Published October 1, 2020
| Version V1
Software
Open
EPR of Compound I: An illustrated revision of the theoretical model. Programme related to publication. Version of the programme: 1.
- 1. (a) Department of Condensed Matter Physics, Faculty of Sciences, University of Zaragoza, Calle Pedro Cerbuna, 50009, Zaragoza, Spain. AND (b) BIMEF laboratory, Department of Chemistry, University of Antwerp, B-2610 Antwerp, Belgium.
- 2. (b) BIMEF laboratory, Department of Chemistry, University of Antwerp, B-2610 Antwerp, Belgium.
- 3. (a) Department of Condensed Matter Physics, Faculty of Sciences, University of Zaragoza, Calle Pedro Cerbuna, 50009, Zaragoza, Spain. AND (c) Centro Universitario de la Defensa, Ctra de Huesca s/n, 50090, Zaragoza, Spain.
Description
- gs_from_crystal_field.m : this program calculate the gxx, gyy and gzz values of S=1 iron(IV) system (d4) starting from crystal field parameters (Delta and V) and spin orbit coupling constant (lambda).
- Loop_gs_FeIV.m : this program illustrate the dependance of D, E, gperp and gpar versus Delta/lambda and V for the Fe(IV) system. This program calls gs_from_crystal_field.m.
- CpdI_simulations.m : This program simulates the spectra of the proteins taken into account. It takes the g-values of Fe(IV) and the zero field splitting parameters (D and E) from the program gs_from_crystal_field.m.
- coupled_system_CpdI.m : This program simulates the interaction of the Fe(IV) S=1 and the free radical S=1/2. It calls gs_from_crystal_field.m.
Notes
The publication, being a review, has no related dataset. This zenodo record includes the programme that the authors used to make the simulations in this review.
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Additional details
Related works
- Documents
- Journal article: 10.1007/s00723-020-01278-y (DOI)