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There are 2203341 results for: content related to: Cover Image, Volume 113, Issue 24

  1. Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2611–2620, Marta Gałyńska and Petter Persson

    Version of Record online : 31 JUL 2013, DOI: 10.1002/qua.24522

  2. 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

    Version of Record 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

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

  4. 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

    Version of Record online : 19 NOV 2013, DOI: 10.1002/qua.24572

  5. 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

    Version of Record online : 2 JUL 2013, DOI: 10.1002/qua.24503

  6. 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

    Version of Record online : 1 AUG 2013, DOI: 10.1002/qua.24525

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

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    Cover Image, Volume 113, Issue 16

    International Journal of Quantum Chemistry

    Volume 113, Issue 16, 15 August 13, Pages: i–ii,

    Version of Record online : 1 JUL 2013, DOI: 10.1002/qua.24507

  9. 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

    Version of Record online : 19 SEP 2013, DOI: 10.1002/qua.24547

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    Cover Image, Volume 34, Issue 30

    Journal of Computational Chemistry

    Volume 34, Issue 30, 15 November 2013, Pages: i–ii,

    Version of Record online : 10 OCT 2013, DOI: 10.1002/jcc.23467

  11. 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

    Version of Record online : 22 JUL 2013, DOI: 10.1002/qua.24518

  12. 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

    Version of Record online : 16 SEP 2013, DOI: 10.1002/qua.24542

  13. On-site correlation of p-electron in d10 semiconductor zinc oxide

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 468–472, Xiao-Yan Deng, Guang-Hua Liu, Xi-Ping Jing and Guang-Shan Tian

    Version of Record online : 23 DEC 2013, DOI: 10.1002/qua.24593

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    Cover Image, Volume 51, Issue 22

    Journal of Polymer Science Part A: Polymer Chemistry

    Volume 51, Issue 22, 15 November 2013, Pages: i–ii,

    Version of Record online : 9 OCT 2013, DOI: 10.1002/pola.26965

  15. Hydration structure of Na+, K+, F, and Cl in ambient and supercritical water: A quantum mechanics/molecular mechanics study

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1006–1011, Haibo Ma

    Version of Record online : 20 DEC 2013, DOI: 10.1002/qua.24597

  16. You have full text access to this OnlineOpen article
    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

    Version of Record 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

    Version of Record online : 15 NOV 2013, DOI: 10.1002/qua.24579

  18. You have full text access to this OnlineOpen article
    Why do molecules echo atomic periodicity?

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2078–2089, Ray Hefferlin, Jonathan Sackett and Jeremy Tatum

    Version of Record online : 30 MAY 2013, DOI: 10.1002/qua.24469

  19. Electronic and magnetic properties of iron adsorption on graphene with double hexagonal geometry

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 463–467, Sufyan Naji, Adil Belhaj, Hicham Labrim, Mohamed Bhihi, Abdelilah Benyoussef and Abdallah El Kenz

    Version of Record online : 3 DEC 2013, DOI: 10.1002/qua.24592

  20. A structural and vibrational investigation on the antiviral deoxyribonucleoside thymidine agent in gas and aqueous solution phases

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 209–221, Maria Belén Márquez and Silvia Antonia Brandán

    Version of Record online : 19 SEP 2013, DOI: 10.1002/qua.24545