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There are 53307 results for: content related to: Inside Cover, Volume 113, Issue 19

  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. Understanding kernel ridge regression: Common behaviors from simple functions to density functionals

    International Journal of Quantum Chemistry

    Kevin Vu, John C. Snyder, Li Li, Matthias Rupp, Brandon F. Chen, Tarek Khelif, Klaus-Robert Müller and Kieron Burke

    Article first published online : 26 MAY 2015, DOI: 10.1002/qua.24939

  3. Some measures for mediating the strengths of halogen bonds with the B–B bond in diborane(4) as an unconventional halogen acceptor

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 128–137, Hongying Zhuo, Hong Yu, Qingzhong Li, Wenzuo Li and Jianbo Cheng

    Article first published online : 16 AUG 2013, DOI: 10.1002/qua.24533

  4. 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

  5. You have free access to this content
    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

  6. 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

  7. 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

  8. You have free access to this content
    P.-O. Löwdin and the International Journal of Quantum Chemistry: A kaleidoscopic agenda for quantum chemistry

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 116–127, Ana Simões and Kostas Gavroglu

    Article first published online : 2 SEP 2013, DOI: 10.1002/qua.24536

  9. 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

  10. 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

  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

    Article first published 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

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

  13. Theoretical study on the reaction of (Z)-CF3CH[DOUBLE BOND]CHCF3 with OH radicals

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 176–182, Li-ling Ai and Jing-yao Liu

    Article first published online : 23 AUG 2013, DOI: 10.1002/qua.24535

  14. 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

  15. 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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    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

  17. Presentation of a new index for estimation of aromaticity in halo- and cyanobenzenes: The role of potential energy in aromaticity

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 154–161, Ali Ebrahimi, Najmeh Mostafavi and Pouya Karimi

    Article first published online : 26 AUG 2013, DOI: 10.1002/qua.24534

  18. Shape and location of multiple charge carriers in linear π-electron systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 416–428, Oleg S. Nychyporenko, Olga P. Melnyk, Olexandr O. Viniychuk, Tetiana M. Pinchuk-Rugal, Volodymyr A. Brusentsov, Elena L. Pavlenko, Oksana P. Dmytrenko, Nikolay P. Kulish and Olexiy D. Kachkovsky

    Article first published online : 23 NOV 2013, DOI: 10.1002/qua.24585

  19. 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

  20. You have free access to this content
    Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1327–1349, António J. C. Varandas

    Article first published online : 21 NOV 2013, DOI: 10.1002/qua.24580