Publications associées à Dynamic structure factors of Cu, Ag, and Au: Comparative study from first principles

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Sandip De, Nataliya Lopanitsyna, Guillaume André Jean Fraux, Arslan Mazitov

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

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

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

The hindbrain and cortico-reticular pathway in adolescent idiopathic scoliosis

Bénédicte Marie Maréchal

AIM: To characterise the corticoreticular pathway (CRP) in a case -control cohort of adolescent idiopathic scoliosis (AIS) patients using high -resolution slice -accelerated readoutsegmented echo -planar diffusion tensor imaging (DTI) to enhance the discri ...

W B Saunders Co Ltd2024

Influence of Ventilation on Formation and Growth of 1-20 nm Particles via Ozone-Human Chemistry

Dusan Licina, Shen Yang, Marouane Merizak, Meixia Zhang

Ozone reaction with human surfaces is an important source of ultrafine particles indoors. However, 1-20 nm particles generated from ozone-human chemistry, which mark the first step of particle formation and growth, remain understudied. Ventilation and indo ...

Amer Chemical Soc2024

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

Euclid: Validation of the MontePython forecasting tools

Slobodan Ilic, Georges Meylan, Frédéric Courbin, Julien Lesgourgues, Richard Massey, Maurizio Martinelli, Jean-Luc Starck, Yi Wang

Context. The Euclid mission of the European Space Agency will perform a survey of weak lensing cosmic shear and galaxy clustering in order to constrain cosmological models and fundamental physics. Aims. We expand and adjust the mock Euclid likelihoods of t ...

Edp Sciences S A2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Ganna Gryn'ova, Juliette Veronique Schleicher

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 SOC2023

Towards a multiscale point cloud structural similarity metric

Touradj Ebrahimi, Davi Nachtigall Lazzarotto

Point clouds are effective data structures for the rep- resentation of three-dimensional media and hence adopted in a wide range of practical applications. In many cases, the portrayed data is expected to be visualized by humans. After acquisition, point c ...

IEEE2023

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Riccardo Rota

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

IOP Publishing Ltd2023

A New Analytical Approximation of the Fluid Antenna System Channel

Malek Khammassi

Fluid antenna systems (FAS) are an emerging technology that promises a significant diversity gain even in the smallest spaces. It consists of a freely moving antenna in a small linear space to pick up the strongest received signal. Previous works in the li ...

Ieee-Inst Electrical Electronics Engineers Inc2023

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

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

Saliency prediction in 360° architectural scenes: Performance and impact of daylight variations

Marilyne Andersen, Sabine Süsstrunk, Kynthia Chamilothori, Bahar Aydemir, Caroline Karmann, Seungryong Kim

Saliency models are image-based prediction models that estimate human visual attention. Such models, when applied to architectural spaces, could pave the way for design decisions where visual attention is taken into account. In this study, we tested the pe ...

2023

Zinc carboxylate optimization strategy for extending Al-air battery system's lifetime

Thi Ha My Pham, Andreas Züttel, Liping Zhong, Manhui Wei

Although Al-air batteries are expected to be the candidates for energy conversion systems in renewable energy market due to the higher energy density, richer reserves, and lighter mass of Al metal, the anode self-discharge is seen as a notorious issue that ...

ELSEVIER SCI LTD2023

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

Deep excavation of the impact from endogenous and exogenous uncertainties on long-term energy planning

François Maréchal, Xiang Li

Endogenous and exogenous uncertainties exert significant influences on energy planning. In this study, we propose a systematic methodology to excavate the uncertainty space, by combining mix-integer linear programming (MILP), Monte Carlo simulation, and ma ...

ELSEVIER2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

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 ...

Amer Physical Soc2023