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. Interaction of Mo(CO)6 and its derivative fragments with the Cu(001) surface: Influence on the decomposition process

    Céline Dupont, Xiaowen Wan, Mikhail Petukhov and Peter Krüger

    Article first published online: 30 JUL 2014 | DOI: 10.1002/qua.24744

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    Nano-controlled deposits with metal organic precursor molecules have a wide field of applications such as microelectronics or catalysis. For optimal control, understanding the interaction between the substrate and the precursor is mandatory. In this context, a theoretical study on the adsorption of molybdenum hexacarbonyl and its unsaturated fragments on a copper substrate is reported, revealing details of the adsorbate-substrate interaction, and thermodynamic insights in carbonyl decomposition.

  2. A first principle study of adsorption of two proximate nitrogen atoms on graphene

    Babita Rani and Keya Dharamvir

    Article first published online: 25 JUL 2014 | DOI: 10.1002/qua.24741

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    Understanding the details of the interaction of atomic nitrogen impurities with graphene is very important for optimizing the graphene doping process and control the process of incorporation of nitrogen in the sheet, which in turn affects the electronic properties of the material. Theoretical calculations allow the exploration of various configurations for two nitrogen adatoms on graphene, and estimate their relative structural stability and electronic structure.

  3. 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.

  4. 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.

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    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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    The interaction between the Born Oppenheimer non-adiabatic coupling terms (NACT) and an external electromagnetic field, at the vicinity of a conical intersection, is treated. It is shown that such an interaction results in a Wave Equation, for each component of the NACTs:

    In these equations c is the velocity of light, inline image is the time-dependent potential exerted by the dipole interaction with an external field and p and q are any two Cartesian coordinates (the extension to a larger number of coordinates is straightforward).