International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 11

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Hohenberg–Kohn theorems in the presence of magnetic field

    Andre Laestadius and Michael Benedicks

    Article first published online: 18 APR 2014 | DOI: 10.1002/qua.24668

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    The Hohenberg–Kohn theorem in the presence of a magnetic field either uses the total current density or the paramagnetic current density. The degenerate ground-state eigenspace is determined by the particle density and the paramagnetic current density. Moreover, using instead the total current density as data, it is proven that the electrostatic potential in a Hamiltonian is determined for a fixed magnetic field.

  2. Double hybrid density-functional theory using the coulomb-attenuating method

    Yann Cornaton and Emmanuel Fromager

    Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24682

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    The use of Coulomb attenuation within hybrid time-dependent density-functional theory (DFT) became popular in recent years in particular for modeling charge transfer excitations. In such an approach, the correlation energy is entirely described with a density functional. Rigorous multideterminantal extensions based on many-body perturbation theory are proposed in this work, to obtain more accurate correlation energies. The resulting Coulomb attenuating double hybrid DFT method gave promising results for rare-gas dimers.

  3. Rational design of outer-expanded purine analogues as building blocks of DNA-based nanowires with enhanced electronic properties

    Haiying Liu, Genqin Li, Peng Zhao, Gang Chen and Yuxiang Bu

    Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24690

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    As natural DNA bases show limitations for direct application in molecular electronics, a novel design of DNA-based nanowires is proposed using outer-expanded purine analogues with aromatic ring at the N7-C8 site into natural G and A bases from the outside. DFT calculations combined with molecular dynamics reveals that these analogues not only preserve the initial sizes of native purine bases but also enhance their electronic properties, thus making them suitable for DNA-based electronics.

  4. Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths

    Neetha Mohan and Cherumuttathu H. Suresh

    Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24688

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    Hybrid methods viz. MP4//MP2, MP4//M06L, and CCSD(T)//MP2 yield accurate binding energies for hydrogen, halogen, and dihydrogen bonded complexes with accuracy close to the more expensive W1BD and CCSD(T) calculations. Monovalent cations exhibit significant enhancing effect on the strength of hydrogen bonds promoting them from weak to medium and from medium to strong regimes.

  5. NLO-X (X = I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties

    Diego Paschoal, Marcello F. Costa and Hélio F. Dos Santos

    Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24678

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    Accurate prediction of electrical properties responsible for nonlinear response is essential to speed up the designing of new molecular building blocks. The paper presents new basis sets constructed for ab initio calculation of higher order polarizabilities at affordable cost. These new basis sets (NLO-X) might be applied for large organic molecules.