References#

This are the articles and works that were use as reference to make the EPRAYA package:

    1. Stoll, A. Schweiger, 2006, EasySpin, a comprehensive software package for spectral simulation and analysis in EPR, Journal of Magnetic Resonance, Vol. 178-1, 42-55, doi: https://doi.org/10.1016/j.jmr.2005.08.013.

    1. Hanson, K. Gates, C. Noble, M. Griffin, A. Mitchell, S. Benson, 2004, XSophe-Sophe-XeprView®. A computer simulation software suite (v. 1.1.3) for the analysis of continuous wave EPR spectra, Journal of Inorganic Biochemistry, Vol. 98-5, 903-916, doi: https://doi.org/10.1016/j.jinorgbio.2004.02.003.

    1. Stoll, A. Schweiger, 2003, An adaptive method for computing resonance fields for continuous-wave EPR spectra, Chemical Physics Letters, Vol. 380-3, 464-470, doi: https://doi.org/10.1016/j.cplett.2003.09.043.

    1. Weil, J. Bolton, 2007, Electron paramagnetic resonance: Elementary theory and practical applications, 2nd edition, Wiley-Interscience.

    1. Wertz, J. Bolton, 1972, ELECTRON SPIN RESONANCE: Elementary Theory and Practical Applications, 1st edition, Chapman and Hall.

    1. Poole Jr., H. Farach, 1987, Theory of magnetic resonace, 2nd edition, Wiley-Interscience.

    1. Stoll, 2003, Spectral Simulations in Solid-State Electron Paramagnetic Resonance, ETH Zürich, PhD thesis no. 15059.

    1. Johnston, H. Hecht, 1965, An automatic fitting procedure for the determination of anisotropic g-tensors from EPR studies of powder samples, Journal of Molecular Spectroscopy, Vol. 17-1, 98-107, doi: https://doi.org/10.1016/0022-2852(65)90112-8.

    1. Baker, J. Chadwick, G. Garton, J. Hurrell, 1965, E.P.R. and ENDOR of Tb4+ in thoria, Proceedings of the Royal Society A, Royal Society, Londres, doi: https://doi.org/10.1098/rspa.1965.0149.

  10. NIEHS, consultado el 6 de julio de 2025, Public Electron Paramagnetic Resonance Software Tools, disponible en: https://www.niehs.nih.gov/research/resources/software/tox-pharm/tools.

    1. Keijzers, E. Reijerse, P. Stam, M. Dumont, M. Gribnau, 1987, MAGRES: a general program for electron spin resonance, ENDOR and ESEEM, Journal of the chemical society, faraday transactions 1, Vol. 83, 3493-3503, doi: https://doi.org/10.1039/F19878303493.

    1. Hogben, M. Krzystyniak, G. Charnock, P. Hore, I. Kuprov, 2011, Spinach – A software library for simulation of spin dynamics in large spin systems, Journal of Magnetic Resonance, Vol. 208-2, 179-194, doi: https://doi.org/10.1016/j.jmr.2010.11.008.

    1. Hogben, P. Hore, I. Kuprov, 2010, Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. J. Chem. Phys, Vol. 132-17, doi: https://doi.org/10.1063/1.3398146.

      1. Stone, 2005, Table of Nuclear Quadrupole Moments, Table of nuclear magnetic dipole and electric quadrupole moments, Atomic Data and Nuclear Data Tables, Vol. 90, 1: 75-176, doi: https://doi.org/10.1016/j.adt.2005.04.001.

    1. Rudowicz, C. Y. Chung, 2004, The generalization of the extended Stevens operators to higher ranks and spins, and a systematic review of the tables of the tensor operators and their matrix elements, Journal of Phys.: Condens. Matter, Vol. 16, 5825–5847, doi: https://doi.org/10.1088/0953-8984/16/32/018.

  16. Ma. Roessler, E, Salvadori, 2018, Principles and applications of EPR spectroscopy in the chemical sciences, Chem. Soc. Rev., Vol. 47, 2534-2553, doi: https://doi.org/10.1039/C6CS00565A.

