International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 15

Impact Factor: 2.92

ISI Journal Citation Reports © Ranking: 2016: 12/100 (Mathematics Interdisciplinary Applications); 12/35 (Physics Atomic Molecular & Chemical); 58/145 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. First-principles examination of low tolerance factor perovskites

    Sung Gu Kang

    Version of Record online: 27 JUN 2017 | DOI: 10.1002/qua.25420

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    Perovskites are generally formed in the non-polar Pnma phase. First-principles modeling shows how perovskites having a low tolerance factor exhibit ferroelectric instabilities in artificially constrained Pnma phase. A less coordinated A-site environment in low tolerance factor acted critically on the ferroelectric behavior to optimize A-site cation environment by an out-of-plane ferroelectric distortion.

  2. Confinement effects on the electronic structure of M-shell atoms: A study with explicitly correlated wave functions

    Francisco J. Gálvez, Enrique Buendía and Antonio Sarsa

    Version of Record online: 26 JUN 2017 | DOI: 10.1002/qua.25421

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    The effects of pressure on the level scheme of atoms of the M shell are studied. The atom is enclosed in a spherical hard-wall potential and the corresponding Schrödinger equation is solved obtaining the electronic terms under confinement. Electronic correlations are included. Pressure leads to level crossings that are explained in terms of the competition between the 3s, 3p, and 3d orbitals. Confinement changes the filling order of the electronic orbitals modifying the atomic spectrum

  3. The chemical bonding and spectral assignments of rhodium(III)-catalyzed closo-dodecaborate complexes: Ab initio study

    Xiaojun Li, Xiaohui Yang, Hongjiang Ren, Ping Sun and Zhenhua Fang

    Version of Record online: 23 JUN 2017 | DOI: 10.1002/qua.25422

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    The rhodium(III)-catalyzed closo-dodecaborate (RhCD) complex can be stabilized by two H-bridged 3c-2e σ-bonds (B-H-Rh triangles), in which the hybridization of B-2p and Rh-4d states is highlighted, and exhibit the large dissociation energy (5.96 eV) and HOMO–LUMO energy gap (2.90 eV). The theoretical calculations reproduce well the main experimental IR spectrum, and the characteristic peaks are properly assigned.

  4. Magnesium sulfate against oxidative damage of membrane lipids: A theoretical model

    Miguel Fernández, Reinaldo Marín, Fulgencio Proverbio, Delia I. Chiarello and Fernando Ruette

    Version of Record online: 23 JUN 2017 | DOI: 10.1002/qua.25423

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    The role of magnesium sulfate as an inhibitor of lipid peroxidation by free radical is clarified by theoretical analysis. The antioxidant effect of MgSO4 is explained by the formation of contact ion pairs near to the membrane head groups and by OH interactions with Mg+2. The high OH reactivity is diminished after the formation of Mg[BOND]OH bond due to electron spin density redistribution on inline image oxygen atoms. This increases the free radical stability by resonance.

  5. Quantitative investigation of local electric field through absorption spectrum in dye-sensitized solar cells: Atomistic simulations

    Yan Zhang

    Version of Record online: 23 JUN 2017 | DOI: 10.1002/qua.25411

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    Modulated external electric fields are applied to sensitized systems coupling with built-in heterointerfacial electric field, to induce an absorption band shift. The nature of built-in interfacial electric field (e.g., direction vector) can be investigated quantitatively on the basis of the successful establishment of the quantitative relationship between the heterointerfacial electric field and absorption spectrum of adsorbed dye molecule, Stark effect equation.