0000027737 00000 n A. Schnegg, A. Frank Neese, Taras Petrenko, Dmitry Ganyushin, Gottfried Olbrich. Grinberg 1, A. Localized hybrid exchange-correlation potentials for Kohn-Sham DFT calculations of NMR and EPR parameters. 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. 0000031566 00000 n How Anisotropy of the $$ \mathop {\text{g}}\limits^{\sim } $$ and à Matrices Affects Spectrum Shape for Radicals and Transition Ion Complexes. 2 coupling HFS. 0000027426 00000 n 0000003907 00000 n ). Sandra Schinzel, Robert Müller, Martin Kaupp. g Density-functional study of S_{2}^{-} defects in alkali halides. Perturbational relativistic theory of electron spin resonance g-tensor. Ya. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 0000003682 00000 n First-Principles Calculations of Point Defects for Quantum Technologies. -tensor calculations with full inclusion of the two-particle spin-orbit contributions. Elvira R. Sayfutyarova, Garnet Kin-Lic Chan. ��5�r��tz�\|��u�mz���cN�����϶�q]N�ܚ��Aދ����Z{����{��0��#; )�B�Ԭ���^uG"������}M� 9mO$r� Reviewers, Librarians (X=F, Cl, Br, I). 0000025314 00000 n However, later experiments attributed these g -values to the perthiyl radical (RSS). author taylor cps dep. An ab Initio Study. 0000022923 00000 n The electron–electron interaction in the Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham problem. The value of g can be taken as a fingerprint of the molecule. Rotational States of Methyl Radical Monitored by EPR Line Shape of Matrix-Isolated CH $$_{3}$$ 3 in CO $$_{2}$$ 2 and N $$_{2}$$ 2 O Solids. This implementation is based on density functional theory (DFT) and the use of gauge-including atomic orbitals (GIAO). Ilaria Ciofini, Carlo Adamo, Vincenzo Barone. Olav Vahtras, Maria Engström, Bernd Schimmelpfennig. There are several important consequences of this: 0000014726 00000 n Understanding the unusual g-values and the spin density distribution of hydrogen atoms trapped in silasesquioxanes. 1 -tensors. 0000036731 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 Ajith Perera, Jürgen Gauss, Prakash Verma, Jorge A. Morales. y Multifrequency EPR Study and Density Functional g-Tensor Calculations of Persistent Organorhenium Radical Complexes. EPR signals from the S = 9/2 multiplet have their maximal amplitude at a temperature of 12 K due to the axial zero-field splitting being negative, D approximately -0.86 cm-1. Peter J. Bratt, Peter Heathcote, Alia Hassan, Johann van Tol, Louis-Claude Brunel, Joshua Schrier, Alexander Angerhofer. Carbonyl Complexes with Relativistic DFT Analysis of EPR Fingerprints. Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches. The g-tensor determines the value of resonant magnetic field; the resolution of x-, y-, and z-components of the g-tensor depends on the frequency of the resonance: the higher the microwave frequency, the better the resolution to g-tensor components (Fig. �~���l�J��~'��a�n�7���[��o-�s�L��G� �v�� 0000002851 00000 n Electron-Spin Magnetic Moments (g Factors) of the Oxides LiO, NaO, and the Superoxides LiO2, NaO2. Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: Glycyl radical as a case study. 