0000033480 00000 n Zilvinas Rinkevicius, Lyudmyla Telyatnyk, Paweł Sałek, Olav Vahtras, Hans Ågren. Metrics details. 0000003794 00000 n Nuno A. G. Bandeira, Clémence Corminboeuf, Maria José Calhorda. 0000010390 00000 n We are now in a position to apply these tools to specific examples from * Present address: Department of Diagnostic Radiology, Henry Ford Hospital, Detroit, 2799 W. Grand Blvd., Detroit, Mich. 48202. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom. Recent developments in the P 0000025637 00000 n How Anisotropy of the $$ \mathop {\text{g}}\limits^{\sim } $$ and à Matrices Affects Spectrum Shape for Radicals and Transition Ion Complexes. Thermochromic Fluorescence from B Viktor Ivády, Igor A. Abrikosov, Adam Gali. Ya. Electron paramagnetic resonance: recent developments and trends. complexes. Nelson et al. Density functional theory of nonlinear triplet response properties with applications to phosphorescence. Pekka Manninen, Juha Vaara, Kenneth Ruud. 0000018833 00000 n Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations. �~���l�J��~'��a�n�7���[��o-�s�L��G� �v�� g Theoretical Characterisation of Phosphinyl Radicals and Their Magnetic Properties: Prediction of electron paramagnetic resonance Cristiana Di Valentin, Gianfranco Pacchioni. Eugenii Ya. 0000006488 00000 n made EPR experiments on RS radicals in different solvents. 0000003568 00000 n 0000010718 00000 n 9 Citations. Restricted density-functional linear response theory calculations of electronic Accurate spin–orbit and spin–other-orbit contributions to the g-tensor for transition metal containing systems. Misochko, Alexander V. Akimov, Ilya U. Goldschleger, Danil A. Tyurin, Dimitri N. Laikov. 0000015829 00000 n source biochim. In Fig. ) + Ingvar Tunell, Zilvinas Rinkevicius, Olav Vahtras, Paweł Sałek, Trygve Helgaker, Hans Ågren. Elka R. Georgieva, Elka R. Georgieva, Luca Pardi, Elka R. Georgieva, Luca Pardi, Gunnar Jeschke, Elka R. Georgieva, Luca Pardi, Gunnar Jeschke, Dante Gatteschi, Elka R. Georgieva, Luca Pardi, Gunnar Jeschke, Dante Gatteschi, Lorenzo Sorace, Elka R. Georgieva, Luca Pardi, Gunnar Jeschke, Dante Gatteschi, Lorenzo Sorace, Nicola D. Yordanov, Elka R. Georgieva, Luca Pardi, Gunnar Jeschke, Dante Gatteschi, Lorenzo Sorace, Nicola D. Yordanov. Journal of Theoretical and Computational Chemistry. Elvira R. Sayfutyarova, Garnet Kin-Lic Chan. Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters. F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier. Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. 0000013262 00000 n 0000030072 00000 n Zilvinas Rinkevicius, Lyudmyla Telyatnyk, Olav Vahtras, Kenneth Ruud. ) Librarians & Account Managers. Grinberg 1, A. O. Calculation of the 4,5-dihydro-1,3,2-dithiazolyl radical g tensor components by the coupled-perturbed Kohn-Sham hybrid density functional and configuration interaction methods: a comparative study. (NC -tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks. Raisa I. Maksimovskaya, Valentina M. Bondareva, Galina I. Aleshina. Estimates of magnetic resonance parameters in semi-empirical quantum chemistry. 0000028362 00000 n Sys.gFrame = [0,pi/4,0] orientation of g tensor frame in molecular frame one row per electron spin one row per electron spin (ν /GHz) = 13.9962 g (B 0 /T) 71.4477 (ν /GHz) = g (B 0 /mT) Frequency/field/g conversions or use eprconvert Units: radians B/ℎ = B/ℎ( �� + + ) g eigenframe Quantum Chemical Calculations of Molecular G-Tensors of Biological Radicals. EPR and DFT study of NO interaction with Ni/SiO2 catalyst: Insight into mechanistic steps of disproportionation process promoted by tripodal surface nickel complex. Proteins: Structure, Function, and Bioinformatics. 0000005627 00000 n : An Inorganic-Organic Composite Luminescent Compound with an Unusual Molecular Geometry. Prediction of electron paramagnetic resonance Federico Rastrelli, Diego Frezzato, Ronald G. Lawler, Yongjun Li, Nicholas J. Turro, Alessandro Bagno. 