International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 19

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Theoretical study of metal-free organic dyes based on different configurations for efficient dye-sensitized solar cells

    Parnian Ferdowsi and Javad Mokhtari

    Version of Record online: 24 AUG 2016 | DOI: 10.1002/qua.25230

    Thumbnail image of graphical abstract

    Considering different solar dyes configuration, four novel metal-free organic dyes are designed and theoretically investigated. Phenoxazine, thiophene and cyanovinylene linkers, and cyanoacrylic acid act as electron donor, inline image-conjugation bridge, and electron acceptor, respectively. Density functional theory and time-dependent density functional theory calculations provide deeper insight into the geometrical and electronic properties of sensitizers.

  2. How different is pyrimidine as a core component of DNA base from its diazine isomers: A DFT study?

    Subhojyoti Chatterjee and Feng Wang

    Version of Record online: 22 AUG 2016 | DOI: 10.1002/qua.25229

    Thumbnail image of graphical abstract

    The question why nature chooses pyrimidine as a core component of DNA bases over other diazine isomers, that is, pyrazine and pyridazine, requires an investigation at the molecular level. In addition to being the most stable isomer, pyrimidine possesses unique properties including a single absorption band in the region of 200–300nm UV-Vis spectrum and s-like HOMO. Pyrimidine is also the preferred structure in the energy decomposition analyses with the favorite N[BOND]C[BOND]N bond revealed by graph theory.

  3. Response to: “Comment on benchmarking compressed sensing, super-resolution, and filter diagonalization”

    Thomas Markovich, Samuel M. Blau, Jacob N. Sanders and Alán Aspuru-Guzik

    Version of Record online: 17 AUG 2016 | DOI: 10.1002/qua.25220

  4. The electron delocalization range in stretched bonds

    Arshad Mehmood and Benjamin G. Janesko

    Version of Record online: 17 AUG 2016 | DOI: 10.1002/qua.25225

    Thumbnail image of graphical abstract

    Electron delocalization is fundamental to chemical bonding. Electron delocalization range function EDR ( inline image) quantifies the degree to which electrons at point inline image in a calculated wavefunction delocalize over distance d. The EDR illustrates electron localization in compressed bonds as well as delocalization, fractional occupancy, and left-right correlation in stretched bonds. The EDR also shows how simple mean-field theories over-delocalize stretched bonds, a delocalization error that is fixed in accurate multireference calculations.