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There are 6825 results for: content related to: Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions

  1. 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

  2. Re-examining the Mechanisms of Competing Pericyclic Reactions of 1,3,7-Octatriene

    Chemistry - A European Journal

    Volume 18, Issue 35, August 27, 2012, Pages: 11029–11035, Osvaldo Gutierrez, Jason G. Harrison, Ryan P. Pemberton and Prof. Dean J. Tantillo

    Article first published online : 26 JUL 2012, DOI: 10.1002/chem.201201193

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

    International Journal of Quantum Chemistry

    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

  4. Third-Order Nonlinear Optical Properties of One-Dimensional Open-Shell Molecular Aggregates Composed of Phenalenyl Radicals

    Chemistry - A European Journal

    Volume 20, Issue 35, August 25, 2014, Pages: 11129–11136, Kyohei Yoneda, Prof. Dr. Masayoshi Nakano, Kotaro Fukuda, Hiroshi Matsui, Shota Takamuku, Yuta Hirosaki, Prof. Dr. Takashi Kubo, Dr. Kenji Kamada and Prof. Dr. Benoît Champagne

    Article first published online : 23 JUL 2014, DOI: 10.1002/chem.201402197

  5. 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

  6. Kinetics and structural aspects of the cisplatin interactions with guanine: A quantum mechanical description

    International Journal of Quantum Chemistry

    Volume 106, Issue 9, 2006, Pages: 2129–2144, Luiz Antônio S. Costa, Trevor W. Hambley, Willian R. Rocha, Wagner B. De Almeida and Hélio F. Dos Santos

    Article first published online : 13 MAR 2006, DOI: 10.1002/qua.20979

  7. Acquisition and excretion of Bartonella quintana by the cat flea, Ctenocephalides felis felis

    Molecular Ecology

    Volume 23, Issue 5, March 2014, Pages: 1204–1212, Tahar Kernif, Hamza Leulmi, Cristina Socolovschi, Jean-Michel Berenger, Hubert Lepidi, Idir Bitam, Jean-Marc Rolain, Didier Raoult and Philippe Parola

    Article first published online : 20 FEB 2014, DOI: 10.1111/mec.12663

  8. Ab initio chemical kinetics for the unimolecular decomposition of Si2H5 radical and related reverse bimolecular reactions

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 278–288, Shang-Ying Wu, Yun-Min Lee, Jong-Shinn Wu and Ming-Chang Lin

    Article first published online : 7 OCT 2013, DOI: 10.1002/qua.24557

  9. Density functional theory and ab initio study on the reaction mechanisms of the homogeneous, unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phase

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3729–3738, Jose R. Mora, Jesus Lezama, Neydher Berroteran, Tania Cordova and Gabriel Chuchani

    Article first published online : 24 MAY 2012, DOI: 10.1002/qua.24175

  10. Quantum chemistry aspects of the solvent effects on the ene reaction of 1-Phenyl-1,3,4-triazolin-2,5-dione and 2-methyl-2-butene

    International Journal of Quantum Chemistry

    Volume 114, Issue 10, 15 May 2014, Pages: 666–674, Mohammad Izadyar and Mohammad Khavani

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24652

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    Ustilago maydis natural antisense transcript expression alters mRNA stability and pathogenesis

    Molecular Microbiology

    Volume 89, Issue 1, July 2013, Pages: 29–51, Michael E. Donaldson and Barry J. Saville

    Article first published online : 30 MAY 2013, DOI: 10.1111/mmi.12254

  12. Ab initio calculation of the electronic structure of the strontium hydride ion (SrH+)

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 172–186, Héla Habli, Leila Mejrissi, Noureddine Issaoui, Saud Jamil Yaghmour, Brahim Oujia and Florent Xavier Gadéa

    Article first published online : 13 NOV 2014, DOI: 10.1002/qua.24813

  13. Evidence for Multicenter Bonding in Dianionic Tetracyanoethylene Dimers by Raman Spectroscopy

    Angewandte Chemie

    Volume 125, Issue 25, June 17, 2013, Pages: 6549–6553, Prof. Juan Casado, Paula Mayorga Burrezo, Prof. Francisco J. Ramírez, Prof. Juan T. López Navarrete, Dr. Saul H. Lapidus, Prof. Peter W. Stephens, Hoa-Lan Vo, Prof. Joel S. Miller, Prof. Fernando Mota and Prof. Juan J. Novoa

    Article first published online : 16 APR 2013, DOI: 10.1002/ange.201207813

  14. Evidence for Multicenter Bonding in Dianionic Tetracyanoethylene Dimers by Raman Spectroscopy

    Angewandte Chemie International Edition

    Volume 52, Issue 25, June 17, 2013, Pages: 6421–6425, Prof. Juan Casado, Paula Mayorga Burrezo, Prof. Francisco J. Ramírez, Prof. Juan T. López Navarrete, Dr. Saul H. Lapidus, Prof. Peter W. Stephens, Hoa-Lan Vo, Prof. Joel S. Miller, Prof. Fernando Mota and Prof. Juan J. Novoa

    Article first published online : 16 APR 2013, DOI: 10.1002/anie.201207813

  15. Virulence of the maize smut Ustilago maydis is shaped by organ-specific effectors

    Molecular Plant Pathology

    Volume 15, Issue 8, October 2014, Pages: 780–789, Lena Schilling, Alexandra Matei, Amey Redkar, Virginia Walbot and Gunther Doehlemann

    Article first published online : 15 APR 2014, DOI: 10.1111/mpp.12133

  16. Application of Löwdin's canonical orthogonalization method to the Slater-type orbital configuration-interaction basis set

    International Journal of Quantum Chemistry

    Li Guang Jiao and Yew Kam Ho

    Article first published online : 24 JAN 2015, DOI: 10.1002/qua.24867

  17. Determination of deferiprone in urine and serum using a terbium-sensitized luminescence method

    Luminescence

    Volume 27, Issue 4, July/August 2012, Pages: 268–273, Jamshid L. Manzoori, Mohammad Amjadi, Jafar Soleymani, Elnaz Tamizi, Azim Rezamand and Abolghasem Jouyban

    Article first published online : 18 AUG 2011, DOI: 10.1002/bio.1344

  18. One-electron redox properties of DNA nucleobases and common tautomers

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1678–1684, Kristen Lewis, Kari Copeland and Glake Hill

    Article first published online : 18 AUG 2014, DOI: 10.1002/qua.24745

  19. Substituent effects on cooperativity between lithium bonds

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 295–301, Mehdi D. Esrafili, Parvin Esmailpour, Fariba Mohammadian-Sabet and Mohammad Solimannejad

    Article first published online : 9 OCT 2013, DOI: 10.1002/qua.24560

  20. Ab initio investigation of ground-state properties of group-12 fluorides

    International Journal of Quantum Chemistry

    Volume 114, Issue 14, 15 July 2014, Pages: 943–951, Susan Torabi, Lukas Hammerschmidt, Elena Voloshina and Beate Paulus

    Article first published online : 30 APR 2014, DOI: 10.1002/qua.24695