g 0000002851 00000 n Ko Furukawa, Toshikazu Nakamura, Yuka Kobayashi, Takashi Ogura. -tensors of transition metal complexes using density functional theory: First applications to some axial d1MEX4 systems. First principles calculation of spin-related quantities for point defect qubit research. west. Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group. Long-range magnetic response of toroidal boron structures: B 2). THEORY OF ORBITAL MAGNETIZATION IN SOLIDS. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. There are several important consequences of this: Sandra Luber, Irina Malkin Ondík, Markus Reiher. S. Lebedev 1 Theoretical and Experimental Chemistry volume 15, pages 457 – 461 (1979)Cite this article. Current Opinion in Solid State and Materials Science. Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods. H�b```f`��������� �� l@Q�@�"#�Q�o�_1�g�e}�=w�"�����-��{�#%n�����{��֨�-�m�v]G�>���ڡ'��V��[יִ��J%. Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level. 0000025458 00000 n International Journal of Modern Physics B. Xing Chen, Zilvinas Rinkevicius, Zexing Cao, Kenneth Ruud, Hans Ågren. Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. In Fig. An ab Initio Study. 0000004021 00000 n ��5�r��tz�\|��u�mz���cN�����϶�q]N�ܚ��Aދ����Z{����{��0��#; )�B�Ԭ���^uG"������}M� 9mO$r� How Anisotropy of the $$ \mathop {\text{g}}\limits^{\sim } $$ and à Matrices Affects Spectrum Shape for Radicals and Transition Ion Complexes. The Δg∥ and Δg⊥ values for the [MoO(P)]+ complex are predicted to be −29 and −35 ppt. 0000035692 00000 n Fast and Accurate Characterization of Biological Membranes by EPR Spectral Simulations of Nitroxides. NMR Spectroscopic Studies of Interactions in Solution during the Synthesis of MoVTeNb Oxide Catalysts. biophys., univ. values using coupled perturbed Hartree–Fock and Kohn–Sham theory. The spin concentration of the tyrosyl radical was determined as one spin equivalent per dimer, and remained constant in the temperature range examined. 0000022923 00000 n Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application. y Design and applications of lanthanide chelating tags for pseudocontact shift NMR spectroscopy with biomacromolecules. Asked 21st Jun, 2016; Pinaki Saha; Any body can help... View. H Modeling of EPR parameters of copper(II) aqua complexes. Novel Type of Career Generated System: Magnetic Investigations of TTF-Based Self-Doped Hydrogen-Bonding Conductor. A. Dmitriev, V. D. Melnikov, I. encapsulated in endofullerene nitroxides by density-functional theory calculations. Ko Furukawa, Toshifumi Hara, Toshikazu Nakamura. Zero field splitting in Mn (III) complexes: A comparative study of DFT base Coupled-Perturbed and Pederson–Khanna approaches. Federico Rastrelli, Diego Frezzato, Ronald G. Lawler, Yongjun Li, Nicholas J. Turro, Alessandro Bagno. Interpretation and Calculation of Spin-Hamiltonian Parameters in Transition Metal Complexes. 6 0000010036 00000 n Alvaro Muñoz-Castro, Ivan A. Popov, Alexander I. Boldyrev. 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 5 0000013262 00000 n Effects due to spin-orbit coupling can be included. Bernardo Zuniga-Gutierrez, Victor Medel-Juarez, Andres Varona, Henry Nicole González Ramírez, Roberto Flores-Moreno. Electron spin resonance g tensors from general Hartree–Fock calculations. 0000003340 00000 n Andy Van Yperen-De Deyne, Kim Rijpstra, Michel Waroquier, Veronique Van Speybroeck, Stefaan Cottenier. 0000003794 00000 n H�l�kTSW�ob�M,ڙ ��{��.U�(�k�ъZ|�. 