Publications related to Names for sets of chemical elements

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 ...

Iop Publishing Ltd2024

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Nicola Colonna

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 Soc2024

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

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 ...

EPFL2023

Modeling 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 SOC2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

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

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Alberto Fabrizio, Sergio Vela Llausi, Simone Gallarati

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

The formation of the milky way halo and its dwarf satellites: a NLTE-1D abundance analysis. IV. Segue 1, Triangulumii, and Coma Berenices UFDs

Pascale Jablonka

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 PRESS2021

Using 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 RESEARCH2021

Crowding and the importance of grouping and segmentation processes in human vision

Alban Bornet

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 ...

EPFL2021

The formation of the Milky Way halo and its dwarf satellites: A NLTE-1D abundance analysis. V. The Sextans galaxy

Pascale Jablonka

We present a homogeneous set of accurate atmospheric parameters for a sample of eleven very metal-poor (-3.32

OXFORD UNIV PRESS2021

Chemiscope: 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

The Periodic Table and Kinetics?

André Merbach, Lothar Helm

Mendeleev in his first publication ordered the chemical elements following an apparent periodicity of properties such as atomic volume and valence. The reactivity of the elements was only studied systematically many years later. To illustrate the systemati ...

2019

Seasonal and event-based concentration-discharge relationships to identify catchment controls on nutrient export regimes

Camille Roland Marie Minaudo

The analysis of concentration-discharge (C-Q) relationships provides useful information on the processes controlling the mobilization and delivery of chemical elements into streams as well as biogeochemical transformations in river networks. Previous metri ...

2019

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

Alfredo Pasquarello, Assil Bouzid

Formation energies of C, Si, and Ge defects in beta-Ga2O3 are studied through hybrid functional calculations. The interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, but are more stable at low F ...

WILEY-V C H VERLAG GMBH2019

Electronic Structure-Dependent Surface Plasmon Resonance in Single Au-Fe Nanoalloys

Olivier Martin, Duncan Thomas Lindsay Alexander, Jérémy Butet, Gabriel David Bernasconi

The relationship between composition and plasmonic properties in noble metal nanoalloys is still largely unexplored. Yet, nanoalloys of noble metals, such as gold, with transition elements, such as iron, have unique properties and a number of potential app ...

2019

Non-Precious Electrodes for Practical Alkaline Water Electrolysis

Hubert Girault, Alberto Battistel, Alejandro Nicolás Colli

Water electrolysis is a promising approach to hydrogen production from renewable energy sources. Alkaline water electrolyzers allow using non-noble and low-cost materials. An analysis of common assumptions and experimental conditions (low concentrations, l ...

2019

Critical raw materials: A perspective from the materials science community

Heinrich Hofmann

Functional materials are crucial to meet today's societal challenges and needs, such as the transition towards low carbon energy production to reduce climate change, renewable energies and green economy, clean mobility and improved communication. In order ...

ELSEVIER SCIENCE BV2018

Slowing the Kinetics of Alumina Sol-Gel Chemistry for Controlled Catalyst Overcoating and Improved Catalyst Stability and Selectivity

Jeremy Luterbacher, Yuan-Peng Du, Florent Emmanuel Héroguel

Catalyst overcoating is an emerging approach to engineer surface functionalities on supported metal catalyst and improve catalyst selectivity and durability. Alumina deposition on high surface area material by sol–gel chemistry is traditionally difficult t ...

2018

Vertical changes of the Co and Mn speciation along a lateritic regolith developed on peridotites (New Caledonia)

Gabrielle Dublet, Vincent Noel

Because they can host significant amounts of Co, the Mn-oxides are commonly considered as the major Co-bearing mineral species in lateritic environments. However, little is known about the process leading to the formation and/or the weathering of these Co- ...

Pergamon-Elsevier Science Ltd2017