Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...
Oxide inclusions are inevitably present in steel as a direct consequence of the steelmaking process; as a result, a cubic centimetre of modern steel will generally contain about a million of these hard and brittle micrometre-sized ceramic particles. Inclus ...
The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...
Semi-Lagrangian (SL) schemes are of utmost relevance to simulate two-phase flows where advection dominates. The combination of SL schemes with the finite element (FE) method and arbitrary Lagrangian-Eulerian (ALE) dynamic meshes yields a strong ingredient ...
Data-driven approaches based on high-throughput capabilities and machine learning hold promise in revolutionizing human-centred materials discovery for sustainability and decarbonization. This Review examines the strengths and limitations of different trad ...
The different projects of this thesis contribute to improving our understanding of the early chemical evolution of the galaxies.
The standard cosmological model states an hierarchical formation of the galaxies, the dwarf galaxies being the first stellar sy ...
Understanding chemical processes leading to the formation of atmospheric aerosol particles is crucial to improve our capabilities in predicting the future climate. However, those mechanisms are still inadequately characterized, especially in polar regions. ...
We report on bimetallic FeRh clusters with a narrow size-distribution grown on graphene on Ir(111) as a carbon-supported model catalyst to promote low-temperature catalytic CO oxidation. By combining scanning tunneling microscopy with catalytic performance ...
