International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 15

5 August 13

Volume 113, Issue 15

Pages i–iv, 1885–1955

  1. Cover Image

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    3. Full Papers
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      Cover Image, Volume 113, Issue 15 (pages i–ii)

      Version of Record online: 18 JUN 2013 | DOI: 10.1002/qua.24498

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      Structural and electronic properties of a molecule dictate their potential photochemical activity. Generally, time-dependent density functional theory (TD-DFT) and DFT are used to calculate charge-transfer properties and conformation of the ground-state structure of these molecules. In the work by Michael B. Tsinberg, Rohith Chindam, and Jonathan D. Gough on page 1949 these methods are effectively applied to the study of excited-state properties and the ground-state structure of indolylfulgides. The degree of spatial overlap of the occupied and virtual molecular orbitals involved in the S1 transition quantitatively assessed their charge-transfer character and is qualitatively useful in measuring their photochromic activity. The cover image shows an indolylfulgide and one of the molecular orbitals important for assessing its photochromic activity.

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      Inside Cover, Volume 113, Issue 15 (pages iii–iv)

      Version of Record online: 18 JUN 2013 | DOI: 10.1002/qua.24499

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      Organic photovoltaic devices, schematically shown in the bottom left of the cover image, are gaining popularity as alternatives to more expensive inorganic photovoltaics. The active layers in these cells are most commonly composed of a polymer (donor) and fullerene (acceptor) blend. The work by Christopher Arntsen, Randa Reslan, Samuel Hernandez, Yi Gao, and Daniel Neuhauser on page 1885 presents a simple method for efficiently calculating electron transfer in large molecules and applies it to various fullerene derivatives, which are the most popular electron acceptors in organic photovoltaic devices. PCBM, shown in the top right of the image, represents one of the most notable examples of this class of molecules.

  2. Full Papers

    1. Top of page
    2. Cover Image
    3. Full Papers
    1. Direct delocalization for calculating electron transfer in fullerenes (pages 1885–1889)

      Christopher Arntsen, Randa Reslan, Samuel Hernandez, Yi Gao and Daniel Neuhauser

      Version of Record online: 20 FEB 2013 | DOI: 10.1002/qua.24409

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      The study presents a simple and efficient method for calculating electron transfer in large organic dimers (fullerenes here). The method uses a potential, applied directly to the Fock matrix, to delocalize the frontier orbitals over a dimer. The electron transfer rates are then calculated using a Marcus theory formalism.

    2. A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes (pages 1890–1898)

      Bojana D. Ostojić, Slobodan Mišić and Dragana S. Đorđević

      Version of Record online: 22 FEB 2013 | DOI: 10.1002/qua.24414

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      Trimethylnaphthalenes (TMNs) are widespread pollutants. This article takes a look at the flexibility of TMNs aromatic rings, which is related to their binding to the cavity of enzymes. TMNs can change their conformation easily and calculations reveal a linear relationship between the averaged rigidity constant and the relative energy for planar TMNs. An inverse relationship between the anisotropy of the polarizability and the area of the rings in planar TMNs and dimethylnaphthalenes also is found.

    3. Performance of numerical atom-centered basis sets in the ground-state correlated calculations of noncovalent interactions: Water and methane dimer cases (pages 1899–1918)

      Maxim Zakharov

      Version of Record online: 17 FEB 2013 | DOI: 10.1002/qua.24407

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      Basis-set effects are a notorious source of error in quantum-chemical computations. The use of analytical Gaussian atomic-centered basis sets is commonplace due to their computational convenience. An alternative approach: the numerical atomic-centred basis sets (NAO), can provide greater flexibility but should be used with caution in correlated calculations. Using water and methane dimers as model systems, this article benchmarks NAOs and suggests strategies that take full advantage of their numerical construction procedure.

    4. Molecular dynamics simulation of nonsteroidal antiinflammatory drugs, naproxen and relafen, in a lipid bilayer membrane (pages 1919–1930)

      Abbas Yousefpour, Sepideh Amjad Iranagh, Yousef Nademi and Hamid Modarress

      Version of Record online: 22 FEB 2013 | DOI: 10.1002/qua.24415

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      Nonsteoridal antiinflammatory drugs, such as naproxen and relafen, are commonly prescribed in a variety of pathologies. This article studies relafen and its mixture with naproxen, which is compared to naproxen in charged and neutral forms. The effect of level of these drugs' dosage on their diffusion coefficients, electrostatic potentials, hydrogen bond formations, order parameters, mass densities, and radial distribution functions are studied. It is found that a maximal diffusion coefficient must exist at some intermediate levels of dosage.

    5. Removal of 4-chlorophenol using graphene, graphene oxide, and a-doped graphene (A = N, B): A computational study (pages 1931–1939)

      Diego Cortés Arriagada, Luís Sanhueza and Kerry Wrighton

      Version of Record online: 22 FEB 2013 | DOI: 10.1002/qua.24416

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      4-chlorophenol (4-CP) is an organic pollutant, frequently discharged in industrial wastewater, with high toxic/mutagenic activity. Graphene has shown its utility in the removal of 4-CP. This article discusses if the use of graphene oxide and doped graphene would further improve the adsorption process and thus these materials represent an advantage over pristine graphene in the elimination process of 4-CP.

    6. A theoretical study of the effects of transition metal dopants on the adsorption and dissociation of hydrogen on nickel clusters (pages 1940–1948)

      Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Hiroshi Mizuseki and Yoshiyuki Kawazoe

      Version of Record online: 26 FEB 2013 | DOI: 10.1002/qua.24418

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      Dopant atoms can play an important role in enhancing chemisorption on Ni clusters doped with late transition metal atoms. Molecular hydrogen physisorption occurs at the vertex atom with a low coordination number. This is mainly due to the interaction between the s orbital of H2 and the LUMO orbital of the clusters. The dopant determines the shape of LUMO orbital and the approach of H2 molecule. Furthermore, a charge transfer is found between the cluster and the H2 molecule which stabilizes the physisorption.

    7. Structural and charge-transfer properties of indolylfulgides (pages 1949–1955)

      Michael B. Tsinberg, Rohith Chindam and Jonathan D. Gough

      Version of Record online: 5 MAR 2013 | DOI: 10.1002/qua.24421

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      The structural and electronic properties of a photochromic molecule dictate their photochemical activity. This communication assesses the efficacy of DFT and TD-DFT model the charge-transfer properties of the vertical excitations and the conformation of the ground-state structures of six model indolylgulgides. The use of meta-hybrid functionals (M06 family) are recommended in both structure and charge-transfer calculations for accuracy and consistency of results.