International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 8

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Molecular design of corrole-based D-π-A sensitizers for dye-sensitized solar cell applications

    Malladi Srikanth, Garikapati Narahari Sastry and Yarasi Soujanya

    Article first published online: 4 MAR 2015 | DOI: 10.1002/qua.24888

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    Dye-sensitized solar cells based on corrole analogues have desirable photochemical properties but display poor light to current conversion efficiencies. Lack of charge directionality toward anchoring groups was found to be a plausible reason for the poor efficiencies of these systems, which enabled researchers to fine-tune the electronic and optical properties of new D-π-A type cells, and verify their efficiency on TiO2 surfaces.

  2. 609A fast charge-Dependent atom-pairwise dispersion correction for DFTB3

    Riccardo Petraglia, Stephan N. Steinmann and Clemence Corminboeuf

    Article first published online: 26 FEB 2015 | DOI: 10.1002/qua.24887

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    dDMC is a novel atom-pairwise dispersion correction that is compatible with self-consistent charge density functional tight binding (SCC-DFTB). dDMC relies upon the use of Mulliken charges that are readily available from the DFTB computations at no additional cost. The performance of dDMC is validated on series of examples targeting energies, geometries and molecular dynamic trajectories of π-π stacked motifs featuring sulfur-containing molecules that are known to be especially challenging for DFTB.

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    Modeling absorption and fluorescence solvatochromism with QM/Classical approaches

    Benedetta Mennucci

    Article first published online: 26 FEB 2015 | DOI: 10.1002/qua.24889

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    Solvatochromism is a very complex phenomenon which manifests the modifications induced in the electronic states of molecular systems by the environment. Nowadays, solvatochromism can be successfully simulated with multiscale approaches combining a quantum mechanical description of the chromophoric probe and classical models for the environment.

  4. An extensive study of transformation of the diatomics Hamiltonian operator from laboratory- to body-fixed frame (pages 510–522)

    Reza Islampour and Mahsasadat Miralinaghi

    Article first published online: 21 FEB 2015 | DOI: 10.1002/qua.24881

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    The quantum-mechanical formulation, in a unified manner, of the separation of the molecular motions of diatomic molecules is a necessary condition for understanding the fine structure of their spectra. To this aim, Hamiltonians can be expressed in either laboratory-fixed (LF) or body-fixed (BF) Cartesian frame. The LF frame Hamiltonian operator of the diatomic molecule can be transformed into its BF frame counterpart by two methods.

  5. Bound and scattering states for a hyperbolic-type potential in view of a new developed approximation (pages 529–534)

    Oktay Aydoğdu and Hilmi Yanar

    Article first published online: 21 FEB 2015 | DOI: 10.1002/qua.24886

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    Bound and scattering properties of a diatomic/polyatomic molecule are mostly described by considering hyperbolic-type potentials. In this context, a theoretical investigation of bound and scattering solutions of the Schrödinger equation is reported. An approximation that eliminates the centrifugal term is introduced to obtain the most accurate theoretical result. The newly developed approximation yields nearly-exact bound and scattering values for molecules.