International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

2007

Volume 107, Issue 5

Pages 1029–1284

  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. Theoretical and Computational Developments
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Notice
    1. Integral equations and complex resonance energies for analytical potentials (pages 1029–1039)

      V. Kapshai, Tatjana Alferova and Nils Elander

      Article first published online: 15 NOV 2006 | DOI: 10.1002/qua.21229

    2. Soft Coulomb hole method applied to molecules (pages 1046–1059)

      J. Ortega-Castro, L. Alfonso-Méndez, P. Otto and A. Hernández-Laguna

      Article first published online: 20 NOV 2006 | DOI: 10.1002/qua.21244

    3. Some continuous geometry transitions and the consequences for a transition-metal atom (pages 1073–1084)

      Michael Springborg and Kaspar Hegetschweiler

      Article first published online: 15 NOV 2006 | DOI: 10.1002/qua.21250

  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. Theoretical and Computational Developments
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Notice
    1. Ab initio study on the reaction mechanism of ozone with bromine atom (pages 1085–1091)

      Dan Bing, Yongfang Zhao, Fengyou Hao, Xinying Li, Fengli Liu, Guohua Zhang and Pingxia Zhang

      Article first published online: 15 NOV 2006 | DOI: 10.1002/qua.21249

    2. Intramolecular hydrogen bond in the hydroxycyclohexadienyl peroxy radicals (pages 1092–1098)

      Mingqiang Huang, Zhenya Wang, Yong Yang, Liqing Hao, Wenwu Zhao, Xiaoming Gao, Li Fang and Weijun Zhang

      Article first published online: 8 NOV 2006 | DOI: 10.1002/qua.21209

    3. Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles (pages 1099–1114)

      V. K. Rastogi, M. A. Palafox, Surabhi Singhal, S. P. Ojha and W. Kiefer

      Article first published online: 8 NOV 2006 | DOI: 10.1002/qua.21210

    4. Electron affinities, gas phase acidities, and potential energy curves: Benzene (pages 1115–1125)

      A. F. Jalbout, B. Trzaskowski, E. C. M. Chen, E. S. Chen and Ludwik Adamowicz

      Article first published online: 2 NOV 2006 | DOI: 10.1002/qua.21237

  3. Theoretical and Computational Developments

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Theoretical and Computational Developments
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Notice
  4. 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. Theoretical and Computational Developments
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Notice
    1. Convergence of the partial wave expansion of the He ground state (pages 1150–1161)

      M. W. J. Bromley and J. Mitroy

      Article first published online: 26 OCT 2006 | DOI: 10.1002/qua.21231

    2. Pocket and antipocket conformations for the CH4@C84 endohedral fullerene (pages 1162–1169)

      Abdul Rehaman, Laura Gagliardi and Pekka Pyykkö

      Article first published online: 27 OCT 2006 | DOI: 10.1002/qua.21230

    3. Theoretical study of the Si2NO potential energy surface (pages 1181–1193)

      Guang-Tao Yu, Xu-Ri Huang, Yi-Hong Ding, Wei Chen and Chia-Chung Sun

      Article first published online: 26 OCT 2006 | DOI: 10.1002/qua.21232

  5. 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. Theoretical and Computational Developments
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Notice
  6. Theoretical Biochemistry and Biophysics

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Theoretical and Computational Developments
    5. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Notice
    1. Reactivation pathway of the hydrogenase H-cluster: Density functional theory study (pages 1248–1252)

      Stefan Motiu, Daniela Dogaru and Valentin Gogonea

      Article first published online: 27 OCT 2006 | DOI: 10.1002/qua.21236

    2. Density functional theory study of the interaction between formamide and uracil (pages 1253–1260)

      Chunsheng Duan, Qunyan Wu, Hongkun Ma, Xinming Zhou and Zhengyu Zhou

      Article first published online: 20 NOV 2006 | DOI: 10.1002/qua.21254

  7. Notice

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