International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 18

Special Issue: VIIIth Congress of the International Society for Theoretical Chemical Physics

September 15, 2014

Volume 114, Issue 18

Pages i–iv, 1157–1235

Issue edited by: Erkki Brändas, Ágnes Szabados, Péter Surján

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Tutorial Review
    6. Full Papers
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      Cover Image, Volume 114, Issue 18 (pages i–ii)

      Version of Record online: 4 AUG 2014 | DOI: 10.1002/qua.24742

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      The front cover shows a hydrated inorganic nanoporous system, calcium silicate hydrate (C-S-H), built on the basis of an 11 Å tobermorite structure. Crystalline sheets of silica tetrahedra (yellow) and calcium ions (cyan spheres) are separated by quasi-two-dimensional nanopores containing water (red and white sticks). NMR relaxometry experiments study the diffusion of water by observing the magnetic relaxation of the hydrogen nuclei. On page 1220 (DOI: 10.1002/qua.24708), Jayesh Bhatt, Peter J. McDonald, David A. Faux, Nicholas C. Howlett, and Sergey V. Churakov study this process using molecular dynamics simulations by evaluating a dipolar spin-spin correlation function that yields the relaxation rates. At lower NMR frequencies, the stronger the surface interaction, the higher the relaxation rates of water.

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      Inside Cover, Volume 114, Issue 18 (pages iii–iv)

      Version of Record online: 4 AUG 2014 | DOI: 10.1002/qua.24743

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      Considering the close-packed structure of the nucleosome (the basic unit of DNA packaging) János J. Ladik and Attila Bende investigate the hole conduction properties (mobilities) of the infinitely long onedimensional DNA chain using the Hartree-Fock crystal orbital method. On page 1229 (DOI: 10.1002/qua.24713), it is demonstrated that the band structure model can adequately describe the coherent long-range propagation of the charge carriers (electrons or holes) as well as solitary waves along the DNA chain. According to this model, the propagation of different external disturbances at long distances can explain the possible origins of protein synthesis disturbance, double strand breaking, and the development of the precancerous state of the cell.

  2. Perspectives

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Tutorial Review
    6. Full Papers
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      Beyond pairwise additivity in London dispersion interactions (pages 1157–1161)

      John F. Dobson

      Version of Record online: 19 FEB 2014 | DOI: 10.1002/qua.24635

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      This perspective discusses three distinct physical reasons why London dispersion forces cannot be accurately represented by a sum of contributions between pairs of free atoms, and provides examples that should be useful in benchmarking existing and future theories of dispersion forces.

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      Chemical reaction with two different elementary transition states (pages 1162–1168)

      Shmuel Zilberg

      Version of Record online: 3 MAR 2014 | DOI: 10.1002/qua.24638

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      Elementary chemical reactions with two different transition states between reactants and products have been reported since 2004, e.g., cis-trans isomerization around polar double bonds syn-anti isomerization of azo-compounds, charge shift in aliphatic radical-cations, and H atom transfer vs. proton-coupled electron transfer. Valence bond theory provides a rationalization of this phenomenon.

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      Perspective on natural orbital functional theory (pages 1169–1175)

      Mario Piris and Jesus M. Ugalde

      Version of Record online: 10 MAR 2014 | DOI: 10.1002/qua.24663

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      The main strength of Piris Natural Orbital Functional 5 (PNOF5) is its ability to deal with the intrapair electron correlation at a reasonable computational cost. However, the absence of the interpair electron correlation constitutes an important limitation of the method. This missing correlation can be included via a multiconfigurational perturbation theory.

  3. Review

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Tutorial Review
    6. Full Papers
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      Development of many-body perturbation theory: How to combine with quantum electrodynamics (pages 1176–1182)

      Ingvar Lindgren

      Version of Record online: 28 FEB 2014 | DOI: 10.1002/qua.24629

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      Many-body perturbation theory (MBPT) and quantum electrodynamics (QED) have been independently developed in the last half-century. The covariant-evolution operator can successfully unify MBPT and QED, with the proposed implementation tested on helium-like ions.

  4. Tutorial Review

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Tutorial Review
    6. Full Papers
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      Computational methods of quantum reaction dynamics (pages 1183–1198)

      Gunnar Nyman

      Version of Record online: 11 MAR 2014 | DOI: 10.1002/qua.24661

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      The differences between reaction cross-sections calculated classically and quantum mechanically illustrate the importance of quantum dynamics in the study of bimolecular chemical reactions. Computational methods for this purpose include the traditional time-independent quantum scattering, time-dependent quantum dynamics approaches, advanced MCTDH, and path integral-based algorithms. The latter are the most accurate and computationally practical methods for investigating large quantum systems, with special focus on the calculation of thermal rate coefficients of reactions.

  5. Full Papers

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Tutorial Review
    6. Full Papers
    1. Double hybrid density-functional theory using the coulomb-attenuating method (pages 1199–1211)

      Yann Cornaton and Emmanuel Fromager

      Version of Record online: 17 APR 2014 | DOI: 10.1002/qua.24682

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      The use of Coulomb attenuation within hybrid time-dependent density-functional theory (DFT) is now popular, especially for modeling charge transfer excitations. In such an approach, the correlation energy is entirely described with a density functional. Rigorous multideterminantal extensions based on many-body perturbation theory are proposed to obtain more accurate correlation energies. The resulting Coulomb attenuating double hybrid DFT method gives promising results for raregas dimers.

    2. Electronic transition dipole moment: A semi-biorthogonal approach within valence universal coupled cluster framework (pages 1212–1219)

      Debarati Bhattacharya, Nayana Vaval and Sourav Pal

      Version of Record online: 22 APR 2014 | DOI: 10.1002/qua.24691

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      The transition dipole moment is an important property to accurately describe molecular optical spectra. The presented semi-biorthogonal approach to evaluate dipole strengths (square of electronic transition dipole moments) and oscillator strengths within Fock-space multireference coupled cluster framework requires lower computational effort than the biorthogonal approach without compromising on the accuracy.

    3. NMR relaxation parameters from molecular simulations of hydrated inorganic nanopores (pages 1220–1228)

      Jayesh S. Bhatt, Peter J. McDonald, David A. Faux, Nicholas C. Howlett and Sergey V. Churakov

      Version of Record online: 22 MAY 2014 | DOI: 10.1002/qua.24708

      Thumbnail image of graphical abstract

      NMR relaxometry is a powerful technique to characterize diffusive motion of fluids in nanoporous to microporous media. Molecular simulations can be used to predict NMR relaxation parameters using a dipolar spin–spin correlation function. In this article, molecular dynamics simulations of water diffusion in tobermorite, consisting of slit pores and a gel pore, are performed to calculate NMR relaxation times in a system that allows both 2D and quasi-2D diffusive motion of water.

    4. Quantum molecular biological investigation of the onset of cancer (pages 1229–1235)

      János J. Ladik and Attila Bende

      Version of Record online: 29 MAY 2014 | DOI: 10.1002/qua.24713

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      Large-scale quantum mechanical models can be successful applied to study the disturbances induced by the excess of ions, chemical carcinogens, or different radiation. The band structure model can properly describe the long-range propagation of the charge carriers or solitary waves along the DNA chain. Possible origins of the disturbance of protein synthesis, double strand breaking, and the development of the precancerous state of the cell are discussed in this study.

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