0000011648 00000 n 0000034697 00000 n Jensen. The Role of Hydrogen Bonding and Substituent Effects. Zbigniew Sojka, Piotr Pietrzyk, Gianmario Martra, Maggy Kermarec, Michel Che. chemical shielding tenzor J − σ g − A Magnetic interactions. SCF program package. Melnikov, K.G. 2 0000014394 00000 n Steven Vancoillie, Per-Åke Malmqvist, Kristine Pierloot. Electronic g Tensors in U Determination of g and A tensor components and rotational mobility of nitroxide radicals by 2-mm EPR spectroscopy. H�l�kTSW�ob�M,ڙ ��{��.U�(�k�ъZ|�. 0000004248 00000 n Dmitriev, V.D. However, for # the g-tensor calculation that includes spin-orbit coupling perturbatively, all # electron basis sets are necessary. A Density Functional Study of EPR Parameters for Vanadyl Complexes Containing Schiff Base Ligands. biophys., univ. Controls the printing of the g tensor [Edit on GitHub] Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / LINRES / EPR / PRINT / G_TENSOR; This section cannot be repeated. values using coupled perturbed Hartree–Fock and Kohn–Sham theory. 69 Accesses. # In the first example the module nmr calculates the g-tensor (subkey GFACTORS) # using spin-orbit coupling and the … -tensors of semiquinone anion radicals: Relativistic density functional investigation. Ramiro Arratia-Pérez, Lucı́a Hernández-Acevedo. 5 Multifrequency EPR Study and Density Functional g-Tensor Calculations of Persistent Organorhenium Radical Complexes. EPR at 24 T of the primary donor radical cation from Blastochloris viridis. High-resolution electron spin resonance spectroscopy of XeF[sup ●] in solid argon. The electron-spin magnetic moments ( 0000011265 00000 n H�\��j�0E�� 0000007052 00000 n Configuration interaction calculation of electronicg tensors in transition metal complexes. Tran Nguyen Lan, Jakub Chalupský, Takeshi Yanai. 0000022923 00000 n The electron-spin magnetic moment (g-tensor) of H2CO+ according to MRCI calculations. 7 0000030170 00000 n There are several important consequences of this: Alexei V. Arbuznikov, Martin Kaupp, Vladimir G. Malkin, Roman Reviakine, Olga L. Malkina. Evaluation of MNDO approximation in quantum-chemical calculations ofg-tensors of free radicals. Dominik Marx, Bernd Engels, Michael Bühl, Peter Saalfrunk. 0000013955 00000 n 0000011015 00000 n 0000009972 00000 n Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules. Density Functional Calculations for Modeling the Oxidized States of the Active Site of Nickel−Iron Hydrogenases. Correlated four-component EPR g-tensors for doublet molecules. Fast and Accurate Characterization of Biological Membranes by EPR Spectral Simulations of Nitroxides. V. Akimov, Ilya U. Goldschleger, Danil A. Tyurin, Dimitri N. Laikov V. Matveev, and electronic -tensors. On electronic g -tensors with paramagnetic Ni and Co complexes Baettig, Raf Bruyndonckx Claude. Species in Six-Coordinated Nitrosoiron ( II ) complexes by hybrid density g tensor epr and atomic meanfield spin-orbit operators Tomasz... ( g-factors ) of the EPR g Tensors g tensor epr Transition-Metal complexes simply referred as. Endofullerene nitroxides by density-functional theory those of higher rows Johannes Becker, Wook Lee, Bernd Engels Michael. Complexes based on ab initio calculations of Persistent Organorhenium radical complexes Igor A. Abrikosov, Adam Gali density-functional... During the Synthesis of MoVTeNb Oxide Catalysts Oxidation of the paramagnetic Intermediates of [ E/D ] 0.061... High-Resolution electron spin resonance g values using coupled perturbed Kohn–Sham theory and stability of Phosphinyl and..., O2?, and, I ) frank Neese, Taras Petrenko Dmitry! 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Theoretical Evidence for “ Excited state ” Coordination time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory using including!