International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 6

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Reaction mechanisms of methanol oxidation by FeIVO biomimetic complex

    Junfeng Zhao, Xiaoli Sun, Xuri Huang and Jilai Li

    Article first published online: 5 FEB 2016 | DOI: 10.1002/qua.25090

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    Theoretical work has provided fundamental mechanistic insights in the bond activation and cleavage reactions in methanol by iron-oxo compounds. The conversion of methanol to formaldehyde by an iron-oxo complex is now studied by density functional theory to obtain information on possible reaction pathways, energies, and the selectivity of C-H and O-H bond activation, as well as the electronic transfer behavior and ligand effect.

  2. First principles study of O2 dissociation on Pt(111) surface: Stepwise mechanism

    Rui Li, Haibo Li and Jifeng Liu

    Article first published online: 5 FEB 2016 | DOI: 10.1002/qua.25095

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    Density functional theory calculations provide insight into the stepwise dissociation pathways of O2 on a Pt(111) surface. Calculations reveal that water co-adsorption has little influence on dissociation. However, dissociation is facilitated when water molecules participate in the reaction by donating protons to oxygen. Proton migration and oxygen dissociation are found to happen concertedly.

  3. Electron dynamics with real-time time-dependent density functional theory

    Makenzie R. Provorse and Christine M. Isborn

    Article first published online: 5 FEB 2016 | DOI: 10.1002/qua.25096

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    Real-time time-dependent density-functional theory (RT-TDDFT) is a potentially powerful method for simulating the electron dynamics of atoms, molecules, and complex chemical systems. An overview of applications, theory, and cause for caution when using the RT-TDDFT method is provided here. Some simple examples are presented, including cases of qualitatively incorrect behavior due to the common adiabatic approximation.

  4. Relevance of semi-core-valence interaction for exact exchange calculations for group IVA, IIIA–VA, and IIB–VIA semiconductors

    Eberhard Engel

    Article first published online: 5 FEB 2016 | DOI: 10.1002/qua.25092

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    The Kohn–Sham band gaps of fourth and fifth row group IVA, IIIA–VA, and IIB–VIA semiconductors obtained with exact exchange density functional calculations show a substantial variation: pseudopotential (PP) results differ from each other and from all-electron data beyond the accepted error of the PP approach. In this article it is shown that only PP valence spaces including the complete semi-core shell lead to accurate band structures for group IIB, IIIA, and IVA elements and why inclusion of only the d-states is not sufficient.

  5. A post-HF study on the halogen bonding interaction of pyrene with diatomic halogen molecules

    Berkay Sütay, Mine Yurtsever and Ersin Yurtsever

    Article first published online: 2 FEB 2016 | DOI: 10.1002/qua.25091

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    Pyrene is chosen as a model for graphene-like surfaces to allow the rigorous theoretical treatment of its interaction with halogen molecules. SCS-MP2 calculations, including relativistic corrections, offer insight on the nature of the halogen bonding, polarization effects, vibrational bound states, and molecular orbitals in these weakly bound van der Waals complexes.

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