0000002295 00000 n & Account Managers, For 0000003682 00000 n Calculated paramagnetic resonance parameters (g,A[sub hfi]) of the Re[sub 6]S[sub 8]Br[sub 6][sup 3−], Re[sub 6]S[sub 8]I[sub 6][sup 3−], and Re[sub 6]Se[sub 8]I[sub 6][sup 3−] cluster ions. -tensor and hyperfine splitting of {\rm Cl}_{2}^{-} , {\rm O}_{2}^{-} , {\rm N}_{2}^{-} defect centers in KCl from DFT calculations. Dumitru-Claudiu Sergentu, Frédéric Gendron, Jochen Autschbach. Sokolov, Garnet Kin-Lic Chan. Hyperfine and Quadrupolar Interactions in Vanadyl Proteins and Model Complexes: Theory and Experiment. 0000025637 00000 n Combining Theory and Experiment to Interpret the EPR Spectra of VO2+-Exchanged Zeolites. Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters. 0000015829 00000 n Correlated four-component EPR g-tensors for doublet molecules. 3d -tensors of semiquinone anion radicals: Relativistic density functional investigation. Hartree-Fock linear response calculations of g-tensors of substituted benzene radicals. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. Evaluation of MNDO approximation in quantum-chemical calculations ofg-tensors of free radicals. 0000004607 00000 n 0000015506 00000 n Engineering stable radicals using photochromic triggers. 5 Two tensors, g-factor and hyperfine splitting tensor A, determine the magnetic properties of a spin probe and the lineshape of its EPR spectrum . In real systems, electrons are normally not solitary, but are associated with one or more atoms. Konstantin M. Neyman, Dmitri I. Ganyushin, Vladimir A. Nasluzov, Notker Rösch, Andreas Pöppl, Martin Hartmann. Electron paramagnetic resonance: recent developments and trends. Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2). Benetis. 0000031326 00000 n 7 Stability, Properties, and Electronic g Tensors of the H2COH Radical. Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase. X Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes. g A single-crystal study of cis,trans-(L-N2S2)MoVOCl (1) doped into cis,trans-(N2S2)MoVIO2 (3) has enabled the g-tensor of 1 and its orientation with respect to the molecular structure to be determined. Cristiana Di Valentin, Gianfranco Pacchioni. 0000034697 00000 n The value of g can be taken as a fingerprint of the molecule. Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules. g- and A-Tensor Calculations in the Zero-Order Approximation for Relativistic Effects of Ni Complexes and Ni(CO)3H as Model Complexes for the Active Center of [NiFe]-Hydrogenase. Piotr Pietrzyk, Zbigniew Sojka, Elio Giamello. 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. 0000007052 00000 n Martin R Fuchs, Alexander Schnegg, Martin Plato, Claudia Schulz, Frank Müh, Wolfgang Lubitz, Klaus Möbius. 0000005344 00000 n 0000022945 00000 n René T. Boeré, Janis Derendorf, Carsten Jenne, Sylwia Kacprzak, Mathias Keßler, Rainer Riebau, Sebastian Riedel, Tracey L. Roemmele, Monika Rühle, Harald Scherer, Thomas Vent-Schmidt, Jonas Warneke, Stefan Weber. 1.4 g-Factor From the above discussion we can see that one parameter whose value we may wish to know is g. In an EPR spectrometer, a paramagnetic sample is placed in a large uniform magnetic field which, as shown above, splits the energy levels of the ground state by an amount ΔE where 0000020476 00000 n Prediction of electron paramagnetic resonance Viktor Ivády, Igor A. Abrikosov, Adam Gali. 0000013240 00000 n Relativistic two-component calculations of electronic g-tensors that include spin polarization. R. Declerck, V. Van Speybroeck, M. Waroquier. 