Your research ranges from fundamental to applied chemistry. Can you explain what you do?

My background is in fundamental chemistry and physics—the study of the basic principles that govern matter, from atoms and molecules to the chemical bonds that connect them. During my Ph.D., I focused on developing theoretical concepts and converting them into computer codes, which required a lot of mathematics, rigor, and careful methodology.

I have always been fascinated by physical and theoretical chemistry. Synthetic chemistry in the lab can sometimes be compared to cooking—you follow a recipe and observe the results. My husband is an organic chemist and also the cook in our family; he always tells me to go play the piano while he’s in the kitchen! I’m not allowed anywhere near it. 😊

What truly fascinates me is understanding why things work in a certain way, not just that they work. My group performs computer simulations that allow us to probe reaction mechanisms at the molecular level. These simulations help us explain experimental observations, make quantitative predictions, and even design new molecular systems and materials that can later be tested and refined in the laboratory.

Currently, a large portion of my research focuses on metal–organic frameworks, or MOFs—materials made of metal ions/clusters linked by organic molecules. MOFs are exciting because of their enormous surface areas and highly tunable pore structures, which make them ideal for a wide range of applications. We are particularly interested in using MOFs to address climate change challenges, for example, by capturing carbon dioxide, storing hydrogen, and purifying water. Beyond these, MOFs are also being explored for catalysis, drug delivery, and even as sensors for detecting pollutants and biomolecules.

You're a scientific leader in the field of computational chemistry. How did you come to choose this path?

I grew up in Italy, in a very supportive environment. My mother was a mathematics teacher, and my father was an engineer, so I was surrounded by numbers, logic, and curiosity from an early age. I was always drawn to mathematics, physics, and chemistry, and my parents encouraged me to be ambitious and to pursue excellence in whatever I did. Their support and belief in me gave me the confidence to follow my curiosity wherever it led.

During your education, did you encounter difficulties linked to the fact that you are a woman?

Of course. At that time, society was still very stereotyped and biased. My grandfather, who admired my determination, used to say I would become a high school headmaster—that was already considered quite an achievement for a woman then!  My professors were kind and encouraging, but when they saw my academic performance, they assumed I would become a high school teacher, which was considered the highest position most people could imagine for a woman in science. Nobody would have said “astronaut” or “CEO of a large company”—those roles were thought to be reserved for men. Things turned out differently. By the time I was doing my Ph.D., my parents were proud of me, though I don’t think they expected me to have this kind of career. And I am truly passionate about my job—it never feels routine.

Do you have a message for the young generation?

The most important thing is to find your passion. You will spend a large part of your life working, so you might as well do something you genuinely love. When you love what you do, you naturally find the strength and motivation to persevere.

I like to quote the Italian author Primo Levi, who wrote in the Wrench: “Finding a job you like is the closest approximation to happiness in this world.” As a woman—and even though things have improved—you still have to work very hard to demonstrate your worth. I deeply believe in excellence, and I value it when I see it in others, regardless of gender. Excellence speaks for itself. 

I also believe that family, friends, and mentors are indispensable sources of inspiration. You need role models and supportive figures to help you grow, stay passionate, and strive for excellence. We are fortunate to live in a privileged environment where many opportunities are within reach. 

My advice is to use that privilege to make a difference—by finding your passion and pursuing it wholeheartedly.

Laura Gagliardi is a professor at the University of Chicago, United States of America. 

Picture credit - University of Chicago

After her scholarship in Bologna, Italy, a post-doctoral position in Cambridge, England, she began her independent academic career in Palermo, Italy, then in Geneva, Switzerland. In 2009, she moved to the United States where she was a professor at the University of Minnesota. She remained there until her move to the University of Chicago in 2020. She is the Richard and Kathy Leventhal Professor at the University of Chicago with a joint appointment at the Department of Chemistry and the Pritzker School of Molecular Engineering. 

In addition to her dedication to science, Laura is a strong advocate for women in science, technology, engineering, and mathematics.

Laura Gagliardi was awarded this prestigious Solvay chair in Chemistry for her groundbreaking work on electronic structure methods for complex chemical systems, which highlights her leadership and impact on the world of chemistry.

The first MG-ERC conference, dedicated to advances in inorganic chemistry, coordination chemistry and catalysis, is a first in Europe. Over a hundred researchers from 12 countries and 32 institutions accepted the invitation from Professor Guillaume Berionni, who organized the event with Professor Steven Nolan (Ghent University). The two researchers succeeded in bringing together leading experts working in the fields of heteroatom chemistry, coordination chemistry, catalysis, and inorganic chemistry.

The luminaries from prestigious universities (Oxford, Berlin, Laval, Paris-Saclay...) unanimously praised the scientific excellence and "exemplary" organization of this first edition. Many even described MG-ERC as "one of the best chemistry conferences" they had ever attended.

The event was co-financed by the European Research Council (ERC), ChemistryEurope, the Royal Society of Chemistry, the CGB, the FNRS CHIM Doctoral School, the NISM, as well as several industrial partners (ACS Publications, Analis & Advion Interchim Scientific®, BUCHI, Chemical Synthesis, Magritek). The organizers would like to thank these sponsors for their support in raising the international profile of this first event. They have also made it possible to award prizes for the best oral and poster presentations by young researchers.

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.