7 0000010718 00000 n 0000005627 00000 n Restricted density-functional linear response theory calculations of electronic The Δg∥ and Δg⊥ values for the [MoO(P)]+ complex are predicted to be −29 and −35 ppt. Anomalous Temperature Dependence of Xuanying Chen, Wandong Zhao, Gleb Baryshnikov, Michael L. Steigerwald, Jian Gu, Yunyun Zhou, Hans Ågren, Qi Zou, Wenbo Chen, Liangliang Zhu. 0000003226 00000 n The new method is an extension of an … EPR spectra were simulated using the chili and esfit functions of EasySpin. Matthias Stein,, Erik van Lenthe,, Evert Jan Baerends, and. Comparing electron-sping-tensor results of first-row radicals with those of higher rows. Molecular structures of nickel adducts in zeolites – Interpretation of experimental EPR g-tensors guided by DFT calculations. Katia Julia de Almeida, Zilvinas Rinkevicius, Håkan Wilhelm Hugosson, Amary Cesar Ferreira, Hans Ågren. Zilvinas Rinkevicius, Lyudmyla Telyatnyk, Olav Vahtras, Kenneth Ruud. Roberto Di Remigio, Michal Repisky, Stanislav Komorovsky, Peter Hrobarik, Luca Frediani, Kenneth Ruud. Thomas C. Schmidt, Alexander Paasche, Christoph Grebner, Kay Ansorg, Johannes Becker, Wook Lee, Bernd Engels. Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions. Aude Giard, Bertrand Xerri, Ilaria Ciofini, Dorothée Berthomieu. Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas−Kroll Method. The g tensor components of the isolated [CrO(P)]+ cation, which has not been characterized by EPR so far, are predicted to be Δg∥ = −15 and Δg⊥ = −20 ppt. Combining Theory and Experiment to Interpret the EPR Spectra of VO2+-Exchanged Zeolites. 0000020772 00000 n trailer << /Size 121 /Info 31 0 R /Root 33 0 R /Prev 87715 /ID[<8f045da97ce6af114d9451daa8161c34><8f045da97ce6af114d9451daa8161c34>] >> startxref 0 %%EOF 33 0 obj << /Type /Catalog /Pages 30 0 R /PageLabels 29 0 R /Threads 34 0 R >> endobj 34 0 obj [ 35 0 R ] endobj 35 0 obj << /I 16 0 R /F 37 0 R >> endobj 119 0 obj << /S 329 /T 507 /A 553 /L 569 /Filter /FlateDecode /Length 120 0 R >> stream 2−versus For the isomer pairs HCO/COH, HCS/CSH, HSiO/SiOH and HSiS/SiSH (HXY/XYH), electron-spin g-tensors and hyperfine coupling constants are calculated.Comparison is made with experimental results for HCO and HSiO, obtained from EPR studies, and with g-shifts (Δg=g−g e) calculated via Curl’s equation from spin–rotation coupling constants for HCO, CSH, HSiO and HSiS. 0000002829 00000 n EPR spectra of spin ½ centers are made up of two contributions: the hyperfine parameters; the g-tensor; The g-tensor arises from the interaction of the electronic spin with external magnetic field. Andy Van Yperen-De Deyne, Kim Rijpstra, Michel Waroquier, Veronique Van Speybroeck, Stefaan Cottenier. 0000005054 00000 n 0000011648 00000 n Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on west. Relativistic DFT calculation of the reaction cycle intermediates of [NiFe] hydrogenase: a contribution to understanding the enzymatic mechanism. Relativity . An anisotropic hyperfine coupling tensor was used to simulate the above left Mims ENDOR spectrum of a single proton and single electron, and an isotropic g tensor was used for each to highlight the effect of an anisotropic hyperfine tensor. Thegtensor is an experimentally defined quantity, aris- ing from the recognition that the EPR spectrum can be modeled using the following effective Hamiltonian, bi- linear in the total electron spinS, and the applied uniform magnetic field or nuclear spins,BandI Olav Vahtras, Maria Engström, Hans Ågren. For the g-tensor this plays a minor role. : An Inorganic-Organic Composite Luminescent Compound with an Unusual Molecular Geometry. O. CH3 spin probe in solid Kr: Matrix structure and guest–host interaction. 69 Accesses. Charge transfer effects on the paramagnetic properties of the [M(C8H8)2] and M(C5H5)(C8H8); M=Ti, Zr, Hf and Th, complexes. Valéry Weber, Marcella Iannuzzi, Samuele Giani, Jürg Hutter, Reinout Declerck, Michel Waroquier. Understanding chemical shielding tensors using group theory, MO analysis, and modern density-functional theory. Librarians & Account Managers. High-field EPR spectroscopy applied to biological systems: characterization of molecular switches for electron and ion transfer. Matrix. F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier. Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature. -[J��gƐ&-x�M۽,��!���,���ո�v���fd�L�/�m'���iMkkGcq�DE�� 6 Current Opinion in Solid State and Materials Science. A. Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. 5f Dominik Marx, Bernd Engels, Michael Bühl, Peter Saalfrunk. The electron-spin magnetic moment (g-tensor) of H2CO+ according to MRCI calculations. 0000025637 00000 n Konstantin M. Neyman, Dmitri I. Ganyushin, Žilvinas Rinkevičius, Notker Rösch. Electronic g values of Na 1. 0000033214 00000 n NMR Spectroscopic Studies of Interactions in Solution during the Synthesis of MoVTeNb Oxide Catalysts. The observed total resonance width (Δ Novel Type of Career Generated System: Magnetic Investigations of TTF-Based Self-Doped Hydrogen-Bonding Conductor. Configuration interaction calculation of electronicg tensors in transition metal complexes. Ingvar Tunell, Zilvinas Rinkevicius, Olav Vahtras, Paweł Sałek, Trygve Helgaker, Hans Ågren. Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group. 6 answers . Misochko, Alexander V. Akimov, Ilya U. Goldschleger, Danil A. Tyurin, Dimitri N. Laikov. ab initio %PDF-1.3 %���� III ���d뿹UqI���r�iV� ��A� @1���1� @�p#��A&;�:�l�7�+[hd&4��W�*芛� �pj�{� M\�4� �����J2x��-~ `�b?�G X�؏�`�b?�= �P�G� complexes. 20 Engineering stable radicals using photochromic triggers. The EPR parameters (g1, 2.004; g2, 1.960; g3, 1.946; A1, 71.7 x 10(-4) cm(-1); A2, 11.7 x 10(-4) cm … Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations. Section G_TENSOR. Proteins: Structure, Function, and Bioinformatics. Electron spin resonance g tensors from general Hartree–Fock calculations. 0000025292 00000 n 3 an axial g matrix with g || > g⊥, represented by a rotational ellipsoid, and the line shape of the corresponding EPR spectrum are drawn, assuming a large number of paramagnetic systems with random orientation of their g ellipsoids with respect to the static magnetic field B 0.This situation is typical for a powder sample. where the g tensor gauges the electronic Zeeman interaction, whereas the O A tensor corresponds to the oxygen-17 hyperfine, and the M A tensor to the possible metal superhyperfine interactions between the corresponding nuclear spin I and the electron spin S.For the powder samples characteristic features in the EPR spectra appear when ∂B/∂θ = 0 and ∂B/∂ϕ = 0, where B is the … A Density Functional Study of EPR Parameters for Vanadyl Complexes Containing Schiff Base Ligands. 0000035670 00000 n EPR at 24 T of the primary donor radical cation from Blastochloris viridis. Electron Spin Resonance (EPR - also known as Electron Paramagnetic Resonance) is a powerful experimental probe of the structure of defects in solids. Dmitriev, V.D. Calculation of the EPR g-tensor from auxiliary density functional theory. Ab initio theory of the nitrogen-vacancy center in diamond. How I calculate g tensor of a para-magnetic complex by DFT calculation (Gaussian) Directly? EPR and DFT study of NO interaction with Ni/SiO2 catalyst: Insight into mechanistic steps of disproportionation process promoted by tripodal surface nickel complex. Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method. High-resolution electron spin resonance spectroscopy of XeF[sup ●] in solid argon. Martin Kaupp, Roman Reviakine, Olga L. Malkina, Alexei Arbuznikov, Bernd Schimmelpfennig, Vladimir G. Malkin. One-electron contributions to the g-tensor for second-order Douglas–Kroll–Hess theory. