Advances in the OCEAN-3 spectroscopy package

J Vinson - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The OCEAN code for calculating valence-and core-level spectra using the Bethe-Salpeter
equation is briefly reviewed. OCEAN is capable of calculating optical absorption, near-edge …

Traceable characterization of nanomaterials by x-ray spectrometry using calibrated instrumentation

B Beckhoff - Nanomaterials, 2022 - mdpi.com
Traceable characterization methods allow for the accurate correlation of the functionality or
toxicity of nanomaterials with their underlaying chemical, structural or physical material …

Atomic Spectrometry Update: review of advances in elemental speciation

R Clough, CF Harrington, SJ Hill, Y Madrid… - Journal of Analytical …, 2021 - pubs.rsc.org
This is the 13th Atomic Spectrometry Update (ASU) to focus on advances in elemental
speciation and covers a period of approximately 12 months from December 2019. This ASU …

Titanium and titanium oxides at the K-and L-edges: comparing theoretical calculations to X-ray absorption and X-ray emission measurements

K Bzheumikhova, J Vinson… - Journal of Analytical …, 2023 - pubs.rsc.org
Using well-calibrated experimental data we demonstrate the applicability of theoretical X-ray
absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) calculations …

Changes in CO2 Adsorption Affinity Related to Ni Doping in FeS Surfaces: A DFT-D3 Study

A Živković, M Somers, E Camprubi, HE King… - Catalysts, 2021 - mdpi.com
Metal sulphides constitute cheap, naturally abundant, and environmentally friendly materials
for energy storage applications and chemistry. In particular, iron (II) monosulphide (FeS …

A review of laboratory, commercially available, and facility based wavelength dispersive X-ray fluorescence spectrometers

E De Pauw, P Tack, L Vincze - Journal of Analytical Atomic …, 2024 - pubs.rsc.org
Wavelength dispersive X-ray fluorescence (WD-XRF) spectroscopy is a widely used
instrumental spectroscopy method for a variety of samples and it requires no or a minimal of …

Near-edge x-ray absorption and emission of cyanates and thiocyanates

K Bzheumikhova, J Vinson, R Unterumsberger… - Physical Review B, 2022 - APS
The comparability and reliability of the analysis of the electronic structure of selected
cyanates and thiocyanates at the nitrogen K edge based on BSE calculations have been …

A double crystal von Hamos spectrometer for traceable x-ray emission spectroscopy

I Holfelder, M Wansleben, Y Kayser… - Review of Scientific …, 2021 - pubs.aip.org
A novel double full-cylinder crystal x-ray spectrometer for x-ray emission spectroscopy (XES)
has been realized based on a modified von Hamos geometry. The spectrometer is …

Titanium and titanium oxides at the K-and L-edges: validating theoretical calculations of X-ray absorption and X-ray emission spectra with measurements

K Bzheumikhova, J Vinson, R Unterumsberger… - arXiv preprint arXiv …, 2023 - arxiv.org
Using well-calibrated experimental data we validate theoretical X-ray absorption
spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) calculations for titanium …

Evaluation of chemical speciation on L p (p= l, α, η, β) X-ray emission peaks of thallium compounds with a wavelength-dispersive spectrometer

HS Kainth, D Khandelwal - Journal of Analytical Atomic Spectrometry, 2020 - pubs.rsc.org
The measurements of X-ray emission lines in atomic decay to the L-shell of thallium
compounds were performed using a laboratory source-based conventional wavelength …