Publications associées à Simulations of X-ray absorption spectra: the effect of the solvent

Publications associées (30)

Direct observations of X-rays produced by upward positive lightning

Farhad Rachidi-Haeri, Marcos Rubinstein, Antonio Sunjerga, Thomas Chaumont

X-rays have been observed in natural downward cloud-to-ground lightning for over 20 years and in rocket-triggered lightning for slightly less. In both cases, this energetic radiation has been detected during the stepped and dart leader phases of downward n ...

Nature Publishing Group2024

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

Henrik Moodysson Rønnow

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

Iop Publishing Ltd2024

X-ray chemical imaging for assessing redox microsites within soils and sediments

Meret Aeppli

Redox reactions underlie several biogeochemical processes and are typically spatiotemporally heterogeneous in soils and sediments. However, redox heterogeneity has yet to be incorporated into mainstream conceptualizations and modeling of soil biogeochemist ...

Frontiers Media Sa2024

In vivo X-ray microtomography locally affects stem radial growth with no immediate physiological impact

Charlotte Grossiord, Pascal Turberg, Laura Mekarni

Microcomputed tomography (mu CT) is a nondestructive X-ray imaging method used in plant physiology to visualize in situ plant tissues that enables assessments of embolized xylem vessels. Whereas evidence for X-ray-induced cellular damage has been reported, ...

Oxford Univ Press Inc2024

Impact of microwave beam scattering by density fluctuations on the electron-cyclotron power deposition profile in tokamaks

Stefano Coda, Joan Decker, Oleg Krutkin, Umesh Kumar, Jean Arthur Cazabonne

Electron-cyclotron waves are a tool commonly used in tokamaks, in particular to drive current. Their ability to drive current in a very localized manner renders them an optimal tool for MHD mode mitigation. However, such applications require high accuracy ...

IOP Publishing Ltd2024

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Arefeh Abbasi

In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Numerical Study of the Attosecond Free-Electron Laser Pulse Generation in the Soft X-ray Regime at the SwissFEL

Longdi Zhu

Isolated attosecond pulses from an X-ray free-electron laser are in high demand for attosecond science, which enables the probing of electron dynamics by X-ray nonlinear spectroscopy and single-particle imaging. The aim of this thesis is to simulate attos ...

EPFL2024

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Majed Chergui, Camila Bacellar Cases Da Silveira, Rebecca Ann Ingle, Luca Longetti, Ludmila Maria Diniz Leroy, Thomas Roland Barillot, Daniel Hollas

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

ROYAL SOC CHEMISTRY2023

Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films

Duncan Thomas Lindsay Alexander, Bernat Mundet

The discovery of superconductivity in doped infinite-layer nickelate thin films has brought increased attention to the behavior of the doped perovskite phase. Despite this interest, the majority of existing studies pertain to hole-doped perovskite rare-ear ...

WILEY2023

Modulation of the nanoscale motion rate of Candida albicans by X-rays

Sandor Kasas, María Inés Villalba

IntroductionPatients undergoing cancer treatment by radiation therapy commonly develop Candida albicans infections (candidiasis). Such infections are generally treated by antifungals that unfortunately also induce numerous secondary effects in the patient. ...

Frontiers Media SA2023

Element- and enantiomer-selective visualization of molecular motion in real-time

Majed Chergui, Malte Oppermann, Jérémy Raymond Jean Maurice Rouxel

Ultrafast optical-domain spectroscopies allow to monitor in real time the motion of nuclei in molecules. Achieving element-selectivity had to await the advent of time resolved X-ray spectroscopy, which is now commonly carried at X-ray free electron lasers. ...

Nature Portfolio2023

Reliability analysis and partial safety format calibration considering the characteristics of the resistance of reinforced concrete structures

Qianhui Yu

Every engineering calculation is an approximation of reality, with inevitable uncertainties involved. This fact implies that a reliability verification accounting for the uncertainties is a necessary step in the design and assessment of structures. Nowaday ...

EPFL2023

Experimental testing and structural analysis of composite tile – reinforced concrete domes

Savvas Saloustros

Conventional formworks for concrete curved shells either are expensive, complex and wasteful or have formal restrictions. Using tile vaults (also known as timbrel, Guastavino, thin-tile or Catalan vaults) as stay-in-place formwork for concrete shells could ...

2023

Progress and prospects in nonlinear extreme-ultraviolet and X-ray optics and spectroscopy

Majed Chergui

Free-electron lasers and high-harmonic-generation table-top systems are new sources of extreme-ultraviolet to hard X-ray photons, providing ultrashort pulses that are intense, coherent and tunable. They are enabling a broad range of nonlinear optical and s ...

NATURE PORTFOLIO2023

CEERS Key Paper. VI. JWST/MIRI Uncovers a Large Population of Obscured AGN at High Redshifts

Michaela Hirschmann

Mid-infrared (mid-IR) observations are powerful in identifying heavily obscured active galactic nuclei (AGN) that have weak emission in other wavelengths. Data from the Mid-Infrared Instrument (MIRI) on board the James Webb Space Telescope provides an exce ...

2023

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Berend Smit, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero, Beatriz Bueno Mouriño

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

WILEY-V C H VERLAG GMBH2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Kevin Rossi

Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initi ...

ELSEVIER2023

Optical and mid-infrared line emission in nearby Seyfert galaxies

Michaela Hirschmann

Line ratio diagnostics provide valuable clues as to the source of ionizing radiation in galaxies with intense black hole accretion and starbursting events, such as local Seyfert galaxies or galaxies at the peak of their star formation history. We aim to pr ...

2023