International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 11

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. H-bonding and stacking interactions between chloroquine and temozolomide

    Okuma Emile Kasende, Vincent de Paul N. Nziko and Steve Scheiner

    Article first published online: 29 APR 2016 | DOI: 10.1002/qua.25152

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    Temozolomide and chloroquine each contain an aromatic system conjoined with appending groups capable of forming strong H-bonds. The most important factor in the structure of heterodimers is the dispersion force between the two stacked aromatic systems. The strong intermolecular H-bonds formed by a secondary minimum of the chloroquine monomer with temozolomide can favor this heterodimer over one including the global minimum of chloroquine.

  2. Comparison of one-parameter and linearly scaled one-parameter double-hybrid density functionals for noncovalent interactions

    Feng Yu and Ling-Xiao Fu

    Article first published online: 21 APR 2016 | DOI: 10.1002/qua.25151

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    As fifth rung approaches in density functional theory, double-hybrid density functionals are seen as efficient methods for electronic structure computations. These functionals are potentially promising for the treatment of non-covalent interactions because they contain nonlocal second-order perturbative energy terms, although correction terms are still sometimes needed. A benchmark study of one-parameter and linearly scaled one-parameter double-hybrid density functionals suggests that 1DH-PWB95-NC and LS1DH-PWB95-NC are the more suitable of these approaches for studying non-covalent interactions.

  3. Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory

    Pouya Partovi-Azar, Matthias Berg, Simone Sanna and Thomas D. Kühne

    Article first published online: 20 APR 2016 | DOI: 10.1002/qua.25150

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    A new parametrization for the quantum harmonic oscillator model to compute corrections due to the van der Waals interactions in density functional theory is proposed in this work. It is demonstrated that the improved parametrization substantially improves the agreement with experimental and theoretical reference values. Due to the fact that the present scheme can be seamlessly integrated into existing electronic structure codes, this development open the door to routinely compute the van der Waals interactions in the framework of density functional theory calculations.

  4. Advances in DFT (page 801)

    Á. Nagy

    Article first published online: 19 APR 2016 | DOI: 10.1002/qua.25138

  5. Benchmarking compressed sensing, super-resolution, and filter diagonalization

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

    Article first published online: 15 APR 2016 | DOI: 10.1002/qua.25144

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    Three methods for reconstructing a signal, e.g. in NMR, that beat the Nyquist limit in presence of prior information are discussed in terms of their successes, failures and characteristics. Compress sensing, super-resolution, and filter diagonalization are modern signal processing algorithms, but, despite their potential, they have not been yet widely adopted in chemistry.

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