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Concept

Élément chimique

Publications associées (29)

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel

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 ...

ROYAL SOC CHEMISTRY2023

Micromechanics of oxide inclusions in ferrous alloys

Alejandra Inés Slagter

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 ...

EPFL2023

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

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 ...

EPFL2022

One- and two-step semi-Lagrangian integrators for arbitrary Lagrangian-Eulerian-finite element two-phase flow simulations

John Richard Thome, Gustavo Rabello Dos Anjos

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 ...

WILEY2022

Human- and machine-centred designs of molecules and materials for sustainability and decarbonization

Sokseiha Muy

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 ...

NATURE PORTFOLIO2022

The first generations of stars in the Local Group

Romain Ely Roland Lucchesi

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 ...

EPFL2022

Investigation of new particle formation mechanisms and aerosol processes at Marambio Station, Antarctic Peninsula

Lubna Dada

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. ...

Copernicus GmbH2022

Highly Ordered and Thermally Stable FeRh Cluster Superlattice on Graphene for Low-Temperature Catalytic CO Oxidation

Harald Brune, Jean-Guillaume De Groot, Hao Yin

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 ...

WILEY-V C H VERLAG GMBH2022

Window Size Effects on Subjective Impressions of Daylit Spaces: Indoor Studies at High Latitudes Using Virtual Reality

Marilyne Andersen, Jan Wienold, Kynthia Chamilothori

Daylight provision to the indoor space is affected by different building elements that cannot be fully controlled by the users, such as the window size of a space. The dimensions of the fenestration not only affect the lighting levels, but they also affect ...

2021