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There are 12120 results for: content related to: Structure and reactivity of the mixed-valence CaMn 4 O 5 (H 2 O) 4 and CaMn 4 O 4 (OH)(H 2 O) 4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations

  1. Remote substituent effects on gas-phase homolytic Fe–O and Fe–S bond energies of p-G-C6H4OFe(CO)2(η5-C5H5) and p-G-C6H4SFe(CO)2(η5-C5H5) studied using Hartree–Fock and density functional theory methods

    Journal of Physical Organic Chemistry

    Volume 26, Issue 8, August 2013, Pages: 664–674, Qing Zeng, Zucheng Li, Ling Dong, Daxiong Han, Rufeng Wang, Xiangri Li and Genben Bai

    Version of Record online : 8 JUL 2013, DOI: 10.1002/poc.3152

  2. Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex

    International Journal of Quantum Chemistry

    Volume 110, Issue 15, December 2010, Pages: 3101–3128, Kizashi Yamaguchi, Mitsuo Shoji, Toru Saito, Hiroshi Isobe, Satomichi Nishihara, Kenichi Koizumi, Satoru Yamada, Takashi Kawakami, Yasutaka Kitagawa, Shusuke Yamanaka and Mitsutaka Okumura

    Version of Record online : 23 SEP 2010, DOI: 10.1002/qua.22914

  3. Theory of chemical bonds in metalloenzymes. XIV. Correspondence between magnetic coupling mode and radical coupling mechanism in hydroxylations with methane monooxygenase and related species

    International Journal of Quantum Chemistry

    Volume 110, Issue 15, December 2010, Pages: 2955–2981, Toru Saito, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasutaka Kitagawa, Satoru Yamada, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi

    Version of Record online : 8 SEP 2010, DOI: 10.1002/qua.22918

  4. Full geometry optimizations of the mixed-valence CaMn4O4X(H2O)4 (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations

    International Journal of Quantum Chemistry

    Volume 113, Issue 4, 15 February 2013, Pages: 525–541, K. Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya and M. Okumura

    Version of Record online : 13 APR 2012, DOI: 10.1002/qua.24117

  5. The nature of chemical bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II: Jahn-Teller distortion and its suppression by Ca doping in cubane structures

    International Journal of Quantum Chemistry

    Volume 113, Issue 4, 15 February 2013, Pages: 453–473, K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, H. Nakamura, M. Shoji and Y. Yoshioka

    Version of Record online : 17 JUL 2012, DOI: 10.1002/qua.24280

  6. A benchmark quantum Monte Carlo study of the ground state chromium dimer

    International Journal of Quantum Chemistry

    Volume 112, Issue 5, 5 March 2012, Pages: 1243–1255, Kenta Hongo and Ryo Maezono

    Version of Record online : 31 MAY 2011, DOI: 10.1002/qua.23113

  7. Theory of chemical bonds in metalloenzymes V: Hybrid-DFT studies of the inorganic [8Fe–7S] core

    International Journal of Quantum Chemistry

    Volume 106, Issue 15, 2006, Pages: 3288–3302, M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi, Y. Ohki, Y. Sunada, M. Honda and K. Tatsumi

    Version of Record online : 17 AUG 2006, DOI: 10.1002/qua.21201

  8. Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores

    International Journal of Quantum Chemistry

    Volume 100, Issue 6, 20 December 2004, Pages: 887–906, M. Shoji, Y. Nishiyama, Y. Maruno, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura and K. Yamaguchi

    Version of Record online : 27 AUG 2004, DOI: 10.1002/qua.20286

  9. Recipes for synthesizing polyolefins with tailor-made molecular weight, polydispersity index, long-chain branching frequencies, and chemical composition using combined metallocene catalyst systems in a CSTR at steady state

    Journal of Applied Polymer Science

    Volume 71, Issue 11, 14 March 1999, Pages: 1753–1770, D. Beigzadeh, J. B. P. Soares and Archie E. Hamielec

    Version of Record online : 4 FEB 1999, DOI: 10.1002/(SICI)1097-4628(19990314)71:11<1753::AID-APP5>3.0.CO;2-5

  10. DFT calculations on the allenyl Cope rearrangement of syn-7-allenylnorbornene: comparison with results obtained from CASSCF calculations

