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There are 8273679 results for: content related to: Cover Image, Volume 113, Issue 16

  1. 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

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

  2. You have free access to this content
    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

  3. 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

  4. You have free access to this content
    Dioxygen spectra and bioactivation

    International Journal of Quantum Chemistry

    Volume 113, Issue 14, 15 July 2013, Pages: 1847–1867, Boris F. Minaev, N. Arul Murugan and Hans Ågren

    Version of Record online : 25 JAN 2013, DOI: 10.1002/qua.24390

  5. H2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation

    International Journal of Quantum Chemistry

    Volume 113, Issue 16, 15 August 13, Pages: 1992–2001, Qian-Lin Tang

    Version of Record online : 5 MAR 2013, DOI: 10.1002/qua.24428

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    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2019–2039, Adèle D. Laurent and Denis Jacquemin

    Version of Record online : 9 APR 2013, DOI: 10.1002/qua.24438

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    Kinetic-energy-density dependent semilocal exchange-correlation functionals

    International Journal of Quantum Chemistry

    Volume 116, Issue 22, November 15, 2016, Pages: 1641–1694, Fabio Della Sala, Eduardo Fabiano and Lucian A. Constantin

    Version of Record online : 1 SEP 2016, DOI: 10.1002/qua.25224

  8. Reactivity of molecular oxygen with aluminum clusters: Density functional and Ab Initio molecular dynamics simulation study

    International Journal of Quantum Chemistry

    Volume 116, Issue 7, April 5, 2016, Pages: 547–554, Selvarengan Paranthaman, Jiwon Moon, Kiryong Hong, Jeongho Kim, Dong Eon Kim, Joonghan Kim and Tae Kyu Kim

    Version of Record online : 20 JAN 2016, DOI: 10.1002/qua.25080

  9. Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

    International Journal of Quantum Chemistry

    Volume 115, Issue 24, December 15, 2015, Pages: 1718–1725, John J. Determan, Salvador Moncho, Edward N. Brothers and Benjamin G. Janesko

    Version of Record online : 27 AUG 2015, DOI: 10.1002/qua.24998

  10. You have free access to this content
    Cover Image, Volume 114, Issue 13

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: i–ii,

    Version of Record online : 16 MAY 2014, DOI: 10.1002/qua.24701

  11. Spherical confinement of coulombic systems inside an impenetrable box: H atom and the Hulthén potential

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 937–947, Amlan K. Roy

    Version of Record online : 10 MAY 2015, DOI: 10.1002/qua.24929

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    Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H2/HD reaction

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 689–699, Zhigang Sun and Dong H. Zhang

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24895

  13. Theoretical study of atoms by the electronic kinetic energy density and stress tensor density

    International Journal of Quantum Chemistry

    Volume 116, Issue 7, April 5, 2016, Pages: 504–514, Hiroo Nozaki, Kazuhide Ichikawa and Akitomo Tachibana

    Version of Record online : 8 JAN 2016, DOI: 10.1002/qua.25073

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

  15. You have free access to this content
    Cover Image, Volume 114, Issue 9

    International Journal of Quantum Chemistry

    Volume 114, Issue 9, 5 May 2014, Pages: i–ii,

    Version of Record online : 19 MAR 2014, DOI: 10.1002/qua.24671

  16. A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1019–1029, Hristina R. Zhekova, Michael Seth and Tom Ziegler

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24624

  17. Ab initio spectroscopic study for the NaRb molecule in ground and excited states

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 731–747, Maha Chaieb, Héla Habli, Leila Mejrissi, Brahim Oujia and Florent Xavier Gadéa

    Version of Record online : 13 MAR 2014, DOI: 10.1002/qua.24664

  18. 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

  19. Exploration on the structure, stability, and isomerization of planar CnB5 (n = 1−7) clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2514–2522, Cheng Wang, Wenwen Cui, Jingling Shao, Xiaolei Zhu and Xiaohua Lu

    Version of Record online : 11 JUN 2013, DOI: 10.1002/qua.24491

  20. Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2163–2171, Mihai V. Putz and Pratim K. Chattaraj

    Version of Record online : 4 JUN 2013, DOI: 10.1002/qua.24473