International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 3

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. XMVB 2.0: A new version of Xiamen valence bond program

    Zhenhua Chen, Fuming Ying, Xun Chen, Jinshuai Song, Peifeng Su, Lingchun Song, Yirong Mo, Qianer Zhang and Wei Wu

    Article first published online: 20 DEC 2014 | DOI: 10.1002/qua.24855

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    A new version of Xiamen Valence Bond program, XMVB 2.0, is described in this article. In XMVB 2.0, several newly developed algorithms for orbital optimization in Valence Bond (VB) SCF framework are released. Newly implemented ab initio VB methods, such as VBSCF(CAS), icVBPT2, VBPCM, VBECP, and DFVB are also presented. Finally, test calculations of several planar arenes with up to 18 active electrons are performed with XMVB 2.0.

  2. Dynamical entanglement of stretching–stretching and stretching–bending vibrations in SO2

    Liangjun Zhai and Yujun Zheng

    Article first published online: 17 DEC 2014 | DOI: 10.1002/qua.24848

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    The stretching–stretching and stretching–bending vibrations in the triatomic molecule SO2 are investigated as possible building blocks of a bipartite qubit system. The remaining stretching or bending vibrational mode is one resource of intramolecular decoherence. Because of the strong coupling between vibrational modes in SO2, the decoherence process of stretching–bending vibrations is very serious. The stretching–stretching vibrational entanglement is estimated to be more robust, and thus more suitable for the construction of qubits.

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    Toward the construction of parameter-free doubly hybrid density functionals

    Neil Qiang Su and Xin Xu

    Article first published online: 17 DEC 2014 | DOI: 10.1002/qua.24849

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    Doubly hybrid functionals present a new class of density functionals, which encompass the nonlocal orbital-dependent components not only in the exchange part but also in the correlation. Most current doubly hybrid functionals contain fitting parameters that are optimized against benchmark datasets, leading to generally good accuracies for the main group chemistry. However, more efforts shall be made toward the construction of parameter-free doubly hybrid functionals and the minimization of fractional charge and fractional spin errors.

  4. A comprehensive study of the solvent effects on the cycloaddition reaction of diethyl azodicarboxylate and ethyl vinyl ether: Efficient implementation of QM and TD-DFT study

    Mohammad Khavani and Mohammad Izadyar

    Article first published online: 17 DEC 2014 | DOI: 10.1002/qua.24853

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    Parallel implementation of different methods of quantum mechanical and time-dependent DFT calculations provides an interesting new approach through which the investigation of the solvent effects on the reaction kinetics, excitation energies and some other aspects of the reaction is possible.

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    Theoretical investigation of NH3-SCR processes over zeolites: A review

    Yu Mao, Hai-Feng Wang and P. Hu

    Article first published online: 13 DEC 2014 | DOI: 10.1002/qua.24844

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    The selective catalytic reduction of NOx compounds with NH3 as reductant is a popular research topic. Zeolites have been proven to be efficient catalysts for this process. However, due to their structural complexity, the intrinsic mechanism of this reaction is still not well understood. This review provides a summary of the latest efforts to shine a light into this process using quantum chemical methods.

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