International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 2

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. You have free access to this content
    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.

  2. A theoretical investigation on palladium-catalyzed one-pot coupling of aryl iodides, alkynes, and amines through C[BOND]N bond cleavage for the synthesis of indole derivatives

    Nan Lu and Huatian Wang

    Article first published online: 13 DEC 2014 | DOI: 10.1002/qua.24842

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    Density Functional Theory provides insight into the pathways for C-N bond cleavage and amination catalyzed by cyclopentadiene–phosphine ligand – Palladium complexes (L1Pd0). The role of Pd is affected by the coordination ability of different oxidation state. The high selectivity of ligant L1 can be explained in terms of different electron distribution in C-N bond cleavage and amination steps.

  3. Quantum control of electron-proton symmetry breaking in dissociative ionization of H2 by intense laser pulses

    Mohammad Noh Daud, Huizhong Lu, Szczepan Chelkowski and Andre D. Bandrauk

    Article first published online: 13 DEC 2014 | DOI: 10.1002/qua.24845

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    Dissociative ionization of H2 has been a subject of considerable interest in recent years. Intense few-cycle laser pulses provide dependable control over carrier-envelope phase, offering a systematic control of electrons localization during laser dissociation of molecules. This article discusses the breakup of the H2 into proton, electron and hydrogen atom. The direction of the emitted electron can be controlled by quantum simulations, moving in the opposite direction of the proton emission.

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    Orbital entanglement in quantum chemistry

    Katharina Boguslawski and Paweł Tecmer

    Article first published online: 13 DEC 2014 | DOI: 10.1002/qua.24832

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    Quantum information theory provides tools to quantify the interaction of orbitals and allows us to measure the correlation between orbital pairs beyond the qualitative picture of molecular orbital theory. Orbital entanglement offers an alternative perspective to well-established concepts in chemistry and facilitates an understanding of electronic structures and how they change in chemical processes.

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    Economical basis sets and their uses in ab initio calculations

    Rui-Qin Zhang and Wen-Jie Fan

    Article first published online: 8 DEC 2014 | DOI: 10.1002/qua.24830

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    The roles of the particular functions composing a basis set, including the polarization and diffuse functions, as well as the nature and environment of each atom in a molecule need to be considered to choose the most appropriate basis in ab initio calculations. The number and level of basis functions required to describe an atom should increase from left to right in terms of its appearance in the periodic table and the relative increase in electronegativity.