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. Electronic transition dipole moment: A semi-biorthogonal approach within valence universal coupled cluster framework

    Debarati Bhattacharya, Nayana Vaval and Sourav Pal

    Article first published online: 22 APR 2014 | DOI: 10.1002/qua.24691

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    The transition dipole moment is an important property to accurately describe molecular optical spectra. The presented semi-biorthogonal approach to evaluate dipole strengths (square of electronic transition dipole moments) and oscillator strengths within Fock-space multireference coupled cluster framework requires lower computational effort than the biorthogonal approach without compromising on the accuracy.

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    Enzymatic “tricks”: Carboxylate shift and sulfur shift

    Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Natércia F. Brás, Pedro A. Fernandes and Maria J. Ramos

    Article first published online: 22 APR 2014 | DOI: 10.1002/qua.24689

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    The carboxylate-shift and the sulfur-shift mechanisms are “tricks” that allow enzymes to undergo a fast and controlled process for ligand entrance and exit without requiring high Gibbs activation barriers and maintaining the metal coordination number almost constant through the catalytic process.

  3. Electronic quantum trajectories in a quantum dot

    Ciann-Dong Yang and Shih-Ming Huang

    Article first published online: 22 APR 2014 | DOI: 10.1002/qua.24692

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    Under quantum commensurability condition, electronic quantum trajectories in a quantum dot are found to be stationary like a standing wave, whose presence increases the electrical resistance. The number of waves distributed on the circumference of the quantum dot can be controlled by the applied magnetic field. The quantum trajectory method elucidates how the electrical resistance of a quantum dot changes with respect to the applied magnetic field and temperature.

  4. 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.

  5. 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.