International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 19

5 October 13

Volume 113, Issue 19

Pages i–iv, 2181–2250

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Tutorial Review
    4. Full Papers
    1. You have free access to this content
      Cover Image, Volume 113, Issue 19 (pages i–ii)

      Article first published online: 20 AUG 2013 | DOI: 10.1002/qua.24530

      Thumbnail image of graphical abstract

      The effect of substituting doping 3d transition-metal (TM) atoms into a zinc oxide (ZnO) monolayer is theoretically studied by Juan Ren, Hong Zhang, and Xinlu Cheng on page 2243. Furthermore, the doping of Cr, Mn, Fe, Co, Ni, and Cu atoms can induce magnetization, whereas there is no magnetism in the Sc-, Ti-, and V-doped ZnO monolayer. The results are expected to help in the design of spintronic devices based on a ZnO material.

    2. You have free access to this content
      Inside Cover, Volume 113, Issue 19 (pages iii–iv)

      Article first published online: 20 AUG 2013 | DOI: 10.1002/qua.24531

      Thumbnail image of graphical abstract

      Interactions of gold with DNA and its components constitute an important area of research in the development of potential miniature devices and biotechnology. The interactions between x-Guanine (xG) and gold nanoclusters (Aun) are studied theoretically using density functional theory by Laibin Zhang, Tingqi Ren, Xiuqin Yang, Liuzhu Zhou, and Xiaoming Li on page 2234. The binding modes, interaction strength, and charge-transfer properties of different Aun–xG complexes are investigated. The top of the image shows the gold clusters considered in the work and the x-Guanine is located in the center, on which red dashed circles indicate the possible binding sites. The most stable Aun–xG complexes are shown around x-Guanine.

  2. Tutorial Review

    1. Top of page
    2. Cover Image
    3. Tutorial Review
    4. Full Papers
    1. You have free access to this content
      Comparison of various types of coherence and emergent coherent systems (pages 2181–2199)

      Richard H. Squire, Norman H. March, Rebecca A. Minnick and Richard Turschmann

      Article first published online: 2 APR 2013 | DOI: 10.1002/qua.24423

      Thumbnail image of graphical abstract

      Coherence in molecular systems has evolved considerably since the fundamental insights of London and Penrose and Onsager and the first “cold atom” studies of the 1990s. This article provides a comprehensive review of the most important examples of coherent systems, from Bose–Einstein condensates, to superfluidity, to “cold” atomic gases. The role of coherence in the highly efficient energy transfer in photosynthesis and possible new models for it are also discussed.

  3. Full Papers

    1. Top of page
    2. Cover Image
    3. Tutorial Review
    4. Full Papers
    1. Plasmon resonances and plasmon-induced charge transport in linear atomic chains (pages 2200–2205)

      Hong Zhang and Haifeng Yin

      Article first published online: 29 MAR 2013 | DOI: 10.1002/qua.24426

      Thumbnail image of graphical abstract

      For a large linear hydrogen chain, generally, in the longitudinal excitation, there are high-energy resonances and a large low-energy resonance. As the interatomic distance decreases, the current response shows a gradual transition from insulator to metal. The current enhancement mainly depends on the local field enhancement associated with plasmon excitation, and the enhanced electron delocalization effect as a result of the decrease of the interatomic distance.

    2. Theoretical characterization of hydrogen pentoxide, H2O5 (pages 2206–2212)

      Pablo A. Denis

      Article first published online: 20 MAR 2013 | DOI: 10.1002/qua.24432

      Thumbnail image of graphical abstract

      Hydrogen polyoxides present challenges for theoretical chemists because of their highly correlated nature. A combination of high-level quantum chemical approaches is employed to study the structure, enthalpy of formation, and infrared spectrum of hydrogen pentoxide. The results are intended to motivate and help experimentalists with the detection and characterization of H2O5.

