Journal of Computational Chemistry

Cover image for Vol. 35 Issue 11

30 April 2014

Volume 35, Issue 11

Pages i–vi, 829–890

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Full Papers
    1. You have free access to this content
      Cover Image, Volume 35, Issue 11 (pages i–ii)

      Article first published online: 19 MAR 2014 | DOI: 10.1002/jcc.23596

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      Ab initio computations of high predictive capabilities suggest that sizable hyperpolarizability contrasts between neutral and charged alkali metal doped cluster forms might be simultaneously accomplished. The effect observed by Panaghiotis Karamanis et al. on page 829 (DOI: 10.1002/jcc.23549) involves redox polyatomic centers formed by Si atoms functioning as electron acceptors at the ground state and as electron donors at the excited states, facilitating low energy charge-transfer transitions upon electronic excitation.

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      Cover Image, Volume 35, Issue 11 (pages iii–iv)

      Article first published online: 19 MAR 2014 | DOI: 10.1002/jcc.23597

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      The ab initio cyclic cluster model is presented by Michael F. Peintinger and Thomas Bredow on page 839 (DOI: 10.1002/jcc.23550). The similarity between this Γ-point and molecular approaches allows in principle the application of sophisticated post Hartree–Fock methods to solid-state problems. The cover background shows the treatment of four-center integrals of a periodic hydrogen chain within the Wigner–Seitz supercells of the atoms. The foreground shows the unit cell of this system. The results obtained by the conventional supercell model are fully reproduced, as shown by the crystalline orbitals of the H8 cluster.

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      Cover Image, Volume 35, Issue 11 (pages v–vi)

      Article first published online: 19 MAR 2014 | DOI: 10.1002/jcc.23598

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      Plumbacyclopentadienylidene has a 5-membered ring containing lead, which is stabilized by several Lewis bases. The 13C–and 207Pb-NMR chemical shifts and the UV transition energies, which are calculated by the zeroth-order regular approximation (ZORA)-DFT method, reasonably reproduce the experimental trends. A linear relationship between the σpara of 13C-NMR chemical shifts and the reciprocal transition energies is observed in a series of these molecules by Toshiaki Kawamura et al. on page 847 (DOI: 10.1002/jcc.23556). This suggests that the spin-orbit term of the 13C-NMR chemical shift is essentially controlled by the interaction between Pb and Lewis bases.

  2. Full Papers

    1. Top of page
    2. Cover Image
    3. Full Papers
    1. Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study (pages 829–838)

      Panaghiotis Karamanis, Nicolás Otero, Claude Pouchan, Juan José Torres, William Tiznado, Aggelos Avramopoulos and Manthos G. Papadopoulos

      Article first published online: 12 FEB 2014 | DOI: 10.1002/jcc.23549

      Thumbnail image of graphical abstract

      Accurate ab initio computations suggest that sizable hyperpolarizability contrasts between neutral and charged alkali metal doped silicon clusters might be simultaneously accomplished. The observed effect involves redox polyatomic centers formed by Si atoms. These centers function as electron acceptors at the ground state and as electron donors at the excited states, facilitating low energy charge-transfer transitions upon electronic excitation.

    2. The cyclic cluster model at hartree–fock level (pages 839–846)

      Michael F. Peintinger and Thomas Bredow

      Article first published online: 7 FEB 2014 | DOI: 10.1002/jcc.23550

      Thumbnail image of graphical abstract

      The figure shows how the surrounding of each atom is replaced by a notional cyclic arrangement of cluster atoms. The interaction range of every atom within the cyclic cluster is defined by a Wigner-Seitz supercell, constructed by translation vectors of the unit cell and centered at the atom.

    3. Quantum-chemical analyses of aromaticity, UV spectra, and NMR chemical shifts in plumbacyclopentadienylidenes stabilized by Lewis bases (pages 847–853)

      Toshiaki Kawamura, Minori Abe, Masaichi Saito and Masahiko Hada

      Article first published online: 7 FEB 2014 | DOI: 10.1002/jcc.23556

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      The aromaticity of plumbacyclopentadienylidenes stabilized by several Lewis bases, (Ph)2(tBuMe2Si)2C4PbL1L2 (L1, L2 = THF, Pyridine, N-heterocyclic carbene), is discussed using optimized molecular geometries, 207Pb- and 13C-chemical shifts, nucleus-independent chemical shifts, and electronic transition energies calculated by the zeroth-order regular approximation (ZORA)-DFT and ZORA-time-dependent-DFT methods. This figure shows a relationship between 13C-NMR chemical shifts and transition energies.

    4. Maxima of |Ψ|2: A connection between quantum mechanics and Lewis structures (pages 854–864)

      Arne Lüchow

      Article first published online: 16 FEB 2014 | DOI: 10.1002/jcc.23561

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      The maximum of the squared wave function of trans-butadiene shows distinct electron pairs along the C[BOND]H and the central C[BOND]C bond and two characteristic “banana” double bonds for the other two C[BOND]C bonds.

    5. Design of a reaction field using a linear-combination-based isotropic periodic sum method (pages 865–875)

      Kazuaki Z. Takahashi

      Article first published online: 19 FEB 2014 | DOI: 10.1002/jcc.23562

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      A linear-combination-based isotropic periodic sum (LIPS) method provides a procedure for the design of a periodic reaction field. To demonstrate this, a novel reaction field of the LIPS method, LIPS-SW, is developed. The LIPS-SW successfully estimates water-vapor interfacial systems by using much shorter cutoff radii than that of the conventional IPS techniques, while maintaining accuracy for bulk water systems. This novel reaction field method is expected to be a useful technique for high-accuracy and high-performance computing for large-scale molecular dynamics simulations.

    6. Fast, metadynamics-based method for prediction of the stereochemistry-dependent relative free energies of ligand–receptor interactions (pages 876–882)

      Anita Plazinska, Wojciech Plazinski and Krzysztof Jozwiak

      Article first published online: 24 FEB 2014 | DOI: 10.1002/jcc.23563

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      A molecular dynamics-based computational approach is proposed to predict ligand–protein binding affinities dependent on the ligand stereochemistry. All possible stereoconfigurations are expressed in terms of one set of force-field parameters, allowing for calculations of all relative free energies by a single simulation. The method can be used for studying diverse, stereoconfiguration-dependent phenomena by means of various computational techniques of enhanced sampling.

    7. A two-step reaction scheme leading to singlet carbene species that can be detected under matrix conditions for the reaction of Zr(3F) with either CH3F or CH3CN (pages 883–890)

      Ana E. Torres, Guadalupe Castro, Ricardo Pablo-Pedro and Fernando Colmenares

      Article first published online: 24 FEB 2014 | DOI: 10.1002/jcc.23564

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      A two-step radical reaction scheme is used to rationalize the product distributions revealed from IR matrix-isolation determinations for the reactions Zr + CH3F and Zr + CH3CN without invoking intersystem crossings between the potential energy surfaces belonging to electronic states of different multiplicities.

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