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There are 6793 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

    Article first published 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

    Article first published 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

    Article first published 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

    Article first published 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

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

  6. 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

    Article first published online : 24 NOV 2011, DOI: 10.1002/bip.22009

  7. 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

  8. 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

  9. 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

  10. 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 

    Article first published online : 11 SEP 2014, DOI: 10.1002/chem.201403737

  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

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

  12. 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

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

  13. 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

    Article first published online : 20 JUN 2006, DOI: 10.1002/jcc.20398

  14. 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

  15. 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

    Article first published online : 2 MAY 2012, DOI: 10.1002/poc.2950

  16. 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

    Article first published online : 29 JUN 2010, DOI: 10.1002/qua.22623

  17. 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

    Article first published online : 19 FEB 2010, DOI: 10.1002/poc.1643

  18. Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 952–958, Diego R. Alcoba, Alicia Torre, Luis Lain, Ofelia B. Oña and Josep M. Oliva

    Article first published online : 29 APR 2014, DOI: 10.1002/qua.24698

  19. 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

  20. Unique bonding pattern and resulting bond stretch isomerism in Be32−

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 426–433, Tamal Goswami, Satadal Paul, Subhajit Mandal, Anirban Misra, Anakuthil Anoop and Pratim K. Chattaraj

    Article first published online : 20 JAN 2015, DOI: 10.1002/qua.24866