Concept

Transition metal

Related publications (831)

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 ...

Bristol2024

Continuous Supercritical Water Impregnation Method for the Preparation of Metal Oxide on Activated Carbon Composite Materials

Christian Ludwig

Metal oxide (MexOy) nanomaterials are used as catalysts and/or sorbents in processes taking place in supercritical water (scH2O), which is the “green” solvent needed to obtain energy-relevant products. Their properties are significantly influenced by the s ...

2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

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We studied the influence of the Planetary Boundary Layer (PBL) on the air masses sampled at the mountaintop Hellenic Atmospheric Aerosol and Climate Change station ((HAC) 2 ) at Mount Helmos (Greece) during the Cloud-AerosoL InteractionS in the Helmos back ...

Stockholm Univ Press2024

Chalcogen bonding catalysis

Jieping Zhu

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

2024

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

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

Synthesis, isolation and application of a sila-ketenyl anion

Rosario Scopelliti, Shiori Fujimori

Ynolates or ketenyl anions, [RCCO]-, are negatively charged reactive intermediates, which can be generated in situ and used for divergent chemical transformations. Ynolates can react either at the oxygen or carbon centres or across the C-C triple bond, mak ...

London2023

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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

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

College Pk2023

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