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Showing 1 to 15 of 15 for “"g-Tensor"”.
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Characterization of Polynuclear Mixed-Valence Manganese Complexes as Models of the Water Oxidation Site in Photosystem II
… they are due to only the z-component of the g tensor. The x- and y-components of the g-tensor are broadened to the point of not contributing to the observed EPR spectra. The differential broadening could be a reflection of g- and A-strain effects and increased nitrogen superhyperfine …
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Development, validation, and application of new relativistic methods for all-electron unrestricted two-component calculations of EPR parameters
… relativistic calculations of hyperfine coupling tensors at DKH2 level. Furthemore we have presented a general, relativistic two-component DFT approach for the unrestricted calculations of electronic g-tensors, based on DKH Hamiltonian. Additionally we have derived the expressions for the …
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The effect of uniaxial stress on the electron paramagnetic resonance of ruby
… Hamiltonian of the form. The components of the G-tensor may be ascertained from the shift of the resonance field with strain at various directions in the crystal as a function of the angle between the applied magnetic field and the c-axis of the crystal. The strain in the sample is measured using …
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Electron Parameagnetic Resonance of the CH2CO2(-) Radical in Irradiated Zinc Acetate Dihydrate.
… principal elements of the alpha-proton hyperfine tensors were calculated. Three principal values of the g tensor were selected for the best least squares fit: 2.00242, 2.00353, 2.0043. By experiment and an MO calculation the radical has been shown to be a pi-electron radical with the unpaired …
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Polarizing agents for high-frequency Dynamic Nuclear Polarization : development and applications
… to characterize, the distance and relative g-tensor orientations between electrons, revealing spectral parameters that explain the improvement of DNP efficiency. Alternatively, radical mixtures of TEMPO and Trityl, methyl tris(8-carboxy-2,2,6,6-tetramethyl-benzo[ 1 ,2-d:4,5-d']bis( 1 …
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Structure and function relationship of cytochrome c studied by NMR and molecular dynamics simulations
… changes. The orientation of the electron spin g-tensor was determined and the resulting pseudocontact shifts were used not only to independently confirm observed structural differences but also to address the accuracy and the precision of the determined structures. Electrostatic and midpoint …
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Microscopic Theory of the Knight Shift
… Landau orbits and an anisotropic spin ${\bf g}$ tensor. Local orbital electron correlation effects are included using the mean-field decoupling procedure of Lacroix. The metallic contributions to the Knight shift resonance frequency and linewidth shifts are evaluated to leading orders in the …
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Trace Diagrams, Representations, and Low-Dimensional Topology
… from pi to G is isomorphic to C[G^r]=C[G]^{tensor r} for some r>=0. The coordinate ring C[G] may be identified with the ring of matrix coefficients of the maximal compact subgroup of G. Therefore, the coordinate ring on the character variety, which is also the ring of invariants …
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Investigation of molybdenum sulfur interactions via single crystal EPR and photoelectron spectroscopy: Implications to molybdoenzymes
… is reported. The principal g tensor elements was found to be oriented in the MoS₂ plane nearly perpendicular to the Mo-O vector, with a magnitude of 2.004. This large g value is attributed to contributions from sulfur spin-orbit coupling. These findings suggest that the singly …
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Electron spin resonance study of single crystals of cytochrome P450 from Pseudomonas putida
… (low-spin) to determine the orientation of the g-tensors with respect to the crystal axes. The results are expressed in terms of the Euler angles (alpha, beta, gamma) rotating the crystal axes (c,b,a) onto the g-tensor axes (x,y,z). The O best fits of (alpha, beta, gamma) were (0,-80.-100) for m , …
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Spin Dynamics in Organic Semiconductors
… We initially present a systematic study of the g-tensor shift in molecular semiconductors and establish it as a probe for the SOC strength in a series of high mobility molecular semiconductors. The results demonstrate a rich variability of molecular g-shifts with the effective SOC, depending on …
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Characterizations on bacterial photosynthesis and respiration with optical spectroscopy and magnetic resonance
… angles needed to transform the semiquinone g tensor to the proton hyperfine coupling tensor. It turns out the strongest coupled proton is almost perpendicular to the semiquinone plane, which supports the semiquinone being anionic. Molecular dynamics and density function theory calculations …
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Investigation of real-time coupled cluster methods for the efficient calculation of optical molecular properties in the time domain
… has been developed by conducting the tensor contractions on GPUs utilizing PyTorch, a machine learning package, that has similar syntax as NumPy for tensor operations. A speedup of a factor of 14 is obtained for the RT-CCSD/cc-pVDZ absorption spectrum calculation of the water tetramer. …
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Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations
… interaction terms is sufficient: i) the g tensor which describes the interaction of the net electron spin with an external magnetic field, ii) the A or hyperfine tensors which describe the interaction of the net electron spin with the spins of the atomic nuclei, and iii) in the case of a …
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Development of first principles paramagnetic NMR methodologies to probe the complex local structural properties of Li-ion battery materials
… how spin-orbit coupling and the single-ion $g$-tensor are defined and calculated in periodic paramagnetic solids, and how they can be coupled with the hyperfine interaction to model their effects on the NMR spectrum. The method is applied to a series of olivine-type LiTMPO$_4$ cathode materials …