International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: 34th Congress of Latin Expression Theoretical Chemists—2008 CHITEL

5 March 2010

Volume 110, Issue 3

Pages 487–786

Issue edited by: Nino Russo, Vincenzo Aquilanti

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    2. Theoretical study of nonlinear optical properties of oxocarbon derivatives (pages 489–497)

      G. M. A. Junqueira, M. S. Faria, A. M. Da Silva Jr. and H. F. Dos Santos

      Article first published online: 29 OCT 2009 | DOI: 10.1002/qua.22088

    3. Electronic spectrum of 2-pyridone+: Ab initio and time-dependent density functional calculations (pages 498–504)

      D. Hammoutène, M. Hochlaf, I. Ciofini and C. Adamo

      Article first published online: 15 JUN 2009 | DOI: 10.1002/qua.22038

    4. A theoretical study of the rotational structure of the ϵ(0,0) band of NO (pages 505–512)

      A. M. Velasco, C. Lavín, I. Martin, M. V. Vega, J. Pitarch-Ruiz and J. Sánchez-Marín

      Article first published online: 15 JUN 2009 | DOI: 10.1002/qua.22121

    5. Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds (pages 513–523)

      Élise Dumont, Pierre-François Loos, Adèle D. Laurent and Xavier Assfeld

      Article first published online: 16 JUN 2009 | DOI: 10.1002/qua.22072

    6. On the nature of copper–hydrogen bonding: AIM and NBO analysis of CuHn (1 ≤ n ≤ 6) complexes (pages 524–531)

      Emilbus A. Uribe, Martha C. Daza, José L. Villaveces and Silvia A. Delgado

      Article first published online: 29 JUN 2009 | DOI: 10.1002/qua.22164

    7. NMR spin–spin coupling constants and hyperconjugative interactions (pages 532–539)

      R. H. Contreras, R. Suardíaz, C. Pérez, R. Crespo-Otero, J. San Fabián and J. M. García de la Vega

      Article first published online: 29 JUN 2009 | DOI: 10.1002/qua.22136

    8. Influence of oxygen vibrational excitation on HS + O2 reactive collisions (pages 549–557)

      Juan de Dios Garrido, Marco Antonio Chaer Nascimento and Maikel Yusat Ballester

      Article first published online: 23 JUN 2009 | DOI: 10.1002/qua.22135

    9. CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster (pages 558–562)

      Giampaolo Barone, Dario Duca, Francesco Ferrante and Gianfranco La Manna

      Article first published online: 15 JUN 2009 | DOI: 10.1002/qua.22119

    10. Cluster nature of the solvent features of single-wall carbon nanohorns (pages 563–570)

      Francisco Torrens and Gloria Castellano

      Article first published online: 15 JUN 2009 | DOI: 10.1002/qua.22054

    11. Multiple minima hypersurfaces studies of aluminosilicate hydration (pages 586–594)

      Yoana Pérez-Badell and Luis A. Montero

      Article first published online: 18 AUG 2009 | DOI: 10.1002/qua.22292

    12. Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution (pages 624–636)

      Roberto Improta, Alessandro Lami, Vincenzo Barone and Fabrizio Santoro

      Article first published online: 27 AUG 2009 | DOI: 10.1002/qua.22180

    13. Computational study of the molecular mechanisms of caffeine action: Caffeine complexes with adenosine receptors (pages 681–688)

      V. I. Poltev, E. Rodríguez, T. I. Grokhlina, A. Deriabina and E. Gonzalez

      Article first published online: 15 JUN 2009 | DOI: 10.1002/qua.22106

    14. Selectivity in radical alkylation of substituted pyrroles (pages 697–705)

      Cristina Iuga, Simón Olguín Uribe, Luis D. Miranda and Annik Vivier-Bunge

      Article first published online: 30 JUL 2009 | DOI: 10.1002/qua.22178

    15. Three approximations to the nonlocal and energy-dependent correlation potential in electron propagator theory (pages 706–715)

      R. Flores-Moreno, J. Melin, O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz

      Article first published online: 29 JUN 2009 | DOI: 10.1002/qua.22131

    16. Whittaker–Hill equation, Ince polynomials, and molecular torsional modes (pages 716–730)

      Luiz F. Roncaratti and Vincenzo Aquilanti

      Article first published online: 26 AUG 2009 | DOI: 10.1002/qua.22255

    17. Exact computation and asymptotic approximations of 6j symbols: Illustration of their semiclassical limits (pages 731–742)

      Mirco Ragni, Ana Carla Peixoto Bitencourt, Cristiane Da S. Ferreira, Vincenzo Aquilanti, Roger W. Anderson and Robert G. Littlejohn

      Article first published online: 23 JUN 2009 | DOI: 10.1002/qua.22117

    18. Methodologies to analyze surface bonding properties using parametric and density functional methods (pages 743–754)

      Fernando Ruette, Morella Sánchez, Olga Castellano and Humberto Soscún

      Article first published online: 23 JUN 2009 | DOI: 10.1002/qua.22183

    19. Range and strength of intermolecular forces for van der Waals complexes of the type H2Xn-Rg, with X = O, S and n = 1,2 (pages 777–786)

      Patrícia R. P. Barreto, F. Palazzetti, G. Grossi, A. Lombardi, G. S. Maciel and A. F. A. Vilela

      Article first published online: 23 JUN 2009 | DOI: 10.1002/qua.22127

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