    Journal of Physical Organic Chemistry

    Volume 18, Issue 5, May 2005, Pages: 462–467, James A. Duncan and Marie C. Spong

    Version of Record online : 5 OCT 2004, DOI: 10.1002/poc.871

  11. Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Å X-ray resolution

    International Journal of Quantum Chemistry

    Volume 112, Issue 1, January 2012, Pages: 253–276, T. Saito, S. Yamanaka, K. Kanda, H. Isobe, Y. Takano, Y. Shigeta, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, M. Shoji, Y. Yoshioka and K. Yamaguchi

    Version of Record online : 25 AUG 2011, DOI: 10.1002/qua.23218

  12. Density functional and post–Hartree–Fock studies on effective exchange interaction of d–π–d conjugated systems involving m-phenylene-type bridge

    International Journal of Quantum Chemistry

    Volume 80, Issue 4-5, 2000, Pages: 681–691, Y. Takano, T. Onishi, Y. Kitagawa, T. Soda, Y. Yoshioka and K. Yamaguchi

    Version of Record online : 20 OCT 2000, DOI: 10.1002/1097-461X(2000)80:4/5<681::AID-QUA17>3.0.CO;2-3

  13. Spin hamiltonian models for artificial and native water splitting systems revealed by hybrid DFT calculations. Oxygen activation by high-valent Mn and Ru ions

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3849–3866, K. Yamaguchi, S. Yamanaka, H. Isobe, K. Tanaka and N. Ueyama

    Version of Record online : 17 JUL 2012, DOI: 10.1002/qua.24270

  14. Dipolar Field and Radiation Damping: Collective Effects in Liquid-State NMR

    Standard Article

    eMagRes

    Jean Jeener

    Published Online : 15 MAR 2007, DOI: 10.1002/9780470034590.emrstm0124

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    Corrections for off-resonance effects and incomplete saturation in conventional (two-site) saturation-transfer kinetic measurements

    Magnetic Resonance in Medicine

    Volume 43, Issue 6, June 2000, Pages: 810–819, Peter B. Kingsley and W. Gordon Monahan

    Version of Record online : 7 JUN 2000, DOI: 10.1002/1522-2594(200006)43:6<810::AID-MRM6>3.0.CO;2-J

  16. Substituent effects on gas-phase homolytic Fe–O and Fe–S bond energies of m-G-C6H4OFe(CO)25-C5H5) and m-G-C6H4SFe(CO)25-C5H5) studied using Hartree–Fock and density functional theory methods

    Journal of Physical Organic Chemistry

    Volume 29, Issue 4, April 2016, Pages: 172–184, Qing Zeng, Zucheng Li, Yi-Bo Wang, Huaqiang Zhai, Ou Tao, Yun Wang, Jun Guan and Yuanyuan Zhang

    Version of Record online : 1 DEC 2015, DOI: 10.1002/poc.3514

  17. Density Functional Studies on Thromboxane Biosynthesis: Mechanism and Role of the Heme-Thiolate System

    Chemistry – An Asian Journal

    Volume 3, Issue 11, November 13, 2008, Pages: 1900–1911, Tetsuya K. Yanai and Seiji Mori

    Version of Record online : 10 OCT 2008, DOI: 10.1002/asia.200800253

  18. Spectral analysis of higher order differential operators with unbounded coefficients

    Mathematische Nachrichten

    Volume 285, Issue 1, January 2012, Pages: 56–73, Horst Behncke and Fredrick Oluoch Nyamwala

    Version of Record online : 6 OCT 2011, DOI: 10.1002/mana.200910178

  19. Symmetrization of eigenfunctions of angular momentum in point groups

    International Journal of Quantum Chemistry

    Volume 83, Issue 5, 2001, Pages: 286–302, An Yong Li and Mu Zhen Liao

    Version of Record online : 10 MAY 2001, DOI: 10.1002/qua.1059

  20. Binding free energies of inhibitors to iron porphyrin complex as a model for Cytochrome P450

    Biopolymers

    Volume 97, Issue 4, April 2012, Pages: 219–228, Joo Yun Lee, Nam Sook Kang and Young Kee Kang

    Version of Record online : 24 NOV 2011, DOI: 10.1002/bip.22009