Journal of Computational Chemistry

Cover image for Vol. 34 Issue 17

30 June 2013

Volume 34, Issue 17

Pages i–iv, 1439–1526

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Full Papers
    4. Software News and Updates
    1. You have free access to this content
      Cover Image, Volume 34, Issue 17 (pages i–ii)

      Version of Record online: 23 MAY 2013 | DOI: 10.1002/jcc.23343

      Thumbnail image of graphical abstract

      The cover image, designed by James Avery, shows a number of force field optimized 3D fullerene structures on a background 2D fullerene graph created with the computer program Fullerene. The code is written by P. Schwerdtfeger, L. Wirz, and J. Avery, who present its many features on page 1508. A database of fullerene graphs is provided up to C200. Larger fullerenes can be obtained through Goldberg–Coxeter transformations or through a generalized ring-spiral algorithm. The middle piece shows C1620 generated from C20 through four successive leapfrog transformations, and the background 2D graph is that of C4860.

    2. You have free access to this content
      Inside Cover, Volume 34, Issue 17 (pages iii–iv)

      Version of Record online: 23 MAY 2013 | DOI: 10.1002/jcc.23344

      Thumbnail image of graphical abstract

      A new mechanism for the photodeactivation of electronically excited norbornadiene in the gas phase is investigated by high-level ab initio quantum-chemical calculations. Ivana Antol on page 1439 presents potential energy surfaces of low-lying singlet excited states of norbornadiene. Deactivation from the valence V1 to the ground state goes through an Olivucci–Robb-type conical intersection that adopts a rhombic distorted geometry. The deactivation path has negligible barriers, thereby making ultrafast radiationless decay to the ground state possible. The cover image illustrates a norbornadiene “avalanche” jumping between different potential energy surfaces toward the ground state minimum.

  2. Full Papers

    1. Top of page
    2. Cover Image
    3. Full Papers
    4. Software News and Updates
    1. Photodeactivation paths in norbornadiene (pages 1439–1445)

      Ivana Antol

      Version of Record online: 3 APR 2013 | DOI: 10.1002/jcc.23270

      Thumbnail image of graphical abstract

      The first high-level, quantum-chemical calculations of norbornadiene's singlet excited state potential energy (PE) surfaces reveal a new photodeactivation path in which the dark doubly excited state has a prominent role due to the Rydberg/doubly excited state with (Π3)2 configuration (R1/DE) and DE/valence (V1) conical intersections.

    2. On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF (pages 1446–1455)

      Aggelos Avramopoulos, Heribert Reis, Josep M. Luis and Manthos G. Papadopoulos

      Version of Record online: 3 APR 2013 | DOI: 10.1002/jcc.23280

      Thumbnail image of graphical abstract

      The electronic and vibrational (hyper)polarizabilities of some rare gas derivatives, HXeOXeH, HXeOXeF, and FXeOXeF, are reported. All the studied properties are computed by employing state-of-the-art quantum chemistry methods. This article discusses certain features associated with the remarkable effect of rare gas atom(s) on the electronic and vibrational nonlinear optical properties.

    3. Pipek–Mezey localization of occupied and virtual orbitals (pages 1456–1462)

      Ida-Marie H⊘yvik, Branislav Jansik and Poul J⊘rgensen

      Version of Record online: 3 APR 2013 | DOI: 10.1002/jcc.23281

      Thumbnail image of graphical abstract

      Equations needed to employ recent advances in orbital localization algorithms for the Pipek–Mezey (PM) localization function are presented and used to investigate the locality of both occupied and virtual PM orbitals for large molecular systems. The locality of the occupied orbitals are generally good, although very system-dependent, as shown in the image of an occupied PM orbital for a graphene sheet plotted using the contour 0.003. The virtual PM orbitals exhibit poor locality.

    4. Modeling peptide binding to anionic membrane pores (pages 1463–1475)

      Yi He, Lidia Prieto and Themis Lazaridis

      Version of Record online: 11 APR 2013 | DOI: 10.1002/jcc.23282

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      Antimicrobial peptides are thought to kill bacteria by forming pores in their membranes, but their selectivity toward bacterial membranes is not fully understood. An approach is developed to study the binding of peptides to anionic membrane pores by combining the electrostatic potential obtained from a solution of the Poisson–Boltzmann equation with the implicit membrane model 1 (IMM1). The binding of two cationic peptides, magainin and melittin, to a pore displays different dependence on anionic content. This correlates with the observed selectivity of these peptides toward zwitterionic and anionic bilayers.

    5. Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds (pages 1476–1485)

      Marco De La Pierre, Cédric Carteret, Roberto Orlando and Roberto Dovesi

      Version of Record online: 4 APR 2013 | DOI: 10.1002/jcc.23283

      Thumbnail image of graphical abstract

      Ab initio simulation can be used as a complementary tool for the interpretation of experimental infrared reflectance spectra of solