International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 17

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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  • Current Issue:September 5, 2014

    Volume 114, Issue 17

    Special Issue: VIIIth Congress of the Internationa...

  • August 15, 2014

    Volume 114, Issue 16

    Special Issue: VIIIth Congress of the Internationa...

  • 5 August 2014

    Volume 114, Issue 15

    Special Issue: VIIIth Congress of the Internationa...

  • 15 July 2014

    Volume 114, Issue 14

  • 5 July 2014

    Volume 114, Issue 13

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Recently Published Articles

  1. Effective resistances for ladder-like chains

    Angeles Carmona, Andres M. Encinas and Margarida Mitjana

    Article first published online: 24 JUL 2014 | DOI: 10.1002/qua.24740

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    In the context of organic Chemistry, it is of interest to have good parameters that can discriminate between molecules with similar shape but different structural properties. In recent years, some new parameters have been considered, for instance, effective resistances and Kirchhoff index (the sum of the effective resistances). In this work, a closed formula for the Kirchhoff index of some (molecular) graphs is presented by reinterpreting these graphs as perturbation of a path.

  2. Best molecular multiple quantum bit for the diatomic molecular quantum computer using potassium nitride and calcium nitride through vibrational progression

    Keisaku Ishii

    Article first published online: 18 JUL 2014 | DOI: 10.1002/qua.24736

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    The potential of KN and CaN as molecular multiple quantum bit for diatomic molecular quantum computers (DMQC) are investigated and supported in this work. Full-CI quantum chemistry calculations of large biological systems are imagined as goal for the realization of DMQC and its application in chemical modeling.

  3. Time-dependent molecular fields created by the interaction of an external electromagnetic field with a molecular system

    Michael Baer

    Article first published online: 15 JUL 2014 | DOI: 10.1002/qua.24734

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    When an external, time-dependent field interacts with a molecular system various phenomena take place. Concentrating on a region close enough to a point of conical intersection, this so-called “Molecular Field” field appears to be formed on one hand by Field-Dressed nonadiabatic coupling terms and on the other by scalar potential formed by the dipole-interaction with an external field.

  4. Investigation of dephasing in an open quantum system under chaotic influence via a fractional Kohn–Sham scheme

    Timothy Ganesan

    Article first published online: 12 JUL 2014 | DOI: 10.1002/qua.24735

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    The dephasing of interacting many-electron systems under chaotic influence is an unexplored complex phenomenon. An effort toward a more complete theoretical understanding of its dynamics is performed using fractional formulations. Using this approach, some interesting insights are uncovered and these findings are examined in detail.

  5. A DFT study of reactions of methyldiazonium ion with DNA/RNA nucleosides: Investigating effect of sugar moiety on methylation pattern of bases

    Kanika Bhattacharjee and Pradeep Kumar Shukla

    Article first published online: 8 JUL 2014 | DOI: 10.1002/qua.24733

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    The alkylation reaction of DNA and RNA is of particular interest as it has been linked to mutation and cancer. Alkylation patterns depend on the alkylating agents, the position in DNA/RNA and on whether DNA is single- or double-stranded. Density functional theory calculations show how the methylation pattern of bases in DNA nucleosides differs from those in RNA nucleosides when they are exposed to methyldiazonium ion