Publications associées à Histoires consistantes

Probing structural and dynamic properties of MAPbCl3 hybrid perovskite using Mn2+ EPR

Hybrid methylammonium (MA) lead halide perovskites have emerged as materials exhibiting excellent photovoltaic performance related to their rich structural and dynamic properties. Here, we use multifrequency (X-, Q-, and W-band) electron paramagnetic reson ...

Royal Soc Chemistry2024

Advancing high-throughput combinatorial aging studies of hybrid perovskite thin films via precise automated characterization methods and machine learning assisted analysis

Christian Michael Wolff, Austin George Kuba, Alexander Wieczorek

To optimize material stability, automated high-throughput workflows are of increasing interest. However, many of those workflows either employ synthesis techniques not suitable for large-area depositions or are carried out in ambient conditions, which limi ...

Royal Society of Chemistry2024

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

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Michele Ceriotti, Philip Robin Loche, Kevin Kazuki Huguenin-Dumittan

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

Amer Chemical Soc2023

Energy-based comparison between the Fourier-Galerkin method and the finite element method

Thomas Willem Jan de Geus

The Fourier-Galerkin method (in short FFTH) has gained popularity in numerical homogenisation because it can treat problems with a huge number of degrees of freedom. Because the method incorporates the fast Fourier transform (FFT) in the linear solver, it ...

ELSEVIER2020

Measurement data interpretation and prediction for optimal management of bridges

Marco Proverbio

For many developed countries, the asset management of aging infrastructure continues to present challenges and risks. Around the world, built-environment assets such as bridges, require functional changes and future-proofing in order to accommodate new and ...

EPFL2019

An introduction to the problem of bridging quantum and classical dynamics

Sara Bonella

Simulating the exact quantum dynamics of realistic interacting systems is presently a task beyond reach but for the smallest of them, as the numerical cost for solving the time-dependent Schrodinger equation scales exponentially with the number of degrees ...

Springer Heidelberg2015

Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals

Alfredo Pasquarello, Hannu-Pekka Komsa

The formation energies and charge transition levels of vacancy and antisite defects in GaAs and In0.5Ga0.5As are calculated through hybrid density functionals. In As-rich conditions, the As antisite is the most stable defect in both GaAs and InGaAs, except ...

2012

Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals

Alfredo Pasquarello, Carlo Massobrio, Mikhail Kibalchenko

Structural assignments are determined for Se-77 and Ge-73 chemical shifts through density-functional NMR calculations for GeSe2, Ge4Se9, and GeSe crystals. In particular, a very good agreement between calculated and measured Se-77 isotropic chemical shifts ...

2010

Evaluation of Cost-Effective Technologies for Highly Efficient Silicon-Based Solar Cells

Luca Gautero

The work underscores the feasibility of highly efficient silicon solar cell structures manufactured with high throughput machines. The main challenge consists in the implementation of more performant structures of intrinsic higher complexity. These structu ...

EPFL2010