International Journal of Quantum Chemistry

Cover image for Vol. 111 Issue 15

December 2011

Volume 111, Issue 15

Pages 3993–4505

  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. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
    1. The reaction mechanism of the gas-phase thermal decomposition kinetics of neopentyl halides: A DFT study (pages 4011–4019)

      José R. Mora, Edgar Márquez, Jesus Lezama, Tania Córdova and Gabriel Chuchani

      Version of Record online: 13 JAN 2011 | DOI: 10.1002/qua.22899

    2. OPAL: A multiscale multicenter simulation package based on MPI-2 protocol (pages 4020–4029)

      Chao Cao, Yun-wen Chen, Yuning Wu, Erik Deumens and Hai-Ping Cheng

      Version of Record online: 23 NOV 2010 | DOI: 10.1002/qua.22916

    3. Sigma, pi, and delta wavefunction forms for the hydrogen molecule (pages 4106–4112)

      Sumita Datta, S. A. Alexander and R. L. Coldwell

      Version of Record online: 7 DEC 2010 | DOI: 10.1002/qua.22959

    4. The Kernel energy method: Application to graphene and extended aromatics (pages 4150–4157)

      Lulu Huang, Hugo J. Bohorquez, Chérif F. Matta and Lou Massa

      Version of Record online: 11 JAN 2011 | DOI: 10.1002/qua.22975

    5. Natural molecular shells as open subsystems of small molecules (pages 4158–4173)

      Alex D. Gottlieb, John D. Head and Dennis Perusse

      Version of Record online: 19 JAN 2011 | DOI: 10.1002/qua.22980

  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. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
    1. Theoretical studies on the transport property of oligosilane with p-n junction (pages 4214–4223)

      Gui-Ling Zhang, Hong-Liang Yuan, Hui Zhang, Yan Shang and Miao Sun

      Version of Record online: 1 FEB 2011 | DOI: 10.1002/qua.22723

    2. Absorption spectra of azobenzenes simulated with time-dependent density functional theory (pages 4224–4240)

      Denis Jacquemin, Julien Preat, Eric A. Perpète, Daniel P. Vercauteren, Jean-Marie André, Ilaria Ciofini and Carlo Adamo

      Version of Record online: 4 JAN 2011 | DOI: 10.1002/qua.22910

    3. Correlated n1,3S states for coulomb three-body systems (pages 4255–4265)

      L. U. Ancarani, K. V. Rodriguez and G. Gasaneo

      Version of Record online: 18 JAN 2011 | DOI: 10.1002/qua.22938

    4. Addition of sulfur radicals to fullerenes (pages 4266–4275)

      Pablo A. Denis and Federico Iribarne

      Version of Record online: 7 DEC 2010 | DOI: 10.1002/qua.22940

    5. A first-principles study of diatomic NiAl: Ground state, structure, and spectroscopic constants (pages 4303–4308)

      Thomas R. Cundari, Smitha S. Janardan, Olayinka Olatunji-Ojo and Brent R. Wilson

      Version of Record online: 13 JAN 2011 | DOI: 10.1002/qua.22962

    6. Quantum bifurcation in a coulombic-like potential (pages 4330–4351)

      Ciann-Dong Yang and Hung-Jen Weng

      Version of Record online: 13 JAN 2011 | DOI: 10.1002/qua.22969

    7. Theoretical study on low-lying states of HAlO+ and HOAl+ cations (pages 4373–4377)

      Wen-Zuo Li, Fang Geng, Yu-Wei Pei, Jian-Bo Cheng, Qing-Zhong Li and Bao-An Gong

      Version of Record online: 1 FEB 2011 | DOI: 10.1002/qua.22982

    8. Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane (pages 4389–4399)

      F. J. Melendez, C. Muñoz-Caro, A. Niño, J. Sandoval-Lira and A. Rangel-Huerta

      Version of Record online: 10 FEB 2011 | DOI: 10.1002/qua.22987

    9. Stereo-dynamics of the F + HCl [RIGHTWARDS ARROW] HF + Cl reaction (pages 4400–4409)

      Shuhui Yin, Mingxing Guo, Lei Li, Yinghui Zhang and Xiangping Li

      Version of Record online: 4 APR 2011 | DOI: 10.1002/qua.22988

    10. Computational study toward understanding the photodissociation mechanism of sarin (pages 4410–4417)

      Cai-Xia Xu, Guo-Min Zuo, Zhen-Xing Cheng and Juan Han

      Version of Record online: 25 JAN 2011 | DOI: 10.1002/qua.22990

    11. Direct MP2 molecular dynamics studies of H atom reaction with CD4 and CH4 (pages 4433–4442)

      Peng Lu, Xiao-Yu Kuang, Hui-Fang Li and Huai-Qian Wang

      Version of Record online: 1 FEB 2011 | DOI: 10.1002/qua.22997

  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. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
  4. Regular Submission - Properties, dynamics and elect 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. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
  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. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    5. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
  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. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    5. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
  7. Letters to the Editor

    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. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
  8. Book Reviews

    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. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
    1. Book Review (pages 4501–4503)

      Eugene S. Kryachko

      Version of Record online: 4 APR 2011 | DOI: 10.1002/qua.23004

  9. Erratum

    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. Regular Submission - Properties, dynamics and elect structure of condensed systems and clusters
    6. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    7. Theoretical Biochemistry and Biophysics
    8. Letters to the Editor
    9. Book Reviews
    10. Erratum
    1. You have free access to this content
    2. You have free access to this content
      Erratum: The role of the frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques (page 4505)

      Felipe A. La Porta, Regis T. Santiago, Teodorico C. Ramalho, Matheus P. Freitas and Elaine F. F. Da Cunha

      Version of Record online: 8 DEC 2010 | DOI: 10.1002/qua.22985

      This article corrects:

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