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Galore: Broadening and weighting for simulation of photoelectron spectroscopy

J Jackson, A; M Ganose, A; Regoutz, A; G. Egdell, R; O Scanlon, D; (2018) Galore: Broadening and weighting for simulation of photoelectron spectroscopy. Journal of Open Source Software , 3 (26) , Article 773. 10.21105/joss.00773. Green open access

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Abstract

Galore simplifies and automates the process of simulating photoelectron spectra from ab initio calculations. This replaces the tedious process of extracting and interpolating crosssectional weights from reference data and generates tabulated data or publication-ready plots as needed. The broadening tools may also be used to obtain realistic simulated spectra from a theoretical set of discrete lines (e.g. infrared or Raman spectroscopy).

Type: Article
Title: Galore: Broadening and weighting for simulation of photoelectron spectroscopy
Open access status: An open access version is available from UCL Discovery
DOI: 10.21105/joss.00773
Publisher version: https://doi.org/10.21105/joss.00773
Language: English
Additional information: Authors of papers retain copyright and release the work under a Creative Commons Attribution 4.0 International License (CC-BY).
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery-pp.ucl.ac.uk/id/eprint/10083764
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