        1. Raja, A. R. Barron, 2022, EPR Spectroscopy, Rice University. Disponible en https://chem.libretexts.org/@go/page/55889.

      1. Sakurai, J. Napolitano, 2021, Modern Quantum Mechanics, 3rd edition, Cambridge University Press.

    1. Ramshaw, R.E. Tarjan, 2012, On Minimum-Cost Assignments in Unbalanced Bipartite Graphs, HP Laboratories, disponible en http://www.hpl.hp.com/techreports/2012/HPL-2012-40.pdf.

    1. Virtanen, R. Gommers, T. E. Oliphant, M. Haberland, T. Reddy, D. Cournapeau, E. Burovski, P. Peterson, W. Weckesser, J. Bright, S. J. van der Walt, M. Brett, J. Wilson, K. J. Millman, N. Mayorov, A. R. J. Nelson, E. Jones, R. Kern, E. Larson, C. Carey, İ. Polat, Y. Feng, E. W. Moore, J. VanderPlas, D. Laxalde, J. Perktold, R. Cimrman, I. Henriksen, E.A. Quintero, C. R Harris, A. M. Archibald, A. H. Ribeiro, F. Pedregosa, P. van Mulbregt, and SciPy 1.0 Contributors, 2020, SciPy 1.0: Fundamental Algorithms for Scientific Computing in Python. Nature Methods, Vol. 17, 3, 261-272. doi: https://doi.org/10.1038/s41592-019-0686-2.

      1. Crouse, 2016, On implementing 2D rectangular assignment algorithms, IEEE Transactions on Aerospace and Electronic Systems, Vol. 52 (4), 1679-1696, doi: https://doi.org/10.1109/TAES.2016.140952.

      1. Alderman, M. S. Solum, D. M. Grant, Methods for analyzing spectroscopic line shapes. NMR solid powder patterns, 1986, J. Chem. Phys, Vol. 84, 7, 3717–3725. doi: https://doi.org/10.1063/1.450211.

  23. The joblib developers, 2025, joblib (1.5.3) [Computer software]. doi: https://doi.org/https://doi.org/10.5281/zenodo.14915601.

  24. Siu Kwan Lam, Antoine Pitrou, and Stanley Seibert. 2015, Numba: a LLVM-based Python JIT compiler, In Proceedings of the Second Workshop on the LLVM Compiler Infrastructure in HPC (LLVM ‘15), Association for Computing Machinery, doi: https://doi.org/10.1145/2833157.2833162.

  25. C.R. Harris, K.J. Millman, S.J. van der Walt, et al. 2020, Array programming with NumPy. Nature Vol. 585, 357–362, doi: https://doi.org/10.1038/s41586-020-2649-2.

    1. Fajfar, Á. Bűrmen, J. Puhan, 2019, The Nelder–Mead simplex algorithm with perturbed centroid for high-dimensional function optimization, Optim Lett. Vol. 13, 1011–1025, doi: https://doi.org/10.1007/s11590-018-1306-2.

    1. Gao, L. Han, 2012, Implementing the Nelder-Mead simplex algorithm with adaptive parameters. Comput Optim Appl, Vol. 51, 259–277, doi: https://doi.org/10.1007/s10589-010-9329-3.

  28. H Crassous, 2024, DIR Discover, Implement, Repeat, GitHub repository, Hadrien-Cr/Discover-Implement-Repeat.

    1. Katoch, S.S. Chauhan, V. Kumar, 2021, A review on genetic algorithm: past, present, and future. Multimed Tools Appl Vol. 80, 8091–8126, doi: https://doi.org/10.1007/s11042-020-10139-6.

    1. Brereton, 2015-2016, Lecture Notes: Methods of Monte Carlo Simulation, Ulm University, Institute of Stochastics, disponible en https://www.uni-ulm.de/fileadmin/website_uni_ulm/mawi.inst.110/lehre/ws13/Methods_of_Monte_Carlo_Simulation/Lecture_Notes_01.pdf.