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier. Richter, W. Riedel, H. Ronneburg, T. Risse. Diagnostic Features of EPR Spectra of Superoxide Intermediates on Catalytic Surfaces and Molecular Interpretation of Their g and A Tensors. Long-range magnetic response of toroidal boron structures: B Predicting the paramagnet-enhanced NMR relaxation of H Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties. 0000010036 00000 n –NO and Cu Yu.A. Kamila Sobańska, Aneta Krasowska, Tomasz Mazur, Katarzyna Podolska-Serafin, Piotr Pietrzyk, Zbigniew Sojka. 0000028362 00000 n 0000030170 00000 n Alexander C. Saladino, Sarah C. Larsen. The HF-EPR (285 GHz) spectrum and g iso from X-band on the other hand clearly show the g-tensor anisotropy with values at g 1 = 2.0080, g 2 = 2.0043, and g 3 = 2.0021 (Figure 2B, Obs). Mihail Atanasov, Evert Jan Baerends, Pio Baettig, Raf Bruyndonckx, Claude Daul, Cédrick Rauzy, Mohamed Zbiri. values using coupled perturbed Hartree–Fock and Kohn–Sham theory. The electron-spin magnetic moments (g-factors) of C2?, N2?, O2?, and F2? 0000024111 00000 n The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen). H First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids. Can five-membered Te2N2S rings be considered aromatic?. Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level. -tensors of transition metal complexes using density functional theory: First applications to some axial d1MEX4 systems. 5 Electron nuclear double resonance (ENDOR) is a magnetic resonance technique for elucidating the molecular and electronic structure of paramagnetic species. Estimates of magnetic resonance parameters in semi-empirical quantum chemistry. g Jensen. 0000025458 00000 n 0000029665 00000 n Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules. Alexei V. Arbuznikov, Martin Kaupp, Vladimir G. Malkin, Roman Reviakine, Olga L. Malkina. Sandra Luber, Irina Malkin Ondík, Markus Reiher. Some considerations on the proper use of computational tools in transition metal chemistry. Dumitru-Claudiu Sergentu, Frédéric Gendron, Jochen Autschbach. X Michael G. S. Londesborough, Jiří Dolanský, Luis Cerdán, Kamil Lang, Tomáš Jelínek, Josep M. Oliva, Drahomír Hnyk, Daniel Roca-Sanjuán, Antonio Francés-Monerris, Jiří Martinčík, Martin Nikl, John D. Kennedy. Structural Origin of Two Paramagnetic Species in Six-Coordinated Nitrosoiron(II) Porphyrins Revealed by Density Functional Theory Analysis of the g Tensors. Density functional theory of nonlinear triplet response properties with applications to phosphorescence. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom. -tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks. Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method. Cluster or periodic, static or dynamic—the challenge of calculating the g tensor of the solid-state glycine radical. n Alvaro Muñoz-Castro, Ivan A. Popov, Alexander I. Boldyrev. 0000019200 00000 n Cristiana Di Valentin, Gianfranco Pacchioni. Electromagnetic fields in relativistic one-particle equations. Piotr Pietrzyk, Zbigniew Sojka, Elio Giamello. Correlated four-component EPR g-tensors for doublet molecules. Contributions from the spin−other-orbit operators are neglected, while all the other relevant perturbation operators are included. Notker Rösch, Alexei Matveev, Vladimir A. Nasluzov, Konstantin M. Neyman, Lyudmila Moskaleva, Sven Krüger. 0000004021 00000 n Resolving Conformation Dichotomy for Y- and T-Shaped Three-Coordinate Ni Department of theoretical chemistry, Institute of Inorganic chemistry, Slovak Academy of Sciences, Bratislava, Slovakia Mariapfarr February 24, 2014. e − e − Magnetic interactions. DFT Calculations of Proton Hyperfine Coupling Constants for [VO(H2O)5]2+:  Comparison with Proton ENDOR Data. P.M. Clawin, N.F. and corresponding M+X2? g EPR spectroscopy and DFT calculations of the g tensors of {VO}1/ZSM-5, {CuNO}11/ZSM-5 and {NaNO}1/ZSM-5 intrazeolitic complexes. 