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routines based on easyspin version 6.0  (MathWorks Inc)


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    MathWorks Inc routines based on easyspin version 6.0
    Routines Based On Easyspin Version 6.0, supplied by MathWorks Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/easyspin+routine/pm40094235-72-13-9
    Average 90 stars, based on 1 article reviews
    routines based on easyspin version 6.0 - by Bioz Stars, 2026-09
    90/100 stars

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    Article Title: Far-Red Absorbing LHCII Incorporating Chlorophyll d Preserves Photoprotective Carotenoid Triplet–Triplet Energy Transfer Pathways
    Article Snippet: Simulations of the spin-polarized triplet spectra were performed using a program written in Matlab, with the aid of the EasySpin routine (6.0.0-dev.53), , based on the full diagonalization of the triplet state spin Hamiltonian, including the Zeeman and electron–electron magnetic dipole interactions, considering a powder-like distribution of molecular orientations with respect to the magnetic field direction.

    Article Title: N‐Heterocyclic Dicarbene Iridium(III) Catalysts Enabling Water Oxidation under Visible Light Irradiation
    Article Snippet: Novel iridium(III) di-NHC complexes have been synthesized by transmetalation of the dicarbene ligand from the corresponding dicarbene silver complex.. The iridium(III) complex [IrClCp*(di-NHC)](PF6) (2; di-NHC = 1,1 -dimethyl-3,3 ethylenediimidazole-2,2 -diylidene) behaves as an efficient catalyst for the oxidation of water by using CeIV or NaIO4 as sacrificial oxidants, reaching a TOF of 0.20 s–1, comparable with the most active catalysts reported in the literature.. Complex 2 also displays remarkable catalytic activity in the pho-

    Article Title: The ZnxZr1−xO2−y solid solution on m-ZrO2: Creating O vacancies and improving the m-ZrO2 redox properties
    Article Snippet: In order to improve the redox properties of m-ZrO2, three different amounts of Zn were added to this oxide using a simple and effective technique.. The XRD, XPS and Raman techniques showed that Zn did not form a ZnO phase but instead it diffused inside the first layers of m-ZrO2 lattice.. The XRD, EPR and also TPD of H2O results indicated the formation of oxygen vacancies when Zn was added to m-ZrO2.

    Article Title: Synthesis, physicochemical characterization and biological properties of two novel Cu(II) complexes based on natural products curcumin and quercetin.
    Article Snippet: Curcumin and quercetin are two of the most prominent natural polyphenols with a diverse spectrum of beneficial properties, including, antioxidant, anti-inflammatory, chemopreventive and chemotherapeutic activity.. The complexation of these natural products with bioactive transition metal ions can lead to the generation of novel metallodrugs with enhanced biochemical and pharmacological activities.. Within this framework, the synthesis and detailed structural and physicochemical characterization of two novel complex assemblies of Cu(II) with curcumin and quercetin and the ancillary aromatic chelator 2,2 -bipyridine is presented.

    Article Title: Theoretical study of the EPR spectrum of the S 3 TyrZ • metalloradical intermediate state of the O 2 -evolving complex of photosystem II.
    Article Snippet: The intermediates trapped during the transitions between the consecutive S-states of the oxygen-evolving complex (OEC) of photosystem II (PSII) contain the free radical TyrZ interacting magnetically with the Mn-cluster (Mn4Ca).. In this paper, we present a theoretical study of the EPR spectrum of the S3TyrZ • metalloradical intermediate state, which has been recently detected in MeOHcontaining PSII preparations.. For this analysis, we use two different approximations: the first, simpler one, is the point-dipole approach, where the two interacting spins are the S = 1/2 of TyrZ and the ground spin state of S = 3 of the OEC being in the S3 state.

    Generated:

    Article Title: Extrinsic Point Defects in TiO 2 -Acetylacetone Charge-Transfer Complex and Their Effects on Optical and Photochemical Properties.
    Article Snippet: TiO2-based visible-light-sensitive nanomaterials are widely studied for photocatalytic applications under UV−Vis radiation.. Among the mechanisms of visible-light sensitization, extrinsic oxygen vacancies have been introduced into TiO2 and charge-transfer complexes (CTCs) have been formed between chelating ligands, such as acetylacetone, and nanocrystalline TiO2 (TiO2-ACAC).. However, the influence of extrinsic oxygen vacancies on the photocatalytic performance of TiO2-based CTCs is unknown.



