Concept
Names for sets of chemical elements
Related publications (39)
Surface segregation in high-entropy alloys from alchemical machine learning
Michele Ceriotti, Guillaume André Jean Fraux, Arslan Mazitov, Sandip De, Nataliya Lopanitsyna
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...
Bristol2024Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides
Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...
Amer Chemical Soc2024Modelling of metal alloys in realistic conditions with machine learning
Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...
EPFL2023Modeling high-entropy transition metal alloys with alchemical compression
Michele Ceriotti, Guillaume André Jean Fraux, Sandip De, Nataliya Lopanitsyna
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in cat ...
AMER PHYSICAL SOC2023Modeling non-covalent interactions in condensed phase
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 ...
EPFL2022The formation of the milky way halo and its dwarf satellites: a NLTE-1D abundance analysis. IV. Segue 1, Triangulumii, and Coma Berenices UFDs
We present atmospheric parameters and abundances for chemical elements from carbon to barium in metal-poor stars in Segue 1 (seven stars), Coma Berenices (three stars), and Triangulum II (one star) ultrafaint dwarf galaxies (UFDs). The effective temperatur ...
OXFORD UNIV PRESS2021Spatio-temporal controls of C–N–P dynamics across headwater catchments of a temperate agricultural region from public data analysis
Characterizing and understanding spatial variability in water quality for a variety of chemical elements is an issue for present and future water resource management. However, most studies of spatial variability in water quality focus on a single element a ...
2021Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks
Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka
Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...
NATURE RESEARCH2021Crowding and the importance of grouping and segmentation processes in human vision
Human vision has evolved to make sense of a world in which elements almost never appear in isolation. Surprisingly, the recognition of an element in a visual scene is strongly limited by the presence of other nearby elements, a phenomenon known as visual c ...
EPFL2021Chemiscope: interactive structure-property explorer for materials and molecules
Michele Ceriotti, Guillaume André Jean Fraux
The number of materials or molecules that can be created by combining different chemical elements in various proportions and spatial arrangements is enormous. Computational chemistry can be used to generate databases containing billions of potential struct ...
2020