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.
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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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