An increasingly important part of chemistry, solid-state physics, and materials science takes place at the computer, allowing for new understanding, a reduction of experimental trial-and-error procedures, and energy and money savings. This requires highly accurate reproduction of phenomena at different scales, but the quantum scale (electrons) is by far the most challenging. Because it is an excellent compromise between accuracy and computational cost, Density Functional Theory (DFT) is the method of choice for the electronic structure problem. Although exact in principle, in practical applications DFT must rely on approximations, which may fail sometimes in unexpected ways, hampering the overall predictive power of computational chemistry, solid-state physics and materials sciences. The two main challenges for current DFT methodologies are strong correlation and long-range dispersion (van der Waals) interactions. Strong correlation occurs in systems in which the interaction between the electrons disrupts the physics of the underlying non-interacting model system of DFT. Long-range dispersion interactions are inherently non local and arise from the electrodynamic coupling between charge fluctuations in matter. They are omnipresent in chemistry, biology, and physics, determining protein folding, the structure of DNA, the physics of layered materials, just to name a few examples. These two fundamental problems have been usually kept separated in the literature, with very different - often empirical and ad hoc- strategies proposed to deal with them. The main goal of my Vici project is to develop a theoretical methodology in a pure DFT formalism to treat dispersion interactions, in a unified framework with strong correlation, using in a new way results in the limit in which the interactions between the electrons become infinitely strong.

The ESOR (European Symposium on Organic Reactivity) series is a string of biennial events that are hosted in different European cities. The conferences highlight the most recent results in organic reactivity. They are dedicated to fundamental chemical research in reaction mechanisms, theory of molecular reactivity, molecular machines, functional molecules, supramolecular chemistry, photochemistry, systems chemistry, surface and interface chemistry. In 2023 the conference will be held at the Vrije Universiteit Amsterdam.

Quantum Dots (QDs) are versatile nanoscale materials that are increasingly used to boost efficiency in lighting and solar energy conversion devices. While QDs can be tailored to exhibit desirable opto-electronic properties, their synthesis still requires a lengthy trial-and-error procedure to find the right starting reagents (precursors) and ideal experimental conditions. In this proposal, we aim to greatly speed up this process by developing a robust and reliable automated screening workflow in which quantum chemical software packages are combined with statistical data analysis tools. Unique and crucial in this approach is the ability to explicitly include the experimental conditions in all stages of the QD synthesis. In this manner, we create reliable models for which we can design highly parallelized Python workflows to quickly filter out suitable precursors for the preparation of novel QDs. The machine-learning libraries necessary for statistical analysis and pattern recognition will be deployed inside QMWorks, a Python package constructed to support massively parallel execution of quantum chemical modelling workflows. Using the multiscale modelling facilities in QMWorks, we will be able to avoid redundant calculations and achieve a prediction speed that allows for direct interaction with experimental colleagues that will ultimately test the candidate materials.

Wij organiseren The International Conference on Relativistic Effects in Heavy Elements (REHE). Dit is het grootste internationale evenement waar de meerderheid van de theoretische natuurkundigen en scheikundigen die werken aan de zwaarste atomen samenkomen, en wordt elke twee jaar georganiseerd. Het doel van de conferentie is om de meest prominente leden van deze gemeenschap, afkomstig uit praktisch alle continenten (Europa, Azië, Noord en Zuid Amerika, en Oceanië), samen te brengen en een gelegenheid te geven om zowel de meest geavanceerde en recente ontwikkelingen in hun veld te bespreken, als nieuwe samenwerkingen te creëren en bestaande te verdiepen.