Professor Alexandre Tkatchenko from the Physics and Materials Science Research Unit of the University of Luxembourg won a highly esteemed “Consolidator Grant” awarded by the European Research Council (ERC). Tkatchenko investigates the interactions between molecules, which determine the properties and behavior of materials. He will receive about 1.8 million euros funding over five years for his research project “Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments” (BeStMo).

When basic research improves our everyday lives

“Many everyday phenomena that we take for granted, for example the freezing of water or drugs curing diseases, are possible because of the quantum-mechanical interactions between molecules,” Prof.  Alexandre Tkatchenko explains his work. “However, our understanding of the underlying molecular interactions in large systems is still very poor. My project aims to develop advanced methods that help creating models of materials composed of thousands of molecules. With such models, we will be able to predict the behaviour of such large molecular structures with unprecedented accuracy and efficiency.” In the long run, Prof. Tkatchenko hopes to develop methods that could help to design smart and responsive materials, such as advanced molecular machines with possible applications in personalised medicine, cleaner environment, energy storage and transportation.

“After professors Jan Lagerwall, Stéphane Bordas and Massimiliano Esposito, professor Alexandre Tkatchenko is already the fourth researcher from the Faculty of Science, Technology and Communication (FSTC) to receive a prestigious ERC grant. This recognition demonstrates our ability to attract and retain talented scientists who carry out outstanding research activities,” enthuses Professor Paul Heuschling, Dean of the FSTC. University President Prof. Rainer Klump adds: “I am very pleased that Alexandre achieved this exceptional success so soon after his arrival in Luxembourg. Once again, this underscores the absolute top level of the Luxembourg physicists. The university and the whole country can be very proud of their excellent performance.”

Methods for modeling molecular interactions

After the Starting Grant that ran from 2011 to 2016, this is already the second ERC grant that was awarded to Prof. Tkatchenko.

Over the last five years, his research group has developed  methods for modeling the so-called “van der Waals forces”, which are part of a wide range of intermolecular interactions. These methods are now used worldwide in computer programmes for materials modeling and will provide the basis for the BeStMo project.

With the new funding, the research group aims to develop quantum-mechanical modeling methods for all known intermolecular interactions and combine physical models with machine learning (artificial intelligence) to discover novel phenomena in complex molecular systems. Together with researchers from the Technische Universität Berlin and the Fritz-Haber-Institute der Max-Planck-Gesellschaft, Prof. Tkatchenko developed an algorithm that learns from chemical data to generate new insights into complex molecular systems. They published their findings in January 2017 in the renowned scientific journal Nature Communications.

“We want to demonstrate the predictive power of our methods by applying them to challenging problems of relevance to society, such as the interaction of drugs with receptors, dynamics of water, cloud formation,” Prof. Tkatchenko explains, adding: “The best aspect of planning and winning an ERC grant is that my personal vision of many years can now be accomplished by forming a strong team of excellent researchers that work towards a unified goal of developing next-generation molecular simulation tools. I am very grateful to the University of Luxembourg, which took many crucial steps to make my ERC application successful.”

ERC Consolidator Grants are awarded to excellent young researchers to support them in establishing their own independent research team or programme. Thereby, the ERC hopes to promote the next generation of innovative top-level researchers and to retain research talent in Europe. Until now,  five researchers of the University of Luxembourg have won an ERC Grant.

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