Qualitative link between work of adhesion and thermal conductance of metal/diamond interfaces

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

Juliette Veronique Schleicher, Ganna Gryn'ova

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

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Experimental study of the hydrodynamic and thermal performances of ventilated wall structures

Dolaana Khovalyg, Mohammad Rahiminejad

The presence of a ventilated air gap behind the external cladding in a building envelope is known to have a tangible contribution to the overall performance of the wall assembly. In the present study, the hydrodynamic and thermal performances of ventilated ...

2023

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

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

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

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao, Miki Bonacci, Andrea Ferretti

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Effect of a temperature gradient on the screening properties of ionic fluids

Andrea Grisafi, Federico Grasselli

The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet the screening behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of thermoelectric p ...

AMER PHYSICAL SOC2023

The two-point correlation function covariance with fewer mocks

Cheng Zhao

We present FITCOV an approach for accurate estimation of the covariance of two-point correlation functions that requires fewer mocks than the standard mock-based covariance. This can be achieved by dividing a set of mocks into jackknife regions and fitting ...

Oxford Univ Press2023

EGG Objective characterization of cybersickness symptoms towards navigation axis

Ronan Boulic, Nana Tian, Khalil Haroun Achache, Ali Raed Ben Mustapha

The current study sought to objectively evaluate cybersickness by utilizing Electrogastrogram (EGG) physiological data in relation to three different navigation axes: Translational movement along the longitudinal and lateral axes, and rotation along the ve ...

IEEE2023

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