    3. Structures, energetics, and isomerism of [Be,C,O,S]: Stability of triply bonded sulfur (pages 2213–2219)

      Chen Guo, Zhong-Hua Cui and Yi-Hong Ding

      Article first published online: 16 MAR 2013 | DOI: 10.1002/qua.24433

      Thumbnail image of graphical abstract

      Despite the existence of carbon disulfide, sulfur exhibits a low tendency to form multiple bonds in its molecules. However, a rich set of chemical possibilities may exist for hypothetical, multiply bonded, sulfur-containing compounds. This work presents a detailed computational study on the structures and stability of various tetra-atomic [Be,C,O,S] isomers, which may exhibit triply bonded SC and SBe structures. The study predicts that two linear isomers SBeCO and SBeOC, with a unique triple SBe bonding, may be synthesizable via suitable Lewis acid–base reactions.

    4. A computational investigation on the geometries, stabilities, antioxidant activity, and the substituent effects of the L-ascorbic acid and their derivatives (pages 2220–2227)

      Run-Ning Zhao, Yanhong Yuan, Fuyi Liu, Ju-Guang Han and LiuSi Sheng

      Article first published online: 16 MAR 2013 | DOI: 10.1002/qua.24434

      Thumbnail image of graphical abstract

      Free radicals are continuously produced in the body's metabolic processes and ingested through exposure to a contaminated environment. These chemical species mediate oxidative damage of the body's DNA and tissues, resulting in diseases like cancer, heart disease, and so on. Antioxidants found in many food groups and supplements help combat this damage. This work studies the antioxidant activity of vitamin C and related compounds and suggests synthesis of novel antioxidants.

    5. Theoretical analyses of the host–guest interaction within chlorine hydrate (pages 2228–2233)

      Jie Xu, Lin Xu, Ming-biao Xu, Lin Zhao, Xiao-ming Wu, Shou-chen Wen and Wei-hong Liu

      Article first published online: 16 MAR 2013 | DOI: 10.1002/qua.24435

      Thumbnail image of graphical abstract

      The host-guest interaction is fundamental for the formation and stability of ice-liked hydrates. Understanding the binding behavior between the guest-Cl and the host water cage within unconventional chlorine hydrate is helpful for the design and preparation of hydrates. Multiple noncovalent analyses, in conjunction with the active chlorine, have been used to explore the origin and features of such intramolecular interaction. This work provides a comprehensive insight into the nature of the host-guest interaction, which is a necessary complement to conventional hydrates.

    6. Intermolecular interactions of a size-expanded guanine analogue with gold nanoclusters (pages 2234–2242)

      Laibin Zhang, Tingqi Ren, Xiuqin Yang, Liuzhu Zhou and Xiaoming Li

      Article first published online: 20 MAR 2013 | DOI: 10.1002/qua.24436

      Thumbnail image of graphical abstract

      Interactions of gold with DNA bases constitute an important area of research in the development of potential miniature devices and biotechnology. A comprehensive theoretical study of the interactions between the newly designed, size-expanded guanine analogue x-guanine and gold clusters is performed and compared to natural guanine. The results may provide guidance for the design of devices incorporating nanowires.

    7. Electronic and magnetic properties of all 3d transition-metal-doped ZnO monolayers (pages 2243–2250)

      Juan Ren, Hong Zhang and Xinlu Cheng

      Article first published online: 29 MAR 2013 | DOI: 10.1002/qua.24442

      Thumbnail image of graphical abstract

      Doping is often used to tune the physical properties of semiconductor materials. The effect of substitutionally doping 3d transition metal (TM) atoms into zinc oxide (ZnO) monolayers is studied theoretically. While doping with Cr, Mn, Fe, Co, Ni, and Cu is seen to induce magnetization, no such effect is observed in the cases of Sc, Ti, and V. The results are expected to help in the design of spintronic devices based on ZnO.

SEARCH

SEARCH BY CITATION