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There are 6012 results for: content related to: Full geometry optimizations of the mixed-valence CaMn 4 O 4 X(H 2 O) 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

  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

    Version of Record 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

    Version of Record online : 13 OCT 2011, DOI: 10.1002/qua.23261

  3. 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

  4. 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

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    索引

    日本救急医学会雑誌 Journal of Japanese Association for Acute Medicine

    Volume 27, Issue 9, September 2016, Pages: 619–672,

    Version of Record online : 25 OCT 2016, DOI: 10.1002/jja2.12149

  6. 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

  7. 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

  8. 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

  9. Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions

    International Journal of Quantum Chemistry

    Volume 113, Issue 4, 15 February 2013, Pages: 418–422, Nobuaki Tanaka, Shigeo Itoh and Hiromasa Nishikiori

    Version of Record online : 13 FEB 2012, DOI: 10.1002/qua.24022

  10. 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

  11. 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

    Version of Record online : 28 OCT 2014, DOI: 10.1002/zaac.201400436

  12. 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

  13. 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

  14. 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

  15. Ab initio calculations on the diacetylene dimer: HCCCC(H)C(H)CCCH

    International Journal of Quantum Chemistry

    Volume 66, Issue 3, 1998, Pages: 189–202, B. H. Cardelino, C. E. Moore, D. O. Frazier, D. G. Musaev and K. Morokuma

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)66:3<189::AID-QUA1>3.0.CO;2-R

  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. Remote substituent effects on homolytic Fe-N bond energies of p-G-C6H4NHFe(CO)25-C5H5) and p-G-C6H4(COMe)NFe(CO)25-C5H5) studied using Hartree–Fock and density functional theory methods

    Journal of Physical Organic Chemistry

    Volume 25, Issue 12, December 2012, Pages: 1119–1126, Qing Zeng and Zucheng Li

    Version of Record online : 2 MAY 2012, DOI: 10.1002/poc.2950

  19. Quantum chemistry study on the mechanism of the reaction between ozone and 2,3,7,8-TCDD

    International Journal of Quantum Chemistry

    Volume 111, Issue 5, April 2011, Pages: 1081–1091, Zhengcheng Wen, Zhihua Wang, Jiangrong Xu, Junhu Zhou and Kefa Cen

    Version of Record online : 29 JUN 2010, DOI: 10.1002/qua.22623

  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