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There are 39121 results for: content related to: Inside Cover, Volume 113, Issue 16

  1. Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 57–65, Elizabeth C. Beret, Merel M. van Wijk and Luca M. Ghiringhelli

    Article first published online : 2 JUL 2013, DOI: 10.1002/qua.24503

  2. A comparison of attack angle dependence of exchange channel of reaction H + HS (v = 0, 1; j = 0) on 3A″ and 3A′ surfaces

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2629–2633, Wenliang Li, Hongsheng Zhai, Yan Feng and JuanJuan Zhao

    Article first published online : 1 AUG 2013, DOI: 10.1002/qua.24525

  3. Computational estimates of thermochemistry and pKa values of cyclopropenyl imine superbases

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 392–399, Gökçen A. Çiftcioğlu and Carl Trindle

    Article first published online : 5 NOV 2013, DOI: 10.1002/qua.24576

  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. Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2546–2553, Xiaohui Yu, Tingjun Hou, Youyong Li, Xuhui Sun and Shuit-Tong Lee

    Article first published online : 28 JUN 2013, DOI: 10.1002/qua.24502

  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

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    Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 1–7, Gloria Tabacchi, Ettore Fois, Davide Barreca and Alberto Gasparotto

    Article first published online : 2 JUL 2013, DOI: 10.1002/qua.24505

  8. Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2580–2588, Sergey V. Bondarchuk, Boris F. Minaev and Alexander Yu. Fesak

    Article first published online : 4 JUL 2013, DOI: 10.1002/qua.24509

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    LOWDIN: The any particle molecular orbital code

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 50–56, Roberto Flores-Moreno, Edwin Posada, Félix Moncada, Jonathan Romero, Jorge Charry, Manuel Díaz-Tinoco, Sergio A. González, Néstor F. Aguirre and Andrés Reyes

    Article first published online : 1 JUL 2013, DOI: 10.1002/qua.24500

  10. Information-theoretical analysis for the SN2 exchange reaction CH3Cl + F

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2589–2599, Moyocoyani Molina-Espíritu, Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín, Cristina Iuga and Jesús S. Dehesa

    Article first published online : 17 JUL 2013, DOI: 10.1002/qua.24510

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Article first published online : 26 JUL 2013, DOI: 10.1002/qua.24521

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    Quantum mechanical approaches to structurally informed design

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 305–313, José S. Duca and Jason B. Cross

    Article first published online : 7 OCT 2013, DOI: 10.1002/qua.24561

  13. Backbiting and β-scission reactions in free-radical polymerization of methyl acrylate

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 345–360, Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush and Andrew M. Rappe

    Article first published online : 19 NOV 2013, DOI: 10.1002/qua.24572

  14. Thermodynamic and kinetic study of ibuprofen with hydroxyl radical: A density functional theory approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 74–83, Ruiyang Xiao, Matthew Noerpel, Hoi Ling Luk, Zongsu Wei and Richard Spinney

    Article first published online : 22 JUL 2013, DOI: 10.1002/qua.24518

  15. 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

  16. Theoretical investigations on the superhalogen properties and interaction of PdOn (n = 1–5) species

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 328–332, Ambrish Kumar Srivastava and Neeraj Misra

    Article first published online : 10 OCT 2013, DOI: 10.1002/qua.24564

  17. Interaction energies between metal ions (Zn2+ and Cd2+) and biologically relevant ligands

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2554–2562, Emma Ahlstrand, Daniel Spångberg, Kersti Hermansson and Ran Friedman

    Article first published online : 23 JUL 2013, DOI: 10.1002/qua.24506

  18. Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 241–248, Alexander B. Rozhenko, Sergiy S. Mykhaylychenko, Nadiya V. Pikun, Yuriy G. Shermolovich and Jerzy Leszczynski

    Article first published online : 8 OCT 2013, DOI: 10.1002/qua.24546

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    Theory and calculation for the electronic coupling in excitation energy transfer

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 102–115, Zhi-Qiang You and Chao-Ping Hsu

    Article first published online : 7 AUG 2013, DOI: 10.1002/qua.24528

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    Atomistic modeling toward high-efficiency carbon capture: A brief survey with a few illustrative examples

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 163–175, Amitesh Maiti

    Article first published online : 15 NOV 2013, DOI: 10.1002/qua.24579