International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 14

15 July 2014

Volume 114, Issue 14

Pages i–iv, 895–958

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      Cover Image, Volume 114, Issue 14 (pages i–ii)

      Version of Record online: 4 JUN 2014 | DOI: 10.1002/qua.24709

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      The adsorption mode of aromatic molecules on transition metal surfaces plays a key role in their catalytic transformation. Xiaobo He, Jinghui Lyu, Hu Zhou, Guilin Zhuang, Xing Zhong, Jian-Guo Wang, and Xiaonian Li use density functional theory calculations on page 895 (DOI: 10.1002/qua.24681) to systematically investigate the adsorption of p-chloroaniline on a series of Pd surfaces and clusters. A very good linear relationship is identified between the adsorption energies of p-chloroaniline and the d-band center of both Pd surfaces and clusters. The lower the d-band center of Pd models, the stronger the adsorption of p-chloroaniline on catalysts.

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      Inside Cover, Volume 114, Issue 14 (pages iii–iv)

      Version of Record online: 4 JUN 2014 | DOI: 10.1002/qua.24710

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      Predicting nonlinear optical properties of molecules remains a challenging task in quantum chemistry. Several technical aspects associated with the evaluation of the first hyperpolarizabilities, such as the automatization of the Romberg's scheme in the finite field method and the frequency dispersion, are addressed in the article by Marc de Wergifosse, Vincent Liégeois, and Benoît Champagne on page 900 (DOI: 10.1002/qua.24685).

  2. Full Papers

    1. Top of page
    2. Cover Image
    3. Full Papers
    1. Density functional theory study of p-chloroaniline adsorption on Pd surfaces and clusters (pages 895–899)

      Xiaobo He, Jinghui Lyu, Hu Zhou, Guilin Zhuang, Xing Zhong, Jian-Guo Wang and Xiaonian Li

      Version of Record online: 14 APR 2014 | DOI: 10.1002/qua.24681

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      p-Chloroaniline, an important industrial intermediate for a variety of specific and fine chemicals, can be obtained by the hydrogenation of chloronitrobenzene on Pd catalysts. Density functional theory calculations are used to identify a trend in the adsorption energies of p-chloroaniline on different Pd catalytic surfaces: cluster > stepped surfaces > flat surface.

    2. Evaluation of the molecular static and dynamic first hyperpolarizabilities (pages 900–910)

      Marc de Wergifosse, Vincent Liégeois and Benoît Champagne

      Version of Record online: 29 APR 2014 | DOI: 10.1002/qua.24685

      Thumbnail image of graphical abstract

      Predicting nonlinear optical properties of molecules remains a challenging task for quantum chemistry. This article addresses several technical aspects associated with the evaluation of the first hyperpolarizabilities, such as the automatization of the Romberg's scheme in the finite field method and the frequency dispersion. Practical clues on the use of computational techniques are provided, as well as reference values obtained for model systems.

    3. Rational design of outer-expanded purine analogues as building blocks of DNA-based nanowires with enhanced electronic properties (pages 911–919)

      Haiying Liu, Genqin Li, Peng Zhao, Gang Chen and Yuxiang Bu

      Version of Record online: 17 APR 2014 | DOI: 10.1002/qua.24690

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      As natural DNA bases show limitations for direct application in molecular electronics, a novel design of DNA-based nanowires is proposed using outer-expanded purine analogues with an aromatic ring at the N7-C8 site into natural G and A bases from the outside. DFT calculations combined with molecular dynamics reveal that these analogues preserve the initial sizes of native purine bases and enhance their electronic properties, making them suitable for DNA-based electronics.

    4. Electronic quantum trajectories in a quantum dot (pages 920–930)

      Ciann-Dong Yang and Shih-Ming Huang

      Version of Record online: 22 APR 2014 | DOI: 10.1002/qua.24692

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      Under quantum commensurability conditions, electronic quantum trajectories in a quantum dot are found to be stationary like a standing wave, whose presence increases the electrical resistance. The number of waves distributed on the circumference of the quantum dot can be controlled by the applied magnetic field. The quantum trajectory method elucidates how the electrical resistance of a quantum dot changes with respect to the applied magnetic field and temperature.

    5. Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters (pages 931–942)

      Alan Miralrio and Luis Enrique Sansores

      Version of Record online: 2 MAY 2014 | DOI: 10.1002/qua.24693

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      Bismuth has an unusually low toxicity and is considered environmentally friendly. Understanding the electronic properties of Bi alloys may give rise to materials that are less aggressive toward the environment. The electronic structures of ternary and binary alloy nanoparticles of Bi, Al, and N are studied in order to understand the behavior of these materials. The stability of nanoparticles is analyzed in terms of total energy and possible fragmentation.

    6. Ab initio investigation of ground-state properties of group-12 fluorides (pages 943–951)

      Susan Torabi, Lukas Hammerschmidt, Elena Voloshina and Beate Paulus

      Version of Record online: 30 APR 2014 | DOI: 10.1002/qua.24695

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      The performance of wavefunction-based correlation methods in theoretical solid-state chemistry depends on reliable Hartree–Fock results for infinitely extended systems. However, standard basis sets are normally optimized for molecules and atoms. Basis sets for Zn, Cd, and Hg, reoptimized to satisfy periodic requirements, are tested by comparing the calculated ground-state properties and the corresponding experimental data known for ZnF2, CdF2, and HgF2, and used to model phase transitions under pressure.

    7. Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach (pages 952–958)

      Diego R. Alcoba, Alicia Torre, Luis Lain, Ofelia B. Oña and Josep M. Oliva

      Version of Record online: 29 APR 2014 | DOI: 10.1002/qua.24698

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      The partitioning of the values of a determined molecular property into contributions assigned to atoms, or groups of atoms, in N-electron systems is a useful tool in molecular physics and quantum chemistry. The two-center contributions arising from the partitioning of the spin-squared operator expectation value can be used for determining the coupling constants within the Heisenberg spin Hamiltonian model. This conceptually simple and computationally suitable approach performs well against more sophisticated methods.

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