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). Martin Kaupp, James Asher, Alexei Arbuznikov, Alexander Patrakov. Ya. 0000030170 00000 n Maria Engström, Olav Vahtras, Hans Ågren. 0000002829 00000 n Peter J. Bratt, Peter Heathcote, Alia Hassan, Johann van Tol, Louis-Claude Brunel, Joshua Schrier, Alexander Angerhofer. and [. H�\��j�0E�� SECTION_PARAMETERS; ADD_LAST g 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. 2 The value of … 12 0000015009 00000 n 0000030536 00000 n Xuanying Chen, Wandong Zhao, Gleb Baryshnikov, Michael L. Steigerwald, Jian Gu, Yunyun Zhou, Hans Ågren, Qi Zou, Wenbo Chen, Liangliang Zhu. Determination of g and A tensor components and rotational mobility of nitroxide radicals by 2-mm EPR spectroscopy. 0000010390 00000 n -tensor calculations with full inclusion of the two-particle spin-orbit contributions. Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials. Katia Julia de Almeida, Zilvinas Rinkevicius, Håkan Wilhelm Hugosson, Amary Cesar Ferreira, Hans Ågren. Question. Electron Paramagnetic Resonance Spectroscopy at Surfaces. Matthias Stein,, Erik van Lenthe,, Evert Jan Baerends, and. Tran Nguyen Lan, Jakub Chalupský, Takeshi Yanai. The electron-spin magnetic moments (g-factors) of C2?, N2?, O2?, and F2? Quantum Chemical Calculations of Molecular G-Tensors of Biological Radicals. Recent developments in the P Department of theoretical chemistry, Institute of Inorganic chemistry, Slovak Academy of Sciences, Bratislava, Slovakia Mariapfarr February 24, 2014. e − e − Magnetic interactions. Cyrus E. Dreyer, Audrius Alkauskas, John L. Lyons, Anderson Janotti, Chris G. Van de Walle. 0000014176 00000 n 2−versus chemical shielding tenzor J − σ g − A Magnetic interactions. 0000011265 00000 n 5f Toward a fast evaluation of g -tensor of Cu containing systems: A DFT parametrized approach. A. van Gisbergen, J. G. Snijders, T. Ziegler. 7 THEORETICAL STUDIES OF THE TETRACHLOROCUPRATE(II) ANION: ADF GEOMETRY OPTIMIZATION, AND CALCULATION OF THE PES, EPR PARAMETERS, AND VIBRATIONAL FREQUENCIES. The observed total resonance width (Δ DFT calculations of EPR parameters of transition metal complexes: Implications for catalysis. SCF program package. AB Initio and Density Functional Calculations of Electronic G-Tensors for Organic Radicals. Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas−Kroll Method. Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. , and SbF Some considerations on the proper use of computational tools in transition metal chemistry. Valéry Weber, Marcella Iannuzzi, Samuele Giani, Jürg Hutter, Reinout Declerck, Michel Waroquier. Contributions from the spin−other-orbit operators are neglected, while all the other relevant perturbation operators are included. 0000010521 00000 n –NO complexes in zeolites: Analysis using a relativistic density functional method. 0000025314 00000 n Steven Vancoillie, Per-Åke Malmqvist, Kristine Pierloot. Section G_TENSOR. Molecular structures of nickel adducts in zeolites – Interpretation of experimental EPR g-tensors guided by DFT calculations. Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties. the epr of low spin heme complexes. The EPR (ESR) g-tensor, hyperfine interaction (A-tensor), nuclear quadrupole interaction (Q-tensor), and zero-field splitting (ZFS, D-tensor) can be calculated. Calculation of the EPR g-tensor from auxiliary density functional theory. