International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 13

5 July 2013

Volume 113, Issue 13

Pages i–iv, 1747–1811

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Reviews
    4. Rapid Communications
    5. Full Papers
    1. You have free access to this content
      Cover Image, Volume 113, Issue 13 (pages i–ii)

      Version of Record online: 21 MAY 2013 | DOI: 10.1002/qua.24476

      Thumbnail image of graphical abstract

      Surprisingly differing NMR chemical shifts are obtained when a methyl acrylate or a vinyl acetate monomer, respectively, is incorporated into a neutral Ni(II) complex. According to Andrea Frank, Andreas Berkefeld, Matthias Drexler, Heiko M. Möller, and Thomas E. Exner on page 1787, these findings can be explained by unusual short distances between the Ni ion and the Ccarbonyl of the monomer as well as differential electron polarization effects as disclosed by natural bond orbital (NBO) analysis.

    2. You have free access to this content
      Inside Cover, Volume 113, Issue 13 (pages iii–iv)

      Version of Record online: 21 MAY 2013 | DOI: 10.1002/qua.24477

      Thumbnail image of graphical abstract

      Quantum potential based theories present important insights into the quantum domain behavior of classically chaotic systems. The Review on page 1747 by Munmun Khatua, Debdutta Chakraborty, and Pratim Kumar Chattaraj discusses some representative examples of quantum signature of classical chaos through the study of quantum domain behavior of classical nonintegrable systems using quantum fluid dynamics, the quantum theory of motion and the quantum fluid density functional theory, and also the reactivity dynamics of various systems in free and confined environments. The solution of the relevant generalized non-linear Schrödinger equation provides the essential time-dependent density and current density and dynamical variants of different electronic structure principles become evident.

  2. Reviews

    1. Top of page
    2. Cover Image
    3. Reviews
    4. Rapid Communications
    5. Full Papers
    1. You have free access to this content
      Density dynamics in some quantum systems (pages 1747–1771)

      Munmun Khatua, Debdutta Chakraborty and Pratim Kumar Chattaraj

      Version of Record online: 20 FEB 2013 | DOI: 10.1002/qua.24402

      Thumbnail image of graphical abstract

      Quantum potential based theories present important insights into the quantum domain behavior of classically chaotic systems. This review discusses some representative examples of quantum signature of classical chaos through the study of quantum domain behavior of classical nonintegrable systems using the quantum fluid dynamics, the quantum theory of motion and the quantum fluid density functional theory, as well as the reactivity dynamics of various systems in free and confined environments.

  3. Rapid Communications

    1. Top of page
    2. Cover Image
    3. Reviews
    4. Rapid Communications
    5. Full Papers
    1. Interaction of copernicium with gold: Assessment of applicability of simple density functional theories (pages 1772–1774)

      Andréi Zaitsevskii and Anatoly V. Titov

      Version of Record online: 8 MAR 2013 | DOI: 10.1002/qua.24429

      Thumbnail image of graphical abstract

      The accurate description of the interactions of copernicium atoms with gold is of primary importance for building adequate theoretical models of its thermochromatographic registration. Relativistic density functional theory with simple generalized-gradient and hybrid functionals, normally used for such models, fails to accurately describe Cn–Au bonds in complex systems. This failure is attributed to the difficulties in describing the aurophilic-like interactions of filled d-shells of Cn and Au.

  4. Full Papers

    1. Top of page
    2. Cover Image
    3. Reviews
    4. Rapid Communications
    5. Full Papers
    1. Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems (pages 1775–1786)

      Padeleimon Karafiloglou and Katerina Kyriakidou

      Version of Record online: 6 FEB 2013 | DOI: 10.1002/qua.24399

      Thumbnail image of graphical abstract

      The unpaired population in an orbital is defined as the “simultaneous occurrence of an electron and an electron hole of opposite spins in the same spatial orbital,” which for simplicity is called “electropon.” The electropon population represents the fraction of the conventional one-electron population that is responsible for covalent bonding. Favorable/unfavorable bonding between two orbitals is characterized by the positive/negative (Coulomb) correlation of two electropons of opposite spins, or alternatively, by the negative/positive (Fermi) correlation of two parallel spins.

    2. Small changes—Huge influences: NMR chemical shifts of Ni(II) complexes with polar substrates (pages 1787–1793)

      Andrea Frank, Andreas Berkefeld, Matthias Drexler, Heiko M. Möller and Thomas E. Exner

      Version of Record online: 6 FEB 2013 | DOI: 10.1002/qua.24401

      Thumbnail image of graphical abstract

      Neutral Ni(II) complexes have been shown to be highly valuable as robust and versatile catalysts in olefin polymerization. However, they show reduced reactivity when the polar monomers methyl acrylate and vinyl acetate are incorporated. NMR chemical shift calculations are performed on model systems to gain further insight into this behavior. The chemical shifts strongly depend on the geometrical features of the complex as well as the inserted substrate and the directionality of polarization.

    3. Importance of Pd and Pt excited states in N2O capture and activation: A comparative study with Rh and Au atoms (pages 1794–1802)

      Enrique Poulain, Alberto Rubio-Ponce, Victor Hugo Uc, Virineya Bertin and Oscar Olvera-Neria

      Version of Record online: 12 FEB 2013 | DOI: 10.1002/qua.24405

      Thumbnail image of graphical abstract

      Nitrogen oxides are common exhaust gases from automobiles and a host of industrial processes. These gases have significantly negative effects on human health. Their reduction can produce in N2O in several cases. The capture and activation of this nitrous oxide by Pt and Pd atoms, and the relative efficacy of Pt, Pd, Rh, and Au for this purpose, is investigated here by quantum chemical methods.

    4. Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange (pages 1803–1811)

      Mojtaba Alipour and Afshan Mohajeri

      Version of Record online: 12 FEB 2013 | DOI: 10.1002/qua.24406

      Thumbnail image of graphical abstract

      The performance of density functional theory methods is evaluated in predicting dynamic polarizabilities of an experimental benchmark set of proteinogenic amino acids. The results of this investigation might provide the useful guidance to propose new exchange-correlation functionals for calculating the optical properties of biomolecular materials.

SEARCH

SEARCH BY CITATION