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International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 1

5 January 2014

Volume 114, Issue 1

Pages i–iv, 1–83

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Software News & Updates
    6. Full Papers
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      Cover Image, Volume 114, Issue 1 (pages i–ii)

      Article first published online: 22 NOV 2013 | DOI: 10.1002/qua.24583

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      The cover shows the methane reforming catalytic cycle over a M–CeO2 surface. The cycle activates methane through C–H hemolytic dissociation, reducing the surface. The surface is further reduced upon product desorption, then re-oxidized by gas phase oxygen. DFT methods struggle to properly represent the localized electronic states on reduced Ce or M atoms. On page 8, Matthew D. Krcha and Michael J. Janik clarify this challenge, and review approaches to correct DFT self-interaction errors for examining redox catalysis on mixed metal oxide surfaces.

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      Inside Cover, Volume 114, Issue 1 (pages iii–iv)

      Article first published online: 22 NOV 2013 | DOI: 10.1002/qua.24584

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      First principles modeling is a versatile tool for the molecular-level understanding of nanofabrication technologies adopted for the development of advanced functional materials and devices. In this broad scenario, a representative example is offered by chemical vapor deposition (CVD), a bottom-up route exploiting the controlled conversion of gas-phase precursor molecules into the target material. In the perspective on page 1, Gloria Tabacchi et al. exploit first principles modeling to investigate some complex and still largely unexplored steps of CVD processes. By focusing on case studies, the computational approach demonstrates its potential to open the Pandora's Jar of molecule-to-material conversion in CVD.

  2. Perspectives

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Software News & Updates
    6. Full Papers
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      Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory (pages 1–7)

      Gloria Tabacchi, Ettore Fois, Davide Barreca and Alberto Gasparotto

      Article first published online: 2 JUL 2013 | DOI: 10.1002/qua.24505

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      Molecule-to-material conversion by chemical vapor deposition (CVD) takes place under highly reactive conditions and involves a complex and still-unexplored chemistry. A proper theoretical description would require high accuracy, large models, and temperature effects. This perspective surveys some of the main issues in modeling CVD processes and suggests strategies for future progress in the field.

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      Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces (pages 8–13)

      Matthew D. Krcha and Michael J. Janik

      Article first published online: 1 OCT 2013 | DOI: 10.1002/qua.24548

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      For CeO2 or M-doped CeO2 surfaces, reliable energetics associated with surface reactivity requires the accurate representation of oxidized and reduced metal states. For strongly correlated electron materials, conventional DFT fails to predict both qualitative and quantitative properties. DFT+U and hybrid functionals show promise in correcting energetic errors due to the self-interaction error. This perspective details the challenges in representing the energetics of M-doped ceria catalyzed processes.

  3. Review

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Software News & Updates
    6. Full Papers
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      Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems (pages 14–49)

      Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

      Article first published online: 26 JUL 2013 | DOI: 10.1002/qua.24521

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      The modeling of strongly correlated materials is still a significant challenge for ab initio calculations. This article discusses the LDA+U method, reviewing its theoretical foundations, the most commonly used approximations, and recent extensions to its formulation. The aim is to highlight merits and difficulties of this approach in describing the ground state of correlated systems, and to precisely assess the conditions under which it can be expected to be most predictive.

  4. Software News & Updates

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Software News & Updates
    6. Full Papers
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      LOWDIN: The any particle molecular orbital code (pages 50–56)

      Roberto Flores-Moreno, Edwin Posada, Félix Moncada, Jonathan Romero, Jorge Charry, Manuel Díaz-Tinoco, Sergio A. González, Néstor F. Aguirre and Andrés Reyes

      Article first published online: 1 JUL 2013 | DOI: 10.1002/qua.24500

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      LOWDIN is a versatile computational program that implements the any particle molecular orbital (APMO) method. In the APMO framework, typical electronic structure methodologies are extended to any type of quantum particle. With the LOWDIN program, systems containing any type and number of quantum species can be studied.

  5. Full Papers

    1. Top of page
    2. Cover Image
    3. Perspectives
    4. Review
    5. Software News & Updates
    6. Full Papers
    1. You have free access to this content
      Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach (pages 57–65)

      Elizabeth C. Beret, Merel M. van Wijk and Luca M. Ghiringhelli

      Article first published online: 2 JUL 2013 | DOI: 10.1002/qua.24503

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      Heterogeneous catalytic processes take place at the finite temperature and pressure of the atmosphere of the reactant gases. By applying ab initio atomistic thermodynamics, it is possible to derive all the thermodynamically possible reaction paths for the oxidation of CO to CO2 catalyzed by the model clusters inline image and Au2. In the latter case, a thermodynamically driven poisoning is identified, and the experimental (p, T) conditions that avoid its formation are suggested.

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      Geometries, vibrational frequencies, and excitation energies of a series of fluorine-substituted carbenes, FCX (X = H, F, Cl, Br, and I): A high-level multireference configuration interaction study (pages 66–73)

      Erping Sun, Junfeng Zhang, Rui Li, Qixiang Sun, Changli Wei, Haifeng Xu and Bing Yan

      Article first published online: 2 SEP 2013 | DOI: 10.1002/qua.24537

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      Carbenes are important free radicals in a variety of chemical reactions. The electronic states of a series of fluorine-substituted carbenes (FCX) are studied using high-level multireference configuration interaction calculations. Although the choice of the basis set and spin-orbit effects have a minor effect on calculated energies, scalar relativistic effects are significant for heavyFCX. These comprehensive results shed light on the nature of FCX.

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      Thermodynamic and kinetic study of ibuprofen with hydroxyl radical: A density functional theory approach (pages 74–83)

      Ruiyang Xiao, Matthew Noerpel, Hoi Ling Luk, Zongsu Wei and Richard Spinney

      Article first published online: 22 JUL 2013 | DOI: 10.1002/qua.24518

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      Ibuprofen is a non-steroidal anti-inflammatory and analgesic that is commonly presecribed. This study theoretically examines the hydroxyl radical oxidation pathways of S-ibuprofen using DFT, and proposes three possible pathways for the OH oxidation of ibuprofen, OH addition, H abstraction, and nucleophilic attack on the carbonyl group. The calculated oxidation sites compare favorably to the experimentally determined product distributions. Reaction rates are theoretically calculated and agree well with the experimental values.

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