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Concept

Atome d'hydrogène

Publications associées (33)

Equivariant Diffusion for Molecule Generation in 3D

Clément Arthur Yvon Vignac

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly operates on bot ...

JMLR-JOURNAL MACHINE LEARNING RESEARCH2022

H I constraints from the cross-correlation of eBOSS galaxies and Green Bank Telescope intensity maps

Jean-Paul Richard Kneib

We present the joint analysis of Neutral Hydrogen (H I) Intensity Mapping observations with three galaxy samples: the Luminous Red Galaxy (LRG) and Emission Line Galaxy (ELG) samples from the eBOSS survey, and the WiggleZ Dark Energy Survey sample. The H I ...

OXFORD UNIV PRESS2022

Quantum Circuits for the Preparation of Spin Eigenfunctions on Quantum Computers

Alessandro Carbone

The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wave functions that are relevant in the behavior of the system under study. Hamiltonian symmetries are important instruments used to classif ...

MDPI2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Jigyasa Nigam, Guillaume André Jean Fraux, Sergey Pozdnyakov

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Xiao Zhou

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

Hydrogen Intensity and Real-Time Analysis Experiment: 256-element array status and overview

Jean-Paul Richard Kneib, Emma Elizabeth Tolley, Carolyn Marie Crichton

The Hydrogen Intensity and Real-time Analysis Experiment (HIRAX) is a radio interferometer array currently in development, with an initial 256-element array to be deployed at the South African Radio Astronomy Observatory Square Kilometer Array site in Sout ...

SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS2022

SPAHM: the spectrum of approximated Hamiltonian matrices representations

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying philosophy: they all r ...

2022

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Eduardo Carrascosa Casado

Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) have been suggested to catalyze the formation of H-2 in certain regions of space, but it remains unclear under which circumstances this mechanism is viable given the reduced carbon backbone stabilit ...

2021

Atomic data for the

Carmela Lardo

Context. We describe the atomic and molecular data that were used for the abundance analyses of FGK-type stars carried out within the Gaia-ESO Public Spectroscopic Survey in the years 2012 to 2019. The Gaia-ESO Survey is one among several current and futur ...

EDP SCIENCES S A2021

A novel hydrogenic spectroscopic technique for inferring the role of plasma-molecule interaction on power and particle balance during detached conditions

Basil Duval, Kevin Henricus Annemarie Verhaegh, Mirko Wensing, Artur Perek

Detachment, an important mechanism for reducing target heat deposition, is achieved through reductions in power, particle and momentum; which are induced through plasma-atom and plasma-molecule interactions. Experimental research in how those reactions pre ...

IOP PUBLISHING LTD2021

A study of the influence of plasma-molecule interactions on particle balance during detachment

Basil Duval, Christian Gabriel Theiler, Artur Perek, Kevin Henricus Annemarie Verhaegh, Mirko Wensing

In this work we provide experimental insights into the impact of plasma-molecule interactions on the target ion flux decrease during divertor detachment achieved through a core density ramp in the TCV tokamak. Our improved analysis of the hydrogen Balmer s ...

Elsevier2021

Sommerfeld Integrals and Their Relation to the Development of Planar Microwave Devices

Juan Ramon Mosig, Krzysztof Michalski

This paper deals with the mathematical expressions called Sommerfeld integrals. Introduced by A. Sommerfeld in 1909, they are mathematically equivalent to inverse Hankel transforms. The original historical goal of these integrals was to provide an accurate ...

Ieee-Inst Electrical Electronics Engineers Inc2021

Quantification of hydrogen in nanostructured hydrogenated passivating contacts for silicon photovoltaics combining SIMS-APT-TEM: A multiscale correlative approach

Franz-Josef Haug, Aïcha Hessler-Wyser, Quentin Thomas Jeangros, Mario Joe Lehmann

Multiscale characterization of the hydrogenation process of silicon solar cell contacts based on c-Si/SiOx/ncSiCx(p) has been performed by combining dynamic secondary ion mass-spectrometry (D-SIMS), atom probe tomography (APT), and transmission electron mi ...

ELSEVIER2021