2 Theoretical study of the electron-spin magnetic moments (g-factors) of F2− and Cl2− (X2−), as well as MX2 and M2X2+ compounds with M=Li, Na. Peter J. Cherry, Stanislav Komorovsky, Vladimir G. Malkin, Olga L. Malkina. -Tensor in Organic Conductor, (TMTTF) + Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes. 0000021695 00000 n Fast and Accurate Characterization of Biological Membranes by EPR Spectral Simulations of Nitroxides. Hyperfine and Quadrupolar Interactions in Vanadyl Proteins and Model Complexes: Theory and Experiment. made EPR experiments on RS radicals in different solvents. THEORETICAL STUDIES OF THE TETRACHLOROCUPRATE(II) ANION: ADF GEOMETRY OPTIMIZATION, AND CALCULATION OF THE PES, EPR PARAMETERS, AND VIBRATIONAL FREQUENCIES. H S. Patchkovskii, R. T. Strong, C. J. Pickard, Sun Un. 2 X-band cw-EPR signals of different MoV species: (A) Very- High-G; (B) Very-High-G/Sud; (C) Very-High-G/split; (D) High-G. value is unaltered for this species with respect to the Solid lines: experimental spectra (measured at 120 K). Effective g = 15.3, 5.75, 5.65 and 5.23 are observed, consistent with a rhombicity of [E/D] = 0.061. In order to assign the defect responsible for the experimental electron paramagnetic resonance (EPR) signal with trigonal symmetry ( T center), we have studied the properties of different paramagnetic centers in yttria-stabilized cubic zirconia by computing the EPR g -tensor from density functional perturbation theory. chemical shielding tenzor J − σ g − A Magnetic interactions. EACH; XC; Keywords. Tran Nguyen Lan, Jakub Chalupský, Takeshi Yanai. The g-factor for a free electron with zero angular momentum still has a small quantum mechanical corrective \(g\) value, with g=2.0023193. K. Möbius, A. Savitsky, A. Schnegg, M. Plato, M. Fuchs. Toward a fast evaluation of g -tensor of Cu containing systems: A DFT parametrized approach. S. J. Y. Luo, D. Jonsson, P. Norman, K. Ruud, O. Vahtras, B. Minaev, H. �gren, A. Rizzo, K. V. Mikkelsen. An implementation of the g-tensor of electron paramagnetic resonance (EPR) spectroscopy is presented. 0000006488 00000 n Prediction of electron paramagnetic resonance Dayán Páez-Hernández, Ramiro Arratia-Pérez. The Spin Distribution in Low-Spin Iron Porphyrins. Complexes-A Computational Study. Electron paramagnetic resonance: recent developments and trends. Small Closed-Form CI Expansions for Electronic g-Tensor Calculations. 0000021578 00000 n Konstantin M. Neyman, Dmitri I. Ganyushin, Vladimir A. Nasluzov, Notker Rösch, Andreas Pöppl, Martin Hartmann. Michael Glasbrenner, Sigurd Vogler, Christian Ochsenfeld. ontario, london, ont., n6a 5c1, can. Bernardo Zuniga-Gutierrez, Victor Medel-Juarez, Andres Varona, Henry Nicole González Ramírez, Roberto Flores-Moreno. Matthias Stein,, Erik van Lenthe,, Evert J. Baerends, and. 0000003113 00000 n radicals (M=alkali metal). QM/MM Investigations Of Organic Chemistry Oriented Questions. py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n = 1, 2). Verification of the Method with Paramagnetic Ni and Co Complexes. study. Prediction of electron paramagnetic resonance 0000002128 00000 n 0000014394 00000 n -tensors based on multireference configuration interaction wavefunctions. We have considered reduced vacancy-zirconium complexes and … U(C Analytic derivative calculation of electronic ’ To whom correspondence should be addressed. Design and applications of lanthanide chelating tags for pseudocontact shift NMR spectroscopy with biomacromolecules. Electron-Spin Magnetic Moment (g Factor) of X2Σ+ Diatomic Radicals MX(±) with Nine Valence Electrons (M = Be, B, Mg, Al; X = N, O, F, P, S, Cl). G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. Steven Vancoillie, Per-Åke Malmqvist, Kristine Pierloot. R. Declerck, V. Van Speybroeck, M. Waroquier. 