TESEO – Triplet EPR SpEctra simulatiOn
TESEO is a program developed by the EPR group by the Department of Chemical Sciences, University of Padova (IT), wwwdisc.chimica.unipd.it/eprlab/ aimed at helping with data analysis within the EPR spectroscopy of triplet states. TESEO has been developed in MATLAB© (R2021b) using the graphical interface App Designer for I/O operations and for the displaying of the graphs. The program can perform simulations of triplet state EPR spectra in rigid or soft matrices, in the rigid or quasi-rigid limit. The tool focuses on the simulation of 1-D or 2-D TR-EPR and Echo-Detected EPR (ED-EPR) spectra. TESEO offers four remarkable features: 1) flexible anisotropic linewidth treatment; 2) implementation of spin dynamics to phenomenologically reproduce time-dependent intensities in both continuous wave and pulse experiments; 3) explicit treatment of spin-relaxation processes at low temperature due to librational motion of the molecule, which can strongly affect spectral lineshapes when detected in particular by spin-echo experiments; 4) simulation in the presence of magnetophoselection (MPS) effects, i.e. change of the spectrum lineshape when the excitation is provided with linearly polarized light.
In MPS simulations, TESEO takes into account not only the shape but also the relative intensities of the spectra obtained with different polarization of the light source for the determination of the orientation of optical TMDs within the ZFS frame. It also offers the option to consider the simultaneous excitation of two degenerate TDMs, necessary for highly symmetric molecules such as metalloporphyrins. TESEO allows to obtain spin-polarized populations of either the zero-field triplet states or the Zeeman states, which is important in systems having charge-transfer states. The methods used for the calculations can be found in reference [1] .
The TESEO code is published under the GPLv3 license.
If you use TESEO, please cite:
Roman Strzelczyk, Susanna Ciuti, Angelo Carella, Marco Bortolus, Lorenzo Franco, Alfonso Zoleo, Marco Ruzzi, Antonio Toffoletti, Marilena Di Valentin, Donatella Carbonera, Antonio Barbon* “Analysis and simulation of EPR spectra of photoexcited triplet states”, Applied Magnetic Resonance (2023)
https://doi.org/10.1007/s00723-023-01603-1
To download TESEO:
TESEO_V1a.zip (95 download)
TESEO_V2a.zip (92 download) and TESEO guide TESEO_guide_V2a.pdf