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    MathWorks Inc matlab® easyspin routine (pepper function)
    Orientational DEER study of Cu 2 -[3] at Q-band. (a) Echo-detected field-swept ESR spectrum (black) and simulation (red) using the Matlab® <t>EasySpin</t> routine (pepper function), with spin Hamiltonian parameters: g = [2.041, 2.051, 2.191], A 65 Cu = [72, 89, 639] MHz and l w = [2, 2] mT. The field positions used to record the DEER traces are indicated with vertical lines. (b) Background-corrected and modulation depth-normalised DEER traces acquired at the different field positions (colour) and corresponding orientation-dependent fits (black). Modulation depths were ∼2–3% before normalization in all cases. (c) Distance distributions obtained from the orientation-dependent analysis of the DEER (black) and LITTER (red) datasets. In each case the center-to-center distribution of distances are plotted as dashed lines and the point dipole distribution of distance distribution calculated from pairwise distances of atoms possessing spin density on different chromophores is shown as a solid line. (d) DFT-optimised geometry showing the different positions of the CuTPP centre most contributing to the fit as gey spheres, relative to the g -tensor frame of the other CuTPP (arrows: red = g x , green = g y , blue = g z ). The diameter of the spheres is proportional to the number of times a single conformation contributes to the complete fit shown in panel (b). A rotated view is provided in Fig. S11 (ESI ). The TPP centre positions from have been included for comparison (red).
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    Orientational DEER study of Cu 2 -[3] at Q-band. (a) Echo-detected field-swept ESR spectrum (black) and simulation (red) using the Matlab® EasySpin routine (pepper function), with spin Hamiltonian parameters: g = [2.041, 2.051, 2.191], A 65 Cu = [72, 89, 639] MHz and l w = [2, 2] mT. The field positions used to record the DEER traces are indicated with vertical lines. (b) Background-corrected and modulation depth-normalised DEER traces acquired at the different field positions (colour) and corresponding orientation-dependent fits (black). Modulation depths were ∼2–3% before normalization in all cases. (c) Distance distributions obtained from the orientation-dependent analysis of the DEER (black) and LITTER (red) datasets. In each case the center-to-center distribution of distances are plotted as dashed lines and the point dipole distribution of distance distribution calculated from pairwise distances of atoms possessing spin density on different chromophores is shown as a solid line. (d) DFT-optimised geometry showing the different positions of the CuTPP centre most contributing to the fit as gey spheres, relative to the g -tensor frame of the other CuTPP (arrows: red = g x , green = g y , blue = g z ). The diameter of the spheres is proportional to the number of times a single conformation contributes to the complete fit shown in panel (b). A rotated view is provided in Fig. S11 (ESI ). The TPP centre positions from have been included for comparison (red).

    Journal: Physical Chemistry Chemical Physics

    Article Title: Determining and controlling conformational information from orientationally selective light-induced triplet–triplet electron resonance spectroscopy for a set of bis-porphyrin rulers

    doi: 10.1039/d3cp03454b

    Figure Lengend Snippet: Orientational DEER study of Cu 2 -[3] at Q-band. (a) Echo-detected field-swept ESR spectrum (black) and simulation (red) using the Matlab® EasySpin routine (pepper function), with spin Hamiltonian parameters: g = [2.041, 2.051, 2.191], A 65 Cu = [72, 89, 639] MHz and l w = [2, 2] mT. The field positions used to record the DEER traces are indicated with vertical lines. (b) Background-corrected and modulation depth-normalised DEER traces acquired at the different field positions (colour) and corresponding orientation-dependent fits (black). Modulation depths were ∼2–3% before normalization in all cases. (c) Distance distributions obtained from the orientation-dependent analysis of the DEER (black) and LITTER (red) datasets. In each case the center-to-center distribution of distances are plotted as dashed lines and the point dipole distribution of distance distribution calculated from pairwise distances of atoms possessing spin density on different chromophores is shown as a solid line. (d) DFT-optimised geometry showing the different positions of the CuTPP centre most contributing to the fit as gey spheres, relative to the g -tensor frame of the other CuTPP (arrows: red = g x , green = g y , blue = g z ). The diameter of the spheres is proportional to the number of times a single conformation contributes to the complete fit shown in panel (b). A rotated view is provided in Fig. S11 (ESI ). The TPP centre positions from have been included for comparison (red).

    Article Snippet: As input to this PDS simulation algorithm, the spin system parameters were obtained from fitting trESR or echo-detected field sweep datasets (Fig. S2, ESI and ) using a Matlab® EasySpin routine (pepper function).

    Techniques: Comparison