International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 14

Special Issue: The 13th V. A. Fock Meeting on Quantum and Computational Chemistry

15 July 2013

Volume 113, Issue 14

Pages i–iv, 1813–1883

Issue edited by: Andrei L. Tchougréeff

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspective
    5. Perspectives
    6. Reviews
    7. Full Papers
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      Cover Image, Volume 113, Issue 14 (pages i–ii)

      Article first published online: 4 JUN 2013 | DOI: 10.1002/qua.24495

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      This issue of the International Journal of Quantum Chemistry features contributions from a selection of invited and keynote speakers at the 13th V. A. Fock Meeting on Quantum and Computational Chemistry. Held in April 2012 in Astana, Kazakhstan, the meeting covered a wide range of topics in computational chemistry from fundamental theoretical developments to their applications to structure dynamics, reactivity, solid state science, and biophysics. This variety of subjects is reflected in the current issue, edited by Andrei L. Tchougréeff. The logo of the meeting displayed on the cover is used at the request of the meeting organizers.

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      Inside Cover, Volume 113, Issue 14 (pages iii–iv)

      Article first published online: 4 JUN 2013 | DOI: 10.1002/qua.24496

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      The Perspective article by P. G. Szalay on page 1821 discusses how it is now possible to obtain information on the structure and properties of DNA through high-level quantum chemical calculation on its building blocks. Equation of motion coupled cluster (EOM–CC) theory can be applied to the calculation of the excited states of nucleobases, their hydrated, Watson–Crick and stacked complexes, as well as nucleosides. Coupled cluster-based approaches, which describe valence, Rydberg and charge-transfer states equally well, are well set to be extended in the near future to the study of excited state relaxation and electric properties of DNA.

  2. Editorial

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspective
    5. Perspectives
    6. Reviews
    7. Full Papers
  3. Perspective

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspective
    5. Perspectives
    6. Reviews
    7. Full Papers
    1. You have free access to this content
      Analyzing the electronic structure of molecules using continuous symmetry measures (pages 1814–1820)

      Pere Alemany

      Article first published online: 6 DEC 2012 | DOI: 10.1002/qua.24373

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      Highly symmetric models are routinely being applied in theoretical chemistry to situations where this symmetry is not present (or only present in an approximate way). The so-called continuous symmetry measures formalism, which is based on the generalization of the concept of symmetry to define it as a continuous property, is presented in this perspective article as a possible solution to problems arising from this contradiction.

  4. Perspectives

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspective
    5. Perspectives
    6. Reviews
    7. Full Papers
    1. You have free access to this content
      Can coupled-cluster methods be used to describe excited states of the building blocks of DNA? (pages 1821–1827)

      Péter G. Szalay

      Article first published online: 25 JAN 2013 | DOI: 10.1002/qua.24392

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      Recent developments in coupled-cluster theory of excited states allow the application of these expensive methods to the study of ever larger biomolecules, such as nucleobases and their complexes. In this perspective, some of the recent encouraging results in this direction are summarized, and the future directions in the application of these high-level methods to spectroscopy and charge transfer in DNA are discussed.

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      Quantum chemistry in studies of fluorescent and photosensing proteins (pages 1828–1832)

      Alexander Nemukhin, Igor Topol, Jack Collins and Maria Khrenova

      Article first published online: 26 FEB 2013 | DOI: 10.1002/qua.24419

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      This Perspective describes some of the recent successes in modeling properties of chromophore containing domains of proteins capable to respond to visible light by using quantum chemistry methods. Applications to two classes of such proteins are considered: those of the green fluorescent protein family with the chromophores derived from the hydroxybenzylidene-imidazolinone and those containing the flavin-based chromophore. The major emphasis is on applications of economic computational strategies to estimate geometry configurations and electronic excitation energies.

  5. Reviews

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspective
    5. Perspectives
    6. Reviews
    7. Full Papers
    1. You have free access to this content
      Resonance theory of catalytic action of transition-metal complexes: Isomerization of quadricyclane to norbornadiene catalyzed by metal porphyrins (pages 1833–1846)

      Andrei L. Tchougréeff, Andrei M. Tokmachev and Richard Dronskowski

      Article first published online: 6 FEB 2013 | DOI: 10.1002/qua.24386

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      A Google search for “catalysis theory” returns rather dull entries such as “DFT application to specific cases of catalysis” rather than “theory of catalysis”. Here, instead, a general theory of catalysis of Woodward-Hoffmann restricted reactions by transition-metal complexes based on a) valence-bond ideas of chemical reactivity and b) entanglement of electronic states of reactants and catalyst described by c) an effective Hamiltonian for the reaction center, is provided. The novel approach is exemplified by the catalytic transformation of quadricyclane to norbornadiene.

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      Dioxygen spectra and bioactivation (pages 1847–1867)

      Boris F. Minaev, N. Arul Murugan and Hans Ågren

      Article first published online: 25 JAN 2013 | DOI: 10.1002/qua.24390

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      The excited states of dioxygen are involved in both oxidative organic photochemistry, including photosynthesis, and dark enzymatic reactions. The key mechanisms of spin-states mixing induced by spin-orbit coupling in molecular O2 and possible ways to overcome spin prohibition for various photophysical and biochemical processes involving dioxygen are discussed in this review.

  6. Full Papers

    1. Top of page
    2. Cover Image
    3. Editorial
    4. Perspective
    5. Perspectives
    6. Reviews
    7. Full Papers
    1. Localized directed orbitals representing chemical bonds in ion-covalent crystals (pages 1868–1876)

      Igor V. Abarenkov, Maksim A. Boyko and Peter V. Sushko

      Article first published online: 6 DEC 2012 | DOI: 10.1002/qua.24367

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      Clusters can be used as model of infinite crystal in electronic structure calculations, especially in the case of metal oxides, if they are embedded in a properly constructed potential. By introducing a new method for decomposing electron density of a crystal into contributions associated with pair-wise chemical bonds, this work suggests that relatively simple embedding potentials and small clusters can be sufficient to generate local orbitals that accurately represent bond orbitals in the infinite crystal.

    2. Crystal band structure from the embedded cluster (pages 1877–1883)

      Maksim A. Boyko and Igor V. Abarenkov

      Article first published online: 20 FEB 2013 | DOI: 10.1002/qua.24410

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      An embedded cluster method, based on solutions within the framework of the one-determinant Hartree–Fock approximation, for the calculation of the band structure of ion-covalent crystals is presented in this article. In the case of the high-temperature cubic phase of ZrO2 crystals the resulting band structure is found to be in good agreement with that obtained by applying periodic boundary conditions at the same level of theory.

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