International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Dedicated to the Memory of John A. Pople


Volume 102, Issue 5

Pages 471–1017

    1. In memory of John A. Pople (1925–2004) (pages 471–472)

      N. Yngve Öhrn and John R. Sabin

      Version of Record online: 10 JAN 2005 | DOI: 10.1002/qua.20445

    2. Does internal water influence electron tunneling in proteins? Example of cytochrome c oxidase (pages 473–479)

      Xuehe Zheng, Dmitry M. Medvedev and Alexei A. Stuchebrukhov

      Version of Record online: 17 NOV 2004 | DOI: 10.1002/qua.20375

    3. Theoretical study of structure of catalytic copper site in nitrite reductase (pages 520–541)

      Niklas Källrot, Kristina Nilsson, Torben Rasmussen and Ulf Ryde

      Version of Record online: 19 NOV 2004 | DOI: 10.1002/qua.20386

    4. A molecular dynamics study on liquid 1-octanol. Part 3. Evaluating octanol/water partition coefficients of novel thrombin inhibitors via free-energy perturbations (pages 542–553)

      César Augusto Fernandes De Oliveira, Cristiano Ruch Werneck Guimarães, Heloisa De Mello, Aurea Echevarria and Ricardo Bicca De Alencastro

      Version of Record online: 27 JAN 2005 | DOI: 10.1002/qua.20485

    5. Pople's Gaussian-3 model chemistry applied to an investigation of (H2O)8 water clusters (pages 565–572)

      Mary Beth Day, Karl N. Kirschner and George C. Shields

      Version of Record online: 19 NOV 2004 | DOI: 10.1002/qua.20371

    6. Bonding of Cr and V in FeAl B2 phase (pages 606–611)

      D. Fuks, A. Strutz and A. Kiv

      Version of Record online: 7 JAN 2005 | DOI: 10.1002/qua.20439

    7. Convergence enhancement in the iterative solution of the second-order contracted Schrödinger equation (pages 620–628)

      D. R. Alcoba, F. J. Casquero, L. M. Tel, E. Pérez-Romero and C. Valdemoro

      Version of Record online: 7 JAN 2005 | DOI: 10.1002/qua.20441

    8. A theoretical study of vibrational properties of neutral and cationic B12 clusters (pages 656–664)

      Kah Chun Lau, Mrinalini Deshpande and Ravindra Pandey

      Version of Record online: 18 JAN 2005 | DOI: 10.1002/qua.20464

    9. Laser control of proton motion in porphyrin derivative (pages 665–672)

      K. Nishikawa, T. Ito, K. Sugimori, Y. Ohta and H. Nagao

      Version of Record online: 7 JAN 2005 | DOI: 10.1002/qua.20443

    10. TDDFT from molecules to solids: The role of long-range interactions (pages 684–701)

      Francesco Sottile, Fabien Bruneval, A. G. Marinopoulos, L. K. Dash, Silvana Botti, Valerio Olevano, Nathalie Vast, Angel Rubio and Lucia Reining

      Version of Record online: 1 FEB 2005 | DOI: 10.1002/qua.20486

    11. Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of π-conjugated oligomers by intermolecular interaction (pages 702–710)

      Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Benoît Champagne, Edith Botek and Kizashi Yamaguchi

      Version of Record online: 17 NOV 2004 | DOI: 10.1002/qua.20378

    12. Ab initio analysis of electron currents in thioalkanes (pages 711–723)

      Jorge M. Seminario and Liuming Yan

      Version of Record online: 23 NOV 2004 | DOI: 10.1002/qua.20384

    13. Model density approach to the Kohn–Sham problem: Efficient extension of the density fitting technique (pages 743–761)

      Uwe Birkenheuer, Aleksei B. Gordienko, Vladimir A. Nasluzov, Monika K. Fuchs-Rohr and Notker Rösch

      Version of Record online: 12 JAN 2005 | DOI: 10.1002/qua.20447

    14. Ground states of BeC and MgC: A comparative multireference Brillouin–Wigner coupled cluster and configuration interaction study (pages 762–774)

      Vasilios I. Teberekidis, Ioannis S. K. Kerkines, Constantinos A. Tsipis, Petr Čársky and Aristides Mavridis

      Version of Record online: 23 NOV 2004 | DOI: 10.1002/qua.20379

    15. Elongation method with cutoff technique for linear SCF scaling (pages 785–794)

      Jacek Korchowiec, Feng Long Gu, Akira Imamura, Bernard Kirtman and Yuriko Aoki

      Version of Record online: 12 JAN 2005 | DOI: 10.1002/qua.20448

    16. Vibrational absorption spectra of CnS (n = 2, 6) and CnS2 (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters (pages 806–819)

      Haiyan Wang, Jan Szczepanski, Andrew Cooke, Philip Brucat and Martin Vala

      Version of Record online: 14 DEC 2004 | DOI: 10.1002/qua.20383

    17. Ethyl anion preferred conformation (pages 829–837)

      Lionel Goodman and Ronald R. Sauers

      Version of Record online: 9 DEC 2004 | DOI: 10.1002/qua.20398

    18. Low-energy (0.1 eV) electron attachment S[BOND]S bond cleavage assisted by Coulomb stabilization (pages 838–846)

      Agnieszka Sawicka, Joanna Berdys-Kochańska, Piotr Skurski and Jack Simons

      Version of Record online: 10 JAN 2005 | DOI: 10.1002/qua.20449

    19. MCD of non-aromatic cyclic π-electron systems. Part 6: Pentalenes and heptalenes (pages 925–939)

      Jörg Fleischhauer, Gerhard Raabe, Kenneth A. Klingensmith, Udo Höweler, Prabir K. Chatterjee, Klaus Hafner, Emanuel Vogel and Josef Michl

      Version of Record online: 12 JAN 2005 | DOI: 10.1002/qua.20453

    20. The Stark effect in atomic Rydberg states through a quantum defect approach (pages 956–960)

      J. M. Menéndez, I. Martín and A. M. Velasco

      Version of Record online: 14 JAN 2005 | DOI: 10.1002/qua.20461

    21. Density functional study of the heme moiety of cytochrome c (pages 1002–1009)

      Anil Kumar, P. C. Mishra, C. S. Verma and V. Renugopalakrishnan

      Version of Record online: 13 JAN 2005 | DOI: 10.1002/qua.20483