    1. Martino, 2018, A review of multiple try MCMC algorithms for signal processing, Digital Signal Processing, Vol. 75, 134-152, doi: https://doi.org/10.1016/j.dsp.2018.01.004.

    1. Ingber, 2000, Adaptive simulated annealing (ASA): Lessons learned, doi: https://doi.org/10.48550/arXiv.cs/0001018.

      1. Gámez, M. F. Acosta, O. Almanza, 2025, Study on electron paramagnetic resonance and heat capacity of Zn0.95Cr0.05O calcined at three different temperatures, Journal of Magnetism and Magnetic Materials, Vol. 630, 173471, doi: https://doi.org/10.1016/j.jmmm.2025.173471.

      1. Kingma, J. Ba, 2017, Adam: A Method for Stochastic Optimization, doi: https://doi.org/10.48550/arXiv.1412.6980.

    1. Rengifo, G. Téllez, 2025, Machine learning approach to fast thermal equilibration, Phys. Rev. E, Vol. 111, 6, 065311, doi: https://doi.org/10.1103/q18f-yrm2.

  36. DeepMind et al., 2020, The {D eep{M ind {JAX {E cosystem, GitHub repository, google-deepmind.

    1. Bradbury, R. Frostig, P. Hawkins, M. J. Johnson, Y. Katariya, C. Leary, D. Maclaurin, G. Necula, A. Paszke, J. Vander{P las, S. Wanderman-{M ilne, Q. Zhang, 2018, {JAX : composable transformations of {P ython+{N um{P y programs, Versión. 0.3.13, GitHub repository, jax-ml/jax.

    1. Acosta-Humáñez, 2022, Nanopartícuas de óxido de zinc dopadas con Co, Cr, Fe, Mn y Ni. Propiedades y aplicación en la degradación fotocatalítica de compuestos orgánicos contaminantes, Tesis de doctorado, Universidad Nacional de Colombia. Recuperado de: https://repositorio.unal.edu.co/handle/unal/83694.

    1. Ju, J. Kim, J. Shin, 2024, Bull. EPR spectroscopy: A versatile tool for exploring transition metal complexes in organometallic and bioinorganic chemistry, Korean Chem. Soc, Vol. 45, 10, 835. doi: https://doi.org/10.1002/bkcs.12899.

    1. Galindo, L. González-Tovany, 1981, Monte Carlo simulation of EPR spectra of polycrystalline samples. Journal of Magnetic Resonance, Vol. 44, 2, 250–254. doi: https://doi.org/10.1016/0022-2364(81)90166-9.

    1. Han, Vl. Pozdin, C. Haridass, P. Misra, 2006, Monte Carlo Least-Squares Fitting of Experimental Signal Waveforms, Journal of Information $&$ Computational Science 3, Vol. 4, disponible en: https://www.researchgate.net/publication/228368238_Monte_Carlo_least-squares_fitting_of_experimental_signal_waveforms.

  42. Se. Nokhrin, D. Howarth, J. Weil, 2008, Magnetic resonance in systems with equivalent spin-1/2 nuclides. Part 2: Energy values and spin states, Journal of Magnetic Resonance, Vol. 193, 1, 1-9, doi: https://doi.org/10.1016/j.jmr.2008.02.010.

    1. Freed, G. Fraenkel, 1963, Theory of Linewidths in Electron Spin Resonance Spectra, J. Chem. Phys, Vol. 39, 2, 326–348, doi: https://doi.org/10.1063/1.1734250.

    1. Weil, 1971, The analysis of large hyperfine splitting in paramagnetic resonance spectroscopy, J. Magn. Reson., Vol. 4, 393–399, doi: https://doi.org/10.1016/0022-2364(71)90049-7.

    1. Morin, D. Bonnin, 1999, Modeling EPR Powder Spectra Using Numerical Diagonalization of the Spin Hamiltonian, Journal of Magnetic Resonance, Vol. 136, 2, 176-199, doi: https://doi.org/10.1006/jmre.1998.1615.