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Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...
Detailed chemical abundances of very metal-poor (VMP; [Fe/H] < -2) stars are important for better understanding the first stars, early star formation, and chemical enrichment of galaxies. Big on-going and coming high-resolution spectroscopic surveys provid ...
OXFORD UNIV PRESS2023
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Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...
College Pk2023
Nitrous oxide (N2O; ‘laughing gas’) is a powerful oxidant, but chemical transformations are hampered by the inert character of this gas. Recent advances in using N2O as an oxidant in metal-catalyzed reactions are discussed. The focus will be on reactions t ...
Elsevier2023
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Optimising the hydration of cementitious materials is crucial to leverage their full potential and avoid wasting resources, embodied energy and CO2. Understanding the fundamental mechanisms is key to reach these objectives. In this paper, we review progres ...
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven si ...
Washington2023
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Dual photoredox−transition-metal catalysis has emerged as a powerful tool for the development of chemical transformations. However, its application in the selective difunctionalization of 1,3-dienes remains essentially unexploited. By the synergistic actio ...
2023
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In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to o ...
2023
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Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...
We investigate the momentum-resolved spin and charge susceptibilities, as well as the chemical potential and double occupancy in the two-dimensional Hubbard model as functions of doping, temperature, and interaction strength. Through these quantities, we i ...
