Pioneering discoveries
Our team has pioneered advanced methods for accurately describing van der Waals interactions, which play a crucial role in molecular interactions. Among these methods, the Tkatchenko-Scheffler (TS) method stands out as a parameter-free approach that enables accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations.
Another efficient technique is the Many-Body Dispersion method, which goes beyond the pairwise TS method by including many-body interactions via coupled harmonic oscillators together with the self-consistent screening equation of classical electrodynamics. These cutting-edge methods are highly effective for predicting and understanding intermolecular interactions in a wide range of applications.
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Our collaborative research with Fritz-Haber Institute, University of Padova, and Cornell University has revealed a groundbreaking insight into the nature of van der Waals forces. Contrary to the conventional view of these forces as mutual attractions between particles, our study demonstrates that they can be regarded as a coupling of waves. This discovery has important implications for materials on a large
scale, where van der Waals forces are essential. Our research provides a qualitative framework for describing van der Waals forces at the nanoscale, and yields quantitative insights into how these interactions affect the physical and chemical properties of materials.
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Our work presents a new approach and makes concrete predictions for solving the so-called “cosmological constant puzzle”, which has existed since Albert Einstein applied his famous general theory of relativity to the Universe in 1917. This is a real mystery, which refers to the fact that quantum mechanics yields a “prediction” of vacuum energy density that is 10^120 times larger than the cosmological constant determined from astrophysical measurements of the Universe expansion using the Hubble space telescope or the Planck space mission. We propose a paradigm shift by a new model based on the idea to calculate the self-interaction energy of vacuum, which is caused by virtual particles that are created and destroyed out of the vacuum. Remarkably, our calculations yield a value of the energy density in excellent agreement with the observed cosmological constant. Our results also provide a novel interpretation for the origin of dark energy and strengthen the connection between microscopic quantum mechanics and theories of the Universe. This paves the way to merge general relativity and quantum theory – the remaining “black hole” in modern physics.
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At the forefront of drug, catalyst, and material discovery lies the exploration of uncharted chemical space. Our team specializes in developing machine learning models that can predict the properties of systems ranging from small molecules to crystals and large (bio)molecules with remarkable accuracy. By leveraging these techniques, we aim to catalyze a “chemical discovery revolution” that could transform the field of molecular simulations, making them more efficient and accurate, while also accelerating the pace of material discovery.
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Together with the La Trobe and Swinburne Universities in Melbourne and ETH Zurich we offered an explanation for brain shrinkage observed in COVID-19 patients, identifying neurotoxins encoded by the virus genome. ORF6 and ORF10 molecules, toxic to nerve cells, are not targets for the immune system and remain consistent in strains. The neurotoxins have a similar tendency to human amyloid proteins, forming neurotoxic amyloid. While amyloid can cause damage, healthy brains can protect themselves from it. The identification of amyloid as a cause for symptoms in long COVID is promising, as it can eventually be cleared by the system.
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