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Concept

Dipole

Publications associées (29)

Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Bin Ding, Xianfu Zhang

Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

Wiley-VCH Verlag Gmbh2024

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

Nature Portfolio2023

Frequency and time domains interactions in nanophotonics

Andrei Kiselev

In this thesis, we discuss the problems of scattering and optical manipulation related to nanosystems of different complexities. The multipolar decomposition method is used to represent scattering processes in nanosystems as a series of elementary excitati ...

EPFL2023

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Francesco Aquilante

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

AMER CHEMICAL SOC2023

Materials engineering for improved stability of perovskite solar cells

Yeonju Kim

Halide perovskites have gained tremendous attention over the past decade, but the poor stability of perovskite solar cells (PSCs) under operating conditions hampers their practical application. This thesis investigates materials that can be used to enhance ...

EPFL2023

Diffusion-Bonding Between Strands and Modeling of Splices of Nb3Sn Rutherford Cables

Pierluigi Bruzzone, Kamil Sedlák, Nikolay Bykovskiy

Particle accelerators foresee the use of Nb3Sn in the next generation of dipole magnets. A common design strategy is to grade the coil, i.e., to optimize the quantity of superconductor in the turns with respect to the magnetic field intensity. As a consequ ...

IEEE Institute of Electrical and Electronics Engineers2022

Controlling the magnetic and electric responses of dielectric nanoparticles via near-field coupling

Olivier Martin, Andrei Kiselev

Among the two materials families used in nanophotonics, the fundamental mode for metal nanostructures is electric, while that for dielectric nanostructures is magnetic. Consequently, the optical properties of hybrid dimers that incorporate both materials h ...

2022

Impact of dipole-dipole interactions on motility-induced phase separation

Ignacio Pagonabarraga Mora, Elena Sesé Sansa

We present a hydrodynamic theory for systems of dipolar active Brownian particles which, in the regime of weak dipolar coupling, predicts the onset of motility-induced phase separation (MIPS), consistent with Brownian dynamics (BD) simulations. The hydrody ...

ROYAL SOC CHEMISTRY2022

Characterization of the Radiation Resistance of Glass Fiber Reinforced Plastics for Superconducting Magnets

Cinta Lucia Marraco Borderas

The overall performance of accelerator magnets strongly relies on electrical and mechanical robustness of their components. With an increase of the energy, future particle accelerators will have to withstand integral doses of ionizing radiation of up to se ...

IEEE Institute of Electrical and Electronics Engineers2022

Dipole polarizability of time-varying particles

Romain Christophe Rémy Fleury, Theodoros Koutserimpas, Mohammad Sajjad Mirmoosa

Invariance under time translation (or stationarity) is probably one of the most important assumptions made when investigating electromagnetic phenomena. Breaking this assumption is expected to open up novel possibilities and result in exceeding conventiona ...

2022

Modeling of saturated external MHD instabilities in tokamaks: A comparison of 3D free boundary equilibria and nonlinear stability calculations

Jonathan Graves

3D free boundary equilibrium computations have recently been used to model external kinks and edge harmonic oscillations (EHOs), comparing with linear MHD stability codes, and nonlinear analytic theory [Kleiner et al., Phys. Plasma Controlled Fusion 61, 08 ...

2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Kevin Sivula

An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...

ELSEVIER2022

Dipolar-stabilized first and second-order antiskyrmions in ferrimagnetic multilayers

Dirk Grundler, Ping Che

Skyrmions and antiskyrmions are topologically protected spin structures with opposite vorticities. Particularly in coexisting phases, these two types of magnetic quasi-particles may show fascinating physics and potential for spintronic devices. While skyrm ...

Nature Research2021

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Frédéric Célerse

Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...

AMER CHEMICAL SOC2021

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Studies of cold chemistry in crossed and merged neutral beams

Silvia Tanteri

In this thesis we present the design of two setups to study low-energy collisions between neutral species: an electron velocity map imaging for chemi-ionisation reactions and a merged electrostatic guide for polar molecules scattering. In the past few yea ...

EPFL2021

Universal Quantum Computing Using Electronuclear Wavefunctions of Rare-Earth Ions

Gabriel Aeppli

We propose a scheme for universal quantum computing based on Kramers rare-earth ions. Their nuclear spins in the presence of a Zeeman-split electronic crystal field ground state act as "passive" qubits that store quantum information. The "active" qubits ar ...

AMER PHYSICAL SOC2021

Asymmetric Metal-Dielectric Metacylinders and Their Potential Applications From Engineering Scattering Patterns to Spatial Optical Signal Processing

Romain Christophe Rémy Fleury, Ali Momeni

We propose a bianisotropic hybrid metal-dielectric structure comprising dielectric and metallic cylindrical wedges wherein the composite metacylinder enables advanced control of electric, magnetic, and magnetoelectric resonances. We establish a theoretical ...

American Physical Society (APS)2021

On the Complete Radiation Pattern of a Vertical Hertzian Dipole Above a Low-Loss Ground

Juan Ramon Mosig, Krzysztof Michalski

The complete radiation field pattern of a vertical Hertzian dipole antenna on or above a lossless or low-loss dielectric half-space is studied using a rigorous Sommerfeld formalism. The reflected fields in the air above the interface and the subsurface fie ...

Ieee-Inst Electrical Electronics Engineers Inc2021