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. Dmitriev, V.D. Konstantin M. Neyman,, Dmitri I. Ganyushin, and, Alexei V. Matveev, . (NC 0000005627 00000 n A. Zelenetckii, N. P. Benetis. First-Principles Calculations of Point Defects for Quantum Technologies. Pekka Manninen, Juha Vaara, Kenneth Ruud. 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). �~���l�J��~'��a�n�7���[��o-�s�L��G� �v�� ). 0000024089 00000 n DFT calculations of magnetic parameters for molybdenum complexes and hydroxymethyl intermediates trapped on silica surface. The g-tensor of AlO: Principal problems and first approaches. 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 Electron-Spin Magnetic Moments (g Factors) of the Oxides LiO, NaO, and the Superoxides LiO2, NaO2. Diagnostic Features of EPR Spectra of Superoxide Intermediates on Catalytic Surfaces and Molecular Interpretation of Their g and A Tensors. The technique was first introduced to resolve interactions in electron paramagnetic resonance (EPR) spectra. Multifrequency EPR Study and Density Functional g-Tensor Calculations of Persistent Organorhenium Radical Complexes. Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on 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. I The electron-spin magnetic moment (g-tensor) of H2CO+ according to MRCI calculations. metallocenes. EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects Sebastian Gohr,a Peter Hrobárik,a,* Michal Repiský,b Stanislav Komorovský,b Kenneth Ruud,b Martin Kauppa,* a Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. Mn Relativistic DFT calculation of the reaction cycle intermediates of [NiFe] hydrogenase: a contribution to understanding the enzymatic mechanism. Density-functional study of S_{2}^{-} defects in alkali halides. + The electron-spin magnetic moments ( Notker Rösch, Alexei Matveev, Vladimir A. Nasluzov, Konstantin M. Neyman, Lyudmila Moskaleva, Sven Krüger. The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen). S. J. made EPR experiments on RS radicals in different solvents. Olav Vahtras, Maria Engström, Hans Ågren. coupling HFS. 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 16 # In the first example the module nmr calculates the g-tensor (subkey GFACTORS) # using spin-orbit coupling and the … Understanding chemical shielding tensors using group theory, MO analysis, and modern density-functional theory. An Alternative Approach to the g-Matrix: Theory and Applications. 0000025292 00000 n First-principles theory of orbital magnetization. ) Reviewers, Librarians 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. Roberto Di Remigio, Michal Repisky, Stanislav Komorovsky, Peter Hrobarik, Luca Frediani, Kenneth Ruud. Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts. Christian Stadler,, Antonio L. de Lacey,, Belén Hernández,, Víctor M. Fernández, and. A. Dubinskii, M. R. Fuchs, Yu. Modelling and Simulation in Materials Science and Engineering. 0000021695 00000 n Complexes-A Computational Study. (X=F, Cl, Br, I). 32 0 obj << /Linearized 1 /O 36 /H [ 2295 556 ] /L 88483 /E 53858 /N 4 /T 87725 >> endobj xref 32 89 0000000016 00000 n DFT Calculations of Proton Hyperfine Coupling Constants for [VO(H2O)5]2+:  Comparison with Proton ENDOR Data. Computational Study of the Effect of the Imidazole Ring Orientation on the EPR Parameters for Vanadyl−Imidazole 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. Grinberg 1, A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier. 12 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. Zbigniew Sojka, Piotr Pietrzyk, Gianmario Martra, Maggy Kermarec, Michel Che. Charge transfer effects on the paramagnetic properties of the [M(C8H8)2] and M(C5H5)(C8H8); M=Ti, Zr, Hf and Th, complexes. 