …).

Titulaire d’un NARC fellowship 2021-2023 pour son projet FNRS-MIS « Imagine », Yoann Olivier est membre des Instituts NISM et naXys.

La physique vous intéresse ? Découvrez le Département de physique et les études qui y sont proposées.