International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 16

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

August 15, 2014

Volume 114, Issue 16

Pages i–iv, 1031–1095

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

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Full Papers
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      Inside Cover, Volume 114, Issue 16 (pages i–ii)

      Version of Record online: 2 JUL 2014 | DOI: 10.1002/qua.24728

      Thumbnail image of graphical abstract

      There are an unusually large number of correlated-electron superconductors with a carrier concentration per site of inline image. Precisely at this carrier concentration, there is a strong tendency to form local spin-singlets. On page 1053 (DOI: 10.1002/qua.24637), Sumitendra Mazumdar and Rudolf Torsten Clay propose that superconductivity is due to the condensation of mobile spin-singlets at a larger frustration. The cover shows the crystal structure of κ-BEDT-TTF compounds, within the layer containing these organic molecules. The crystal consists of dimers of molecules, rotated at 90° relative to the nearest neighboring dimers.

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      Inside Cover, Volume 114, Issue 16 (pages iii–iv)

      Version of Record online: 2 JUL 2014 | DOI: 10.1002/qua.24729

      Thumbnail image of graphical abstract

      The cover shows the layered structure of the α-Li3BN2 in a 3 × 3 × 3 supercell. Li is shown in violet; B is shown in magenta; and N is shown in blue. When applied as an intercalation-based Li-ion battery cathode material with the cell reaction of 2 Li + LiBN2 [RIGHTWARDS ARROW] Li3BN2, this allows for an unprecedentedly high theoretical energy density of 3247 Wh/kg (5919 Wh/L) at a cell voltage of 3.6 V (vs. Li/Li+), as predicted by density functional theory calculations. This and several other illustrative examples of rational materials design using quantum chemical and other theoretical/computational means are discussed in the perspective by Károly Németh on page 1031 (DOI: 10.1002/qua.24616).

  2. Perspectives

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Full Papers
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      Materials design by quantum-chemical and other theoretical/computational means: Applications to energy storage and photoemissive materials (pages 1031–1035)

      Károly Németh

      Version of Record online: 4 FEB 2014 | DOI: 10.1002/qua.24616

      Thumbnail image of graphical abstract

      Rational materials design is an emerging field of applied quantum and theoretical chemistry. It accelerates the delivery of novel functional materials in important technological areas, such as energy storage, photon/electron conversion and others. This perspective discusses some recent developments in materials design for electrochemical energy storage and photoemissive materials and provides examples of design approaches to versatile problems as well as outlook to follow up research.

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      The force matching approach to multiscale simulations: Merits, shortcomings, and future perspectives (pages 1036–1040)

      Marco Masia, Elvira Guàrdia and Paolo Nicolini

      Version of Record online: 4 FEB 2014 | DOI: 10.1002/qua.24621

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      Force Matching (FM) is a coarse-graining technique for the interaction potential. Using FM, a large molecule like deca-alanine polypeptide is described as a coarse-grained oligomer where the multi-atomic aminoacids are replaced by simpler interaction sites. The main advantage of FM over conventional parametrized force-fields lies in that only physically accessible configurations are sampled, and that the number of reference data per configuration is large.

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      Effective atomic orbitals: A tool for understanding electronic structure of molecules (pages 1041–1047)

      István Mayer

      Version of Record online: 6 FEB 2014 | DOI: 10.1002/qua.24623

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      Atomic orbitals (AOs) represent one of the historically most important concepts in atomic and molecular physics. However, in modern quantum chemistry approximations, tailored to the modeling of large systems, the concept of well-defined AOs making up the molecular ones is somewhat lost. This article is devoted to the problem of how to recover a picture of minimal basis core and valence orbitals from an appropriate a posteriori analysis of wave functions.

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      Perspectives of APSG-based multireference perturbation theories (pages 1048–1052)

      Péter Jeszenszki, Péter R. Nagy, Tamás Zoboki, Ágnes Szabados and Péter R. Surján

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/qua.24634

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      Antisymmetrized product of strongly orthogonal geminals (APSG) represents a class of wave functions that contain a good amount of static correlation but do not fully account for interpair dynamical correlation. Perturbation theory, formulated as one of the various proposed versions of multireference PT (MRPT), bridges this gap. This article shortly summarizes a few general features of MRPT and discusses why APSG represents such appropriate reference state for perturbation theory.

  3. Review

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Full Papers
    1. You have free access to this content
      The chemical physics of unconventional superconductivity (pages 1053–1059)

      Sumitendra Mazumdar and Rudolf Torsten Clay

      Version of Record online: 20 FEB 2014 | DOI: 10.1002/qua.24637

      Thumbnail image of graphical abstract

      There exist an unusually large number of correlated-electron superconductors with carrier concentration per site of inline image. Precisely at this carrier concentration there is a strong tendency to form local spin-singlets, as shown in the accompanying figure: the dimerized lattice with inline image an electron per site is antiferromagnetic at small lattice frustration but spin-singlet with charge ordering at larger frustration. We propose that superconductivity is due to condensation of mobile spin-singlets at larger frustration.

  4. Full Papers

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Full Papers
    1. Are carbon—halogen double and triple bonds possible? (pages 1060–1072)

      Robert Kalescky, Elfi Kraka and Dieter Cremer

      Version of Record online: 27 FEB 2014 | DOI: 10.1002/qua.24626

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      Carbenium ions have an enormous importance in organic synthesis. In this work, it is shown that halogens can establish double bonds to C+ thus changing the carbenium ion reactivity and stability. The nature of the carbon-halogen bond can be quantitatively assessed with the help of the vibrational modes of the target molecule. By converting them into local vibrational modes, the relative bond strength of a carbon-halogen bond is quantified via its local stretching force constant.

    2. Convergence of the bipolar expansion for the coulomb potential (pages 1073–1078)

      Harris J. Silverstone

      Version of Record online: 19 FEB 2014 | DOI: 10.1002/qua.24630

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      The bipolar expansion of the Coulomb potential, which underlies the multipole moment expansion for interacting charge distributions, converges like a geometric series for separated charges, but converges only conditionally when the charges interpenetrate. This article shows how the order of summation affects the sum. Evidence is also presented for the possibility of simpler limit series for the bipolar expansion when the geometry is linear.

    3. The uniqueness of physical and chemical natures of graphene: Their coherence and conflicts (pages 1079–1095)

      Elena F. Sheka

      Version of Record online: 30 MAR 2014 | DOI: 10.1002/qua.24673

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      Looking at its basic lattice chemical building block, for example, the benzenoid units, this article discusses the chemical/physical duality of graphene. The distribution of C[BOND]C bond lengths correlates to the stability of the graphenic structures and can in fact be used as a (quantitative) key-descriptor. It is suggested that stability in graphene on external actions can be improved by inhibiting graphene radicalization, by tuning the correlation of its odd electrons.

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