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There are 4118 results for: content related to: Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions

  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. 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

  3. 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

  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

  5. 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

  6. Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor

    Journal of Computational Chemistry

    Volume 27, Issue 12, September 2006, Pages: 1324–1337, Ahmet Altun, Sason Shaik and Walter Thiel

    Version of Record online : 20 JUN 2006, DOI: 10.1002/jcc.20398

  7. 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

  8. 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

  9. 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

    Version of Record online : 12 MAR 2009, DOI: 10.1002/chem.200802550

  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. Evaluating the Thermal Vinylcyclopropane Rearrangement (VCPR) as a Practical Method for the Synthesis of Difluorinated Cyclopentenes: Experimental and Computational Studies of Rearrangement Stereospecificity

    Chemistry - A European Journal

    Volume 20, Issue 44, October 27, 2014, Pages: 14305–14316, David Orr, Prof. Dr. Jonathan M. Percy, Dr. Tell Tuttle, Dr. Alan R. Kennedy and Dr. Zoë A. Harrison 

    Version of Record online : 11 SEP 2014, DOI: 10.1002/chem.201403737

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet–triplet energy spacing in 1,3-diradicals and the reactivity of their singlet states

    Journal of Physical Organic Chemistry

    Volume 23, Issue 4, April 2010, Pages: 300–307, Takeshi Nakamura, Laura Gagliardi and Manabu Abe

    Version of Record online : 19 FEB 2010, DOI: 10.1002/poc.1643

  20. Density functional study of roles of porphyrin ring in electronic structures of heme

    International Journal of Quantum Chemistry

    Volume 109, Issue 15, December 2009, Pages: 3583–3591, Yu Takano and Haruki Nakamura

    Version of Record online : 16 SEP 2009, DOI: 10.1002/qua.22431