0000013262 00000 n Scott Brownridge, Friedrich Grein, Jörg Tatchen, Martin Kleinschmidt, Christel M. Marian. 0000028080 00000 n Martin Kaupp, James Asher, Alexei Arbuznikov, Alexander Patrakov. A. van Gisbergen, J. G. Snijders, T. Ziegler. 6 Zero field splitting in Mn (III) complexes: A comparative study of DFT base Coupled-Perturbed and Pederson–Khanna approaches. An ab Initio Study. In Fig. 0000033480 00000 n g Chapter 2 DFT modeling and spectroscopic investigations into molecular aspects of DeNOx catalysis. 0000002249 00000 n 0000013955 00000 n International Journal of Modern Physics B. Xing Chen, Zilvinas Rinkevicius, Zexing Cao, Kenneth Ruud, Hans Ågren. ab initio On the Oxidation of the Three-Dimensional Aromatics [B 0000003340 00000 n endstream endobj 50 0 obj << /Type /FontDescriptor /Ascent 682 /CapHeight 652 /Descent -205 /Flags 70 /FontBBox [ -169 -217 1010 883 ] /FontName /OJCBHN+Times-Italic-A /ItalicAngle -15 /StemV 66 /XHeight 440 /CharSet (/j/k/O/Z/m/H/o/c/n/p/l/e/P/N/T/I/r/V/d/s/i/E/g) /FontFile3 54 0 R >> endobj 51 0 obj << /Type /Font /Subtype /Type1 /FirstChar 1 /LastChar 23 /Widths [ 550 661 383 772 328 621 418 494 625 772 581 550 439 636 550 550 772 494 661 328 439 717 494 ] /Encoding 58 0 R /BaseFont /OJCBHN+Times-Italic-A /FontDescriptor 50 0 R /ToUnicode 49 0 R >> endobj 52 0 obj << /Type /Font /Subtype /Type1 /FirstChar 32 /LastChar 240 /Widths [ 250 333 408 500 500 833 778 180 333 333 500 564 250 333 250 278 500 500 500 500 500 500 500 500 500 500 278 278 564 564 564 444 921 722 667 667 722 611 556 722 722 333 389 722 611 889 722 722 556 722 667 556 611 722 722 944 722 722 611 333 278 333 469 500 333 444 500 444 500 444 333 500 500 278 278 500 278 778 500 500 500 500 333 389 278 500 500 722 500 500 444 480 200 480 541 250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444 0 0 0 0 0 0 0 0 0 0 0 500 0 0 0 0 0 0 0 500 500 0 0 0 0 0 760 0 333 333 250 0 0 250 564 250 250 0 500 250 250 250 250 250 0 0 250 667 0 0 0 0 250 0 250 250 0 0 0 250 0 0 0 0 0 500 0 0 0 0 333 0 250 0 0 0 0 0 0 556 556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250 ] /Encoding /MacRomanEncoding /BaseFont /OJCAPD+Times-Roman /FontDescriptor 53 0 R >> endobj 53 0 obj << /Type /FontDescriptor /Ascent 699 /CapHeight 662 /Descent -217 /Flags 34 /FontBBox [ -168 -218 1000 898 ] /FontName /OJCAPD+Times-Roman /ItalicAngle 0 /StemV 84 /XHeight 450 /CharSet (/quoteright/eight/x/e/nine/parenleft/f/R/fi/F/N/colon/h/l/fl/S/parenrigh\ t/acute/semicolon/i/U/endash/copyright/P/j/V/ae/k/W/comma/H/m/X/hyphen/Y\ /o/T/period/Z/p/g/d/slash/bracketleft/dieresis/q/B/zero/r/C/one/s/odiere\ sis/bracketright/a/two/D/t/G/three/u/A/I/v/four/E/J/dollar/eacute/w/five\ /L/y/six/M/b/z/seven/n/O/c/K) /FontFile3 115 0 R >> endobj 54 0 obj << /Filter /FlateDecode /Length 2301 /Subtype /Type1C >> stream and [. Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters. 0000010390 00000 n 2). g merical algorithm (2) were developed to describe g-strained EPR spectra in metallo- proteins. The primary donor cation P+ in photosynthetic reaction centers of site-directed mutants of Rhodobacter sphaeroides: g-tensor shifts revealed by high-field EPR at 360 GHz/12.8 T. 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