International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology

2008

Volume 108, Issue 15

Pages 2745–3046

Issue edited by: Yngve Öhrn, John R. Sabin

    1. Introduction (page 2745)

      N. Y. Öhrn and J. R. Sabin

      Version of Record online: 2 SEP 2008 | DOI: 10.1002/qua.21889

    2. Correlation studies in weakly confining quantum dot potentials (pages 2763–2769)

      Peter Kimani, Preston Jones and Peter Winkler

      Version of Record online: 11 JUL 2008 | DOI: 10.1002/qua.21827

    3. Using distances between α-carbons to predict protein structure (pages 2782–2792)

      Christina R. Crecca and Adrian E. Roitberg

      Version of Record online: 11 JUL 2008 | DOI: 10.1002/qua.21769

    4. Electric quadrupole oscillator strengths of helium (pages 2813–2818)

      S. A. Alexander and R. L. Coldwell

      Version of Record online: 11 JUL 2008 | DOI: 10.1002/qua.21805

    5. Synchronization patterns in spaghetti-like nanoclusters (pages 2870–2880)

      Acep Purqon, Hidemi Nagao and Kiyoshi Nishikawa

      Version of Record online: 4 AUG 2008 | DOI: 10.1002/qua.21844

    6. Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters (pages 2881–2887)

      Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura and K. Yamaguchi

      Version of Record online: 4 AUG 2008 | DOI: 10.1002/qua.21843

    7. DFT study for the heterojunction effect in the precious metal clusters (pages 2888–2895)

      Mitsutaka Okumura, Masahiro Kinoshita, Hirotaka Yabushita, Yasutaka Kitagawa, Takashi Kawakami and Kizashi Yamaguchi

      Version of Record online: 1 AUG 2008 | DOI: 10.1002/qua.21841

    8. Effect of phase-breaking events on electron transport in mesoscopic and nanodevices (pages 2896–2905)

      Thushari Jayasekera, Pavan K. Pillalamarri, J. W. Mintmire and V. Meunier

      Version of Record online: 4 AUG 2008 | DOI: 10.1002/qua.21834

    9. Position-dependent mass Schrödinger equations allowing harmonic oscillator (HO) eigenvalues (pages 2906–2913)

      J. J. Peña, G. Ovando, J. Morales, J. GarcÍa-Ravelo and C. Pacheco-García

      Version of Record online: 25 AUG 2008 | DOI: 10.1002/qua.21879

    10. Carbon-donated hydrogen bonding: Electrostatics, frequency shifts, directionality, and bifurcation (pages 2914–2923)

      Katherine Compaan, Robert Vergenz, Paul Von Rague Schleyer and Isis Arreguin

      Version of Record online: 11 JUL 2008 | DOI: 10.1002/qua.21811

    11. Decomposition mechanisms of dinitrotoluene (pages 2924–2934)

      Genzo Tanaka and Charles Weatherford

      Version of Record online: 6 AUG 2008 | DOI: 10.1002/qua.21849

    12. A DFT study of infrared spectrum of sphingomyelin lipid molecule with calcium cation (pages 2935–2942)

      K. Sugimori, H. Kawabe, H. Nagao and K. Nishikawa

      Version of Record online: 15 AUG 2008 | DOI: 10.1002/qua.21858

    13. First-principles simulations of chiral double-wall carbon nanotubes (pages 2943–2949)

      Thushari Jayasekera, B. A. Landis and J. W. Mintmire

      Version of Record online: 25 AUG 2008 | DOI: 10.1002/qua.21888

    14. Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron-oxo species (pages 2950–2965)

      Mitsuo Shoji, Hiroshi Isobe, Toru Saito, Yasutaka Kitagawa, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi

      Version of Record online: 2 SEP 2008 | DOI: 10.1002/qua.21868

    15. Resonating broken symmetry CI approach for ion-radical systems: Comparison with UHF, hybrid-DFT, and CASSCF-DFT (pages 2966–2977)

      S. Nishihara, S. Yamanaka, T. Ukai, K. Nakata, K. Kusakabe, Y. Yonezawa, H. Nakamura, T. Takada and K. Yamaguchi

      Version of Record online: 10 SEP 2008 | DOI: 10.1002/qua.21891

    16. Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters (pages 2978–2990)

      Miquel Huix-Rotllant, Ajanta Deka, Alexei V. Matveev, Sergey I. Bosko, Lyudmila V. Moskaleva and Notker Rösch

      Version of Record online: 14 AUG 2008 | DOI: 10.1002/qua.21853

    17. Extended Hartree–Fock theory of chemical reactions. VIII. Hydroxylation reactions by P450 (pages 2991–3009)

      Hiroshi Isobe, Satomichi Nishihara, Mitsuo Shoji, Shusuke Yamanaka, Jiro Shimada, Masayuki Hagiwara and Kizashi Yamaguchi

      Version of Record online: 25 AUG 2008 | DOI: 10.1002/qua.21874

    18. Simulations of Xe@C60 collisions with graphitic films (pages 3010–3015)

      Victor V. Albert, John R. Sabin and Frank E. Harris

      Version of Record online: 15 AUG 2008 | DOI: 10.1002/qua.21836

    19. N-bands Hubbard models. IV. Comparisons of electron- or hole-doped quaternary oxypictides LaOMPn superconductors with cuprates (pages 3016–3041)

      K. Yamaguchi, S. Yamanaka, H. Isobe, M. Hagihara, D. Yamaki, M. Nishihara, Y. Kitagawa, T. Kawakami and M. Okumura

      Version of Record online: 6 AUG 2008 | DOI: 10.1002/qua.21840

    20. A new expansion of the leaky aquifer function (pages 3042–3046)

      Didier Pinchon, Philip E. Hoggan and Frank E. Harris

      Version of Record online: 4 AUG 2008 | DOI: 10.1002/qua.21835

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