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There are 14700 results for: content related to: Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation

  1. Theoretical study on the electronic structures and optical properties of blue-green and blue phosphorescent iridium(III) complexes with tetraphenylimidodiphosphinate ligand

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 183–191, Xiao-Hong Shang, Yu-Qi Liu, Juan-Juan Su, Godefroid Gahungu, Xiao-Chun Qu and Zhi-Jian Wu

    Article first published online : 6 SEP 2013, DOI: 10.1002/qua.24540

  2. Theoretical investigation of geometry and stability of small lithium-iodide LinI (n = 2–6) clusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 192–208, Milan Z. Milovanović and Stanka V. Jerosimić

    Article first published online : 16 SEP 2013, DOI: 10.1002/qua.24542

  3. Unpaired electrons, spin polarization, and bond orders in radicals from the 2-RDM in orbital spaces: Basic notions and testing calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 696–707, Padeleimon Karafiloglou and Katerina Kyriakidou

    Article first published online : 10 FEB 2014, DOI: 10.1002/qua.24620

  4. Design of high-performance chlorine type dyes for dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 222–232, Yuan-chao Li, Ya-qing Feng, Ya-ting Wang, Chen-cheng Fan, Xiu-jun Liu, Xiang-gao Li and Bao Zhang

    Article first published online : 19 SEP 2013, DOI: 10.1002/qua.24547

  5. Kinetics of CO2 absorption by aqueous 3-(methylamino)propylamine solutions: Experimental results and modeling

    AIChE Journal

    Juliana G. M.-S. Monteiro, Saddam Hussain, Hammad Majeed, Emmanuel O. Mba, Ardi Hartono, Hanna Knuutila and Hallvard F. Svendsen

    Article first published online : 9 JUL 2014, DOI: 10.1002/aic.14546

  6. 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

  7. 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

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

    International Journal of Quantum Chemistry

    Kristen Lewis, Kari Copeland and Glake Hill

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

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    Local response dispersion method: A Density-dependent dispersion correction for density functional theory

    International Journal of Quantum Chemistry

    Yasuhiro Ikabata and Hiromi Nakai

    Article first published online : 12 SEP 2014, DOI: 10.1002/qua.24786

  10. 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

  11. 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

  12. A density functional theory study on lewis acid-catalyzed transesterification of β-oxodithioesters

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 862–868, Xiaokang Guo, Lihui Chen, Yanyan Zhu, Anqi Zhang, Donghui Wei and Mingsheng Tang

    Article first published online : 17 MAR 2014, DOI: 10.1002/qua.24669

  13. A DFT study of reactions of methyldiazonium ion with DNA/RNA nucleosides: Investigating effect of sugar moiety on methylation pattern of bases

    International Journal of Quantum Chemistry

    Kanika Bhattacharjee and Pradeep Kumar Shukla

    Article first published online : 8 JUL 2014, DOI: 10.1002/qua.24733

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    Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 8–13, Matthew D. Krcha and Michael J. Janik

    Article first published online : 1 OCT 2013, DOI: 10.1002/qua.24548

  15. Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H3O2+ Ion

    International Journal of Quantum Chemistry

    Volume 114, Issue 8, 15 April 2014, Pages: 501–507, Carlos M. Silva, Poliana L. Silva and Josefredo R. Pliego

    Article first published online : 9 DEC 2013, DOI: 10.1002/qua.24594

  16. A comparative DFT study on the mechanism of olefin epoxidation catalyzed by substituted binuclear peroxotungstates ([SeO4WO(O2)2MO(O2)2]n (M = TiIV, VV, TaV, MoVI, WVI, TcVII, and ReVII))

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 458–462, Bo Zhu, Zhong Ling Lang, Li Kai Yan, Muhammad Ramzan Saeed Ashraf Janjua and Zhong Min Su

    Article first published online : 3 DEC 2013, DOI: 10.1002/qua.24591

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    Sex-specific control of central nervous system autoimmunity by p38 mitogen-activated protein kinase signaling in myeloid cells

    Annals of Neurology

    Volume 75, Issue 1, January 2014, Pages: 50–66, Dimitry N. Krementsov, Rajkumar Noubade, Julie A. Dragon, Kinya Otsu, Mercedes Rincon and Cory Teuscher

    Article first published online : 12 FEB 2014, DOI: 10.1002/ana.24020

  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

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    Analytic energy derivatives in relativistic quantum chemistry

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1108–1127, Lan Cheng, Stella Stopkowicz and Jürgen Gauss

    Article first published online : 24 FEB 2014, DOI: 10.1002/qua.24636

  20. Nature of Brønsted acid–noble atom contacts: A reevaluation of hydrogen bonding criteria

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 473–480, Dawid Gąszowski and Marek Ilczyszyn

    Article first published online : 30 JAN 2014, DOI: 10.1002/qua.24612