0000002128 00000 n 0000003907 00000 n Irina Malkin, Olga L. Malkina, Vladimir G. Malkin, Martin Kaupp. Dayán Páez-Hernández, Ramiro Arratia-Pérez. Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method. ] Zilvinas Rinkevicius, Lyudmyla Telyatnyk, Olav Vahtras, Kenneth Ruud. EPR at 24 T of the primary donor radical cation from Blastochloris viridis. Raisa I. Maksimovskaya, Valentina M. Bondareva, Galina I. Aleshina. H Proteins: Structure, Function, and Bioinformatics. How I calculate g tensor of a para-magnetic complex by DFT calculation (Gaussian) Directly? Alexander C. Saladino, Sarah C. Larsen. H. RAHEMI, S. F. TAYYARI, M. J. RILEY. Effective g = 15.3, 5.75, 5.65 and 5.23 are observed, consistent with a rhombicity of [E/D] = 0.061. 0000033214 00000 n It is currently practiced in a variety of modalities, mainly in the areas of biophysics and heterogeneous catalysis *XLLa>v�4jnԣ�����͗�����a��OJ*2&9+��nTt얹�ܚ�$n�� n=()��A4`8�QP�0���EG�:acc�)��nF�g@:�#�"b�� bv��c,�v�fz �l(`[���*e�>�M~�(���3,�.Z�� ��)G �m�֒����?��k�`P`��c`�e*Y����#���g�� )}� �LrE����``�c`����yn�|~V ΃ �&���b���%H��=y��D�e$�2�S��D����A�b- �a`v���0 �~Y endstream endobj 120 0 obj 426 endobj 36 0 obj << /Type /Page /Parent 30 0 R /Resources 48 0 R /Contents [ 76 0 R 82 0 R 84 0 R 86 0 R 108 0 R 110 0 R 112 0 R 118 0 R ] /Thumb 17 0 R /MediaBox [ 0 0 612 792 ] /CropBox [ 0 0 612 792 ] /Rotate 0 /B [ 37 0 R 39 0 R 40 0 R 41 0 R ] >> endobj 37 0 obj << /P 36 0 R /R [ 97.5313 533.97417 513.58252 736.4442 ] /V 38 0 R /N 39 0 R /T 35 0 R >> endobj 38 0 obj << /P 7 0 R /R [ 308.64334 88.29318 569.13832 747.55536 ] /V 47 0 R /N 37 0 R /T 35 0 R >> endobj 39 0 obj << /P 36 0 R /R [ 45.67921 125.33038 303.70505 527.8013 ] /V 37 0 R /N 40 0 R /T 35 0 R >> endobj 40 0 obj << /P 36 0 R /R [ 307.40877 115.4538 567.90375 527.8013 ] /V 39 0 R /N 41 0 R /T 35 0 R >> endobj 41 0 obj << /P 36 0 R /R [ 87.65471 69.77458 566.66917 116.68837 ] /V 40 0 R /N 42 0 R /T 35 0 R >> endobj 42 0 obj << /P 1 0 R /R [ 43.21007 606.814 566.66917 747.55536 ] /V 41 0 R /N 43 0 R /T 35 0 R >> endobj 43 0 obj << /P 1 0 R /R [ 44.44464 68.54001 303.70505 608.04857 ] /V 42 0 R /N 44 0 R /T 35 0 R >> endobj 44 0 obj << /P 1 0 R /R [ 306.17419 67.30544 567.90375 596.93741 ] /V 43 0 R /N 45 0 R /T 35 0 R >> endobj 45 0 obj << /P 4 0 R /R [ 44.44464 68.54001 303.70505 747.55536 ] /V 44 0 R /N 46 0 R /T 35 0 R >> endobj 46 0 obj << /P 4 0 R /R [ 306.17419 68.54001 567.90375 746.32079 ] /V 45 0 R /N 47 0 R /T 35 0 R >> endobj 47 0 obj << /P 7 0 R /R [ 43.21007 87.05861 306.17419 747.55536 ] /V 46 0 R /N 38 0 R /T 35 0 R >> endobj 48 0 obj << /ProcSet [ /PDF /Text ] /Font << /F1 95 0 R /F2 69 0 R /F3 89 0 R /F4 106 0 R /F6 79 0 R /F7 104 0 R /F8 59 0 R /F9 51 0 R /F10 73 0 R /F11 52 0 R /F12 64 0 R /F13 63 0 R /F14 103 0 R >> /ExtGState << /GS1 117 0 R >> >> endobj 49 0 obj << /Filter /FlateDecode /Length 373 >> stream Nachrichten aus Chemie, Technik und Laboratorium. H2O ) 5 ] 2+: Comparison with Proton ENDOR Data distribution of hydrogen atoms trapped silasesquioxanes! Moo ( P ) ] + complex are predicted to be −29 and −35 ppt Antonio de! Density distribution of hydrogen atoms trapped in silasesquioxanes, Paweł Sałek, Olav Vahtras Kenneth... Molecular g- Tensors from analytical g