International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Proceedings of the V. A. Fock Meeting on Quantum and Computational Chemistry

2006

Volume 106, Issue 10

Pages 2171–2304

Issue edited by: Andrei Tchougréeff

    1. Introduction (pages 2171–2172)

      Andrei L. Tchougréeff

      Version of Record online: 17 APR 2006 | DOI: 10.1002/qua.21070

    2. DFT study of a single F center in cubic SrTiO3 perovskite (pages 2173–2183)

      R. A. Evarestov, E. A. Kotomin and Yu. F. Zhukovskii

      Version of Record online: 2 NOV 2005 | DOI: 10.1002/qua.20855

    3. Modeling dioxygen binding to the non-heme iron-containing enzymes (pages 2184–2190)

      A. V. Nemukhin, B. L. Grigorenko, I. A. Topol and S. K. Burt

      Version of Record online: 5 JAN 2006 | DOI: 10.1002/qua.20910

    4. Ab initio calculations and analysis of chemical bonding in SrTiO3 and SrZrO3 cubic crystals (pages 2191–2200)

      R. A. Evarestov, I. I. Tupitsyn, A. V. Bandura and V. E. Alexandrov

      Version of Record online: 17 NOV 2005 | DOI: 10.1002/qua.20869

    5. Energy levels of the hydrogen atom in a cylindrical cavity (pages 2201–2207)

      P. V. Yurenev, A. V. Scherbinin and V. I. Pupyshev

      Version of Record online: 4 NOV 2005 | DOI: 10.1002/qua.20867

    6. Implementation of the replica-exchange molecular dynamics method for rigid bodies (pages 2208–2213)

      A. A. Moskovsky, V. V. Vanovschi, S. S. Konyukhov and A. V. Nemukhin

      Version of Record online: 17 JAN 2006 | DOI: 10.1002/qua.20940

    7. Excited electronic states and relative stabilities of C80 isomers (pages 2222–2228)

      Zdeněk Slanina, Shyi-Long Lee, Filip Uhlík, Ludwik Adamowicz and Shigeru Nagase

      Version of Record online: 10 JAN 2006 | DOI: 10.1002/qua.20912

    8. 1,7-Cyclization of 1-diazo-2,4-pentadiene and its heteroanalogues: DFT study (pages 2229–2235)

      Julia O. Subbotina, V. A. Bakulev, R. Herges and W. M. F. Fabian

      Version of Record online: 6 FEB 2006 | DOI: 10.1002/qua.20947

    9. Ab initio and DFT study of Y3+ hydration (pages 2236–2244)

      Vladimir Y. Buzko, Igor V. Sukhno, Margarita B. Buzko and Julia O. Subbotina

      Version of Record online: 5 JAN 2006 | DOI: 10.1002/qua.20930

    10. Energy spectrum and thermodynamics of anisotropic spin-1/2 two-leg ladder (pages 2254–2261)

      V. O. Cheranovskii, A. A. Chovpan, E. V. Ezerskaya and I. Özkan

      Version of Record online: 27 MAR 2006 | DOI: 10.1002/qua.20998

    11. MNDO parameterized hybrid SLG/SCF method as used for molecular modeling of Zn(II) complexes (pages 2268–2280)

      M. B. Darkhovskii, A. M. Tokmachev and A. L. Tchougréeff

      Version of Record online: 6 FEB 2006 | DOI: 10.1002/qua.20956

    12. FTIR study of the CO adsorption over Pt/MFI catalysts: Ab initio interpretation (pages 2281–2289)

      N. S. Nesterenko, A. V. Avdey and A. Yu Ermilov

      Version of Record online: 22 MAR 2006 | DOI: 10.1002/qua.20997

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