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There are 17408 results for: content related to: Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn 4 O 5 cluster of PSII refined to 1.9 Å X-ray resolution

  1. 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

    Article first published online : 17 JUL 2012, DOI: 10.1002/qua.24280

  2. Structure and reactivity of the mixed-valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations

    International Journal of Quantum Chemistry

    Volume 112, Issue 1, January 2012, Pages: 321–343, S. Yamanaka, T. Saito, K. Kanda, H. Isobe, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, H. Nakamura and K. Yamaguchi

    Article first published online : 13 OCT 2011, DOI: 10.1002/qua.23261

  3. 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

    Article first published online : 13 APR 2012, DOI: 10.1002/qua.24117

  4. 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

    Article first published online : 17 JUL 2012, DOI: 10.1002/qua.24270

  5. Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the O[BOND]O bond formation of water splitting reaction

    International Journal of Quantum Chemistry

    Volume 112, Issue 1, January 2012, Pages: 121–135, Toru Saito, Mitsuo Shoji, Keita Kanda, Hiroshi Isobe, Shusuke Yamanaka, Yasutaka Kitagawa, Satoru Yamada, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi

    Article first published online : 26 SEP 2011, DOI: 10.1002/qua.23255

  6. 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

    Article first published online : 23 SEP 2010, DOI: 10.1002/qua.22914

  7. 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

    Article first published online : 10 OCT 2008, DOI: 10.1002/asia.200800253

  8. You have full text access to this OnlineOpen article
    Differences and Comparisons of the Properties and Reactivities of Iron(III)–hydroperoxo Complexes with Saturated Coordination Sphere

    Chemistry - A European Journal

    Volume 21, Issue 3, January 12, 2015, Pages: 1221–1236, Abayomi S. Faponle, Dr. Matthew G. Quesne, Dr. Chivukula V. Sastri, Prof. Dr. Frédéric Banse and Dr. Sam P. de Visser

    Article first published online : 14 NOV 2014, DOI: 10.1002/chem.201404918

  9. On the Crystal Chemistry of Alkali Metal Oxocobaltates

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 638, Issue 12-13, October 2012, Pages: 1932–1957, Prof. Dr. Hanskarl Müller-Buschbaum

    Article first published online : 11 JUN 2012, DOI: 10.1002/zaac.201200076

  10. 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

    Article first published online : 17 AUG 2006, DOI: 10.1002/qua.21201

  11. Theoretical prediction regarding structural and thermodynamical characteristics of stable CH3PO2 isomers and unimolecular decomposition mechanisms of species CH3P([DOUBLE BOND]O)2, CH3O[BOND]P[DOUBLE BOND]O, and CH2[DOUBLE BOND]P([DOUBLE BOND]O)OH

    Journal of Computational Chemistry

    Volume 30, Issue 14, 15 November 2009, Pages: 2334–2350, Wei Kan, Hua Zhong and Hai-Tao Yu

    Article first published online : 6 APR 2009, DOI: 10.1002/jcc.21241

  12. Bond-dissociation using hybrid DFT

    International Journal of Quantum Chemistry

    Volume 110, Issue 2, February 2010, Pages: 317–322, Per E. M. Siegbahn and Margareta R. A. Blomberg

    Article first published online : 21 OCT 2009, DOI: 10.1002/qua.22204

  13. 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

    Article first published online : 5 OCT 2004, DOI: 10.1002/poc.871

  14. 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

    Article first published online : 8 JUL 2013, DOI: 10.1002/poc.3152

  15. Density Functional Studies on Isomerization of Prostaglandin H2 to Prostacyclin Catalyzed by Cytochrome P450

    Chemistry - A European Journal

    Volume 15, Issue 17, April 20, 2009, Pages: 4464–4473, Tetsuya K. Yanai and Seiji Mori

    Article first published online : 12 MAR 2009, DOI: 10.1002/chem.200802550

  16. 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

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

  17. C(sp2)-Coupled Nitronyl Nitroxide and Iminonitroxide Diradicals

    Chemistry - A European Journal

    Volume 20, Issue 10, March 3, 2014, Pages: 2793–2803, Dr. Svyatoslav Tolstikov, Prof. Evgeny Tretyakov, Dr. Sergey Fokin, Dr. Elizaveta Suturina, Prof. Galina Romanenko, Dr. Artem Bogomyakov, Dr. Dmitri Stass, Dr. Alexander Maryasov, Prof. Matvey Fedin, Prof. Nina Gritsan and Prof. Victor Ovcharenko

    Article first published online : 19 FEB 2014, DOI: 10.1002/chem.201302681

  18. Interaction of TNT and Aluminum – A DFT Treatment

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 641, Issue 2, February 2015, Pages: 408–413, Lemi Türker

    Article first published online : 28 OCT 2014, DOI: 10.1002/zaac.201400436

  19. A computational investigation on the sequential rearrangement mechanism of 2-allyl-2,4,5-hexatrienaldehyde involving [1,5]-hydrogen migration and 8π-electrocyclization

    Journal of Computational Chemistry

    Volume 28, Issue 13, October 2007, Pages: 2164–2169, Yuanqiang Zhu, Yong Guo, Lidong Zhang and Daiqian Xie

    Article first published online : 20 APR 2007, DOI: 10.1002/jcc.20714

  20. Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1528–1540, Slawomir Berski, Zdzislaw Latajka and Agnieszka J. Gordon

    Article first published online : 1 FEB 2011, DOI: 10.1002/jcc.21731