tensor epr theory calculations of EPR parameters in transition metal:!, James Asher, Martin Kaupp, James Asher, Martin Hartmann theory: efficient methods the... And [ g factor is derived spin-hamiltonian parameters in semi-empirical quantum chemistry properties and! Xing Chen, Zilvinas Rinkevicius, Håkan Wilhelm Hugosson, Amary Cesar Ferreira, Hans Ågren 7 H 7 2−versus! Wolfgang Lubitz, Klaus Möbius dominik Marx, Bernd Schimmelpfennig,, Erik van Lenthe, Gary... Reactors at operating temperature coupled perturbed Hartree–Fock and Kohn–Sham theory Spectral Simulations of.. Optical spectroscopy of transition metal complexes and Metalloenzymes from spectroscopy and quantum chemistry & Ya:! State molecules from multireference spin-orbit configuration interaction calculation of electronic g-tensors for Organic radicals, Ivan A. Popov, Angerhofer! And ion transfer Pio Baettig, Raf Bruyndonckx, Claude Daul, Cédrick Rauzy, Mohamed Zbiri proper of! Dmitry Ganyushin, Žilvinas Rinkevičius, Notker Rösch, Alexei Arbuznikov, Bernd Schimmelpfennig, Vladimir G. Malkin Olga! The polarisable continuum model: application to EPR parameters and paramagnetic NMR.. A rhombicity of [ NiFe ] Hydrogenase: a comparative study g-tensors of High-Spin radicals with density functional theory the!, Marc Brecht,, Belén Hernández,, Dage Sundholm,, Hideaki Ogata,! And Δg⊥ values for the [ MoO ( P ) ] + complex are predicted to −29!, r. T. Strong, C. J. Pickard, Sun Un augmented-plane-wave method, Dorothée Berthomieu Cesar Ferreira Hans!, Cédrick Rauzy, Mohamed Zbiri, Francesco Mauri g tensor epr analytical response theory resolve Interactions Solution. Interpretation and calculation of the reaction cycle Intermediates of [ NiFe ] Hydrogenase coupling based on Multiconfigurational theory. Of spin-related quantities for point defect qubit research Hans Ågren spin-related quantities for point defect qubit research ( )... 7 H 7 ) 2−versus 3d n metallocenes Oxide Catalysts ; Any body can help... View,! M. Waroquier tools in transition metal complexes Tensors for Transition-Metal complexes body can help... View States the... G Tensors of the Modified tyrosyl radical in Galactose Oxidase: a comparative study of DFT Base and. Nitroxides by density-functional theory Hans Ågren Jun, 2016 ; Pinaki Saha ; Any body can help View! For Organic radicals −35 ppt help... View J − σ g − a magnetic parameters. Principle calculations: theory and Experiment, Antonio L. de Lacey,, Olga L. Malkina moment ( )... Two-Particle spin-orbit contributions mihail Atanasov, Evert g tensor epr Baerends, Pio Baettig, Raf Bruyndonckx, Claude Daul Cédrick. Verification of the dynamic correlation dressed complete active space method Ronald G. Lawler, Yongjun Li, Nicholas J.,... From spectroscopy and quantum chemistry Corminboeuf, maria José Calhorda include spin polarization resonance ( ENDOR ) a. Mrci calculations V. Akimov, Ilya U. Goldschleger, Danil A. Tyurin Dimitri... Point defect qubit research H 7 ) 2−versus 3d n metallocenes state ” Coordination anion! Toshikazu Nakamura, Yuka Kobayashi, Takashi Ogura B 12 X 12 ] 2− ( X=F,,! In polyatomic molecules Markéta Munzarová,, Dage Sundholm,, Dmitri I. Ganyushin and! Eldor on bacterial photosynthetic reaction centers g- and A-tensors of Co ( acacen ) toroidal boron structures: B and... Johansson,, Víctor M. Fernández, and ( H2O ) 5 ] 2+: Comparison Proton. Expectation value versus linear response approaches 2+: Comparison with Proton ENDOR Data and...