International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 19

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Embedding of the saddle point of index two on the PES of the ring opening of cyclobutene

    Wolfgang Quapp and Josep Maria Bofill

    Article first published online: 27 AUG 2015 | DOI: 10.1002/qua.24996

    Thumbnail image of graphical abstract

    Ring opening of cyclobutene. Scheme of different saddle points of index one and two, and valley-ridge inflection points, VRI, of the potential energy surface. The disrotatory against the conrotatory behavior of the outer dihedrals are the axes, and ccc is a ring opening angle. The dashed central axis of the tetrahedron represents a region in the fully symmetric subspace of the molecule. The edges are schematical Newton trajectories.

  2. Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

    John J. Determan, Salvador Moncho, Edward N. Brothers and Benjamin G. Janesko

    Article first published online: 27 AUG 2015 | DOI: 10.1002/qua.24998

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    Catalysis by quasi-one-dimensional metal nanostructues, including narrow nanoribbons, is a fundamentally interesting and potentially industrially relevant intermediate between the extremes of small metal clusters and low-index metal surfaces. Density functional theory calculations on a simple “probe” reaction, hydrogen adsorption, and dissociation at the edges of narrow groups 10 and 11 coinage metal nanoribbons, illustrate systematic trends in the reactivity of these novel systems.

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    Potential energy surface as a key to understanding the structure and properties of short-living radical ions of cyclic organic molecules

    Lyudmila N. Shchegoleva and Irina V. Beregovaya

    Article first published online: 27 AUG 2015 | DOI: 10.1002/qua.24999

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    The review shows that a complex multihole structure resulting from the avoided crossing is a common feature of the adiabatic potential energy surfaces (PESes) of various cyclic organic radical ions. Many spectral and chemical properties of the radical ions under consideration can be understood through the investigation of their PESes within the framework of relatively simple quantum chemical methods such as restricted open-shell Hartree–Fock method, Moller–Plesset perturbation theory, and density functional theory.

  4. Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCH

    Ryan C. Fortenberry and Russell Thackston

    Article first published online: 27 AUG 2015 | DOI: 10.1002/qua.24997

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    Commercial cloud computing (CCC) is a growing tool for use in most computational disciplines but has been little explored within quantum chemistry. Potential energy surfaces, specifically quartic force fields, are an excellent use of CCC as the energy points to be computed can be distributed over a large number of nodes. This initial study on a small, astrochemically relevant system, SiCH, demonstrates that CCC is most effectively utilized by combining serial and parallel approaches.

  5. A simple approximation for the Pauli potential yielding self-consistent electron densities exhibiting proper atomic shell structure

    Kati Finzel

    Article first published online: 25 AUG 2015 | DOI: 10.1002/qua.24986

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    Orbital-free density-functional theory (DFT) has gained much interest in recent years, as it promises a reliable physical description of the system at very low computational cost. The main hinder to a widespread use of orbital-free DFT is the lack of sufficiently accurate approximations for the kinetic energy. A newly proposed approximation for the Pauli kinetic energy yields self-consistent electron densities exhibiting proper atomic shell structure.

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