International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 12

15 June 2014

Volume 114, Issue 12

Pages i–iv, 755–822

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Perspective
    4. Full Papers
    1. You have free access to this content
      Cover Image, Volume 114, Issue 12 (pages i–ii)

      Article first published online: 2 MAY 2014 | DOI: 10.1002/qua.24696

      Thumbnail image of graphical abstract

      Molecular complexes with slow magnetic relaxation, mainly based on 3d and 4f metals, are the subject of intensive research in diverse fields such as high-density memory recording, quantum information processes, magnetocaloric refrigeration, and spintronic applications. The use of actinide ions, which have an unfilled 5f shell that could carry a large ligand-field anisotropy barrier together with a significant exchange interaction, has been envisaged. Recent advancements in this field are reviewed in the perspective by Nicola Magnani on page 755 (DOI: 10.1002/qua.24656), with particular emphasis on some presently unresolved challenges.

    2. You have free access to this content
      Inside Cover, Volume 114, Issue 12 (pages iii–iv)

      Article first published online: 2 MAY 2014 | DOI: 10.1002/qua.24697

      Thumbnail image of graphical abstract

      Alcoholamines are part of commercially available technologies for CO2 capture in fossil fuel power stations. When the accuracy of 15 dispersion-improved density functionals for describing the intermolecular interaction between CO2 and alcoholamines is benchmarked, the functional performances are statistically analyzed for three different scenarios of the CO2 capturing process, as presented by Hsueh-Chien Li, Jeng-Da Chai, and Ming-Kang Tsai on page 805 (DOI: 10.1002/qua.24670). The cover shows representations of the C1 database, from left to right and top to bottom: (H2O)2, NH3(H2O), MEA(H2O), MEA(NH3), DEA(H2O), DEA(NH3), (MEA)2, MEA(DEA), (DEA)2, NH3(CO2), MEA(CO2), and DEA(CO2).

  2. Perspective

    1. Top of page
    2. Cover Image
    3. Perspective
    4. Full Papers
    1. You have full text access to this OnlineOpen article
      Spectroscopic and magnetic investigations of actinide-based nanomagnets (pages 755–759)

      Nicola Magnani

      Article first published online: 10 MAR 2014 | DOI: 10.1002/qua.24656

      Thumbnail image of graphical abstract

      Molecular complexes with slow magnetic relaxation, mainly based on 3d and 4f metals, are the subject of intensive research in such diverse fields as high-density memory recording, quantum information processes, magnetocaloric refrigeration, and spintronic applications. The use of actinide ions, which have an unfilled 5f shell that could carry a large ligand-field anisotropy barrier together with a significant exchange interaction, has been envisaged. Recent advancements in this field are reviewed, with emphasis on some presently unresolved challenges.

  3. Full Papers

    1. Top of page
    2. Cover Image
    3. Perspective
    4. Full Papers
    1. Gas-phase water activation by Th atom: Reaction mechanisms and topological analysis (pages 760–768)

      Peng Li, Wenxia Niu, Tao Gao and Hongyan Wang

      Article first published online: 24 FEB 2014 | DOI: 10.1002/qua.24651

      Thumbnail image of graphical abstract

      Reactions that involve actinide atoms or cations with small molecules of atmospheric components, especially hydrolysis reactions, are important in nuclear waste remediation processes and nuclear fuel reprocessing cycles. Spin states play an important role in the reactivity of the Th atom with water in the gas phase. Three pathways for the Th + H2O reaction are identified, leading to the formation of ThOH + H, ThO + H2, and H2ThO.

    2. A DFT study on a mutipathways, one product reaction: Initially divergent radical reactions reconverge to form a single product (pages 769–781)

      Chuanzhi Sun, Kui Wang, Haitao Sun, Nan Sun and Dezhan Chen

      Article first published online: 13 MAR 2014 | DOI: 10.1002/qua.24653

      Thumbnail image of graphical abstract

      Divergent steps usually control the stereoselectivity of a reaction. Thus, if there is no selectivity in the initially divergent step, the overall reaction should always be nonselective. To challenge this view, the mechanism for an initially divergent radical reaction that reconverges to form a single product is studied using density functional theory.

    3. Hohenberg–Kohn theorems in the presence of magnetic field (pages 782–795)

      Andre Laestadius and Michael Benedicks

      Article first published online: 18 APR 2014 | DOI: 10.1002/qua.24668

      Thumbnail image of graphical abstract

      The Hohenberg–Kohn theorem in the presence of a magnetic field uses either the total current density or the paramagnetic current density. The degenerate ground-state eigenspace is determined by the particle density and the paramagnetic current density. By instead using the particle density as data, the electrostatic potential in a Hamiltonian is determined for a fixed magnetic field.

    4. NLO-X (X = I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties (pages 796–804)

      Diego Paschoal, Marcello F. Costa and Hélio F. Dos Santos

      Article first published online: 17 APR 2014 | DOI: 10.1002/qua.24678

      Thumbnail image of graphical abstract

      The accurate prediction of electrical properties responsible for nonlinear responses is essential for speeding up the design of new molecular building blocks. New basis sets are constructed for the ab initio calculation of higher order polarizabilities at an affordable cost. These new basis sets (NLO-X) could be applied for large organic molecules.

    5. Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines (pages 805–812)

      Hsueh-Chien Li, Jeng-Da Chai and Ming-Kang Tsai

      Article first published online: 19 MAR 2014 | DOI: 10.1002/qua.24670

      Thumbnail image of graphical abstract

      Alcoholamines are part of commercially available technologies for CO2 capture in fossil-fuel power stations. When the accuracy of 15 dispersion-improved density functionals for describing the intermolecular interaction between CO2 and alcoholamines is benchmarked, the performances of the tested functionals are statistically analyzed in respect to three different scenarios for the CO2 capturing process.

    6. Load balancing by work–stealing in quantum chemistry calculations: Application to hybrid density functional methods (pages 813–822)

      Astrid Nikodem, Alexei V. Matveev, Thomas M. Soini and Notker Rösch

      Article first published online: 3 APR 2014 | DOI: 10.1002/qua.24677

      Thumbnail image of graphical abstract

      Parallel implementations of quantum chemistry programs targeting supercomputers are challenging applications of dynamic load balancing algorithms. An implementation of work-stealing (WS) algorithms is discussed and compared to a static backend for up to 2048 cores. For the evaluation of four-center integrals, advantages of task presorting based on a cost estimate are demonstrated for some systems. The WS implementation is applicable to various numerical algorithms appearing in a quantum chemistry package.

SEARCH

SEARCH BY CITATION