Concept
Affinité électronique
Publications associées (141)
Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections
Alfredo Pasquarello, Aleksei Tal, Thomas Bischoff
We demonstrate the importance of addressing the F vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in manybody perturbation theory. In particular, we consider an effective vertex function in both the polariz ...
Natl Acad Sciences2024Electron transfer reactions and their role in soil carbon cycling
Electron transfer reactions are central to the transformation of energy in the environment and play an important role in biogeochemical element cycling. In soils, one of the main drivers of carbon cycling is the activity of organisms that utilize the energ ...
2024Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites
Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...
EPFL2024Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor
Juliette Veronique Schleicher, Ganna Gryn'ova
Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...
AMER CHEMICAL SOC2023Plasmonic effects in the neutralization of slow ions at a metallic surface
Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...
WILEY-V C H VERLAG GMBH2023Fermi energy determination for advanced smearing techniques
Nicola Marzari, Flaviano José Dos Santos
Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials where they improve the accuracy of Brillouin-zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a fictitious elect ...
AMER PHYSICAL SOC2023