International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

2007

Volume 107, Issue 6

Pages 1285–1541

  1. Theoretical and Computational Developments

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Notice
    1. Novel method for analyzing proteome (pages 1295–1300)

      Bo Liao, Jiawei Luo, Renfa Li and Wen Zhu

      Version of Record online: 18 DEC 2006 | DOI: 10.1002/qua.21287

    2. Interplay of electrostatic and van der Waals forces in coronene dimer (pages 1335–1343)

      O. I. Obolensky, V. V. Semenikhina, A. V. Solov'yov and W. Greiner

      Version of Record online: 28 NOV 2006 | DOI: 10.1002/qua.21253

    3. Exact quantum solutions of general driven time-dependent quantum quadratic system (pages 1355–1366)

      Kaimin Fan, Yujun Zheng, Weiyi Ren and Shiliang Ding

      Version of Record online: 28 NOV 2006 | DOI: 10.1002/qua.21262

    4. Determination of bond dissociation energies using mass spectrometry (pages 1367–1372)

      John Hanna El-Nakat, Noha Ghanem, Paolo Yammine, Gary Willett and Keith Fisher

      Version of Record online: 6 DEC 2006 | DOI: 10.1002/qua.21261

    5. New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors (pages 1382–1389)

      Takeshi Yanai, Robert J. Harrison, Takahito Nakajima, Yasuyuki Ishikawa and Kimihiko Hirao

      Version of Record online: 5 DEC 2006 | DOI: 10.1002/qua.21266

    6. New class of Non-Kekulé radical polymethines: Theoretical study (pages 1396–1404)

      N. Tyutyulkov, N. Drebov, A. Staykov and A. Tadjer

      Version of Record online: 13 DEC 2006 | DOI: 10.1002/qua.21270

    7. Approximate lower bounds of the Weinstein and Temple variety (pages 1405–1414)

      M. G. Marmorino and Ryan W. Bauernfeind

      Version of Record online: 28 NOV 2006 | DOI: 10.1002/qua.21268

    8. Six-coordinate Co2+ with imidazole, NH3, and H2O ligands: Approaching spin crossover (pages 1415–1429)

      Ann M. Schmiedekamp, Anthony Ginnetti, Brian Piccione, Kevin Cannon and M. Dominic Ryan

      Version of Record online: 20 DEC 2006 | DOI: 10.1002/qua.21282

  2. Properties, Dynamics, and Electronic Structure of Atoms and Molecules

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Notice
    1. Double hexagonal chains with maximal energy (pages 1437–1445)

      Haizhen Ren and Fuji Zhang

      Version of Record online: 28 NOV 2006 | DOI: 10.1002/qua.21256

    2. Diffusion Monte Carlo study of correlation in the hydrogen molecule (pages 1459–1467)

      Kenta Hongo, Yoshiyuki Kawazoe and Hiroshi Yasuhara

      Version of Record online: 13 DEC 2006 | DOI: 10.1002/qua.21277

    3. DFT-based QSAR study and molecular design of AHMA derivatives as potent anticancer agents (pages 1468–1478)

      Jincan Chen, Yong Shen, Siyan Liao, Lanmei Chen and Kangcheng Zheng

      Version of Record online: 18 DEC 2006 | DOI: 10.1002/qua.21285

    4. Substituent effects on noncovalent halogen/π interactions: Theoretical study (pages 1479–1486)

      Yun-Xiang Lu, Jian-Wei Zou, Yan-Hua Wang and Qing-Sen Yu

      Version of Record online: 5 DEC 2006 | DOI: 10.1002/qua.21279

    5. DFT studies on the multi-channel reaction of CH3S+NO2 (pages 1495–1501)

      Yi-Zhen Tang, Hao Sun, Ya-Ru Pan, Xiu-Mei Pan and Rong-Shun Wang

      Version of Record online: 27 DEC 2006 | DOI: 10.1002/qua.21291

  3. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Notice
    1. Geometries, vibrational frequencies, and electron affinities of X2Cl (X=C,Si,Ge) clusters (pages 1502–1507)

      Feng-You Hao, Yong-Fang Zhao, Xiao-Gong Jing, Xin-Ying Li and Feng-Li Liu

      Version of Record online: 13 DEC 2006 | DOI: 10.1002/qua.21274

    2. H-doped PbTiO3: Structure and electronic properties (pages 1508–1513)

      Arvids Stashans and Richard Rivera

      Version of Record online: 13 DEC 2006 | DOI: 10.1002/qua.21273

  4. Theoretical Biochemistry and Biophysics

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Notice
    1. Study of the oxidative half-reaction catalyzed by a non-heme ferrous catalytic center by means of structural and computational methodologies (pages 1514–1522)

      Giancarlo Cicero, Chiara Carbonera, Karin Valegård, Janos Hajdu, Inger Andersson and Graziella Ranghino

      Version of Record online: 13 DEC 2006 | DOI: 10.1002/qua.21275

  5. Notice

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    5. Theoretical Biochemistry and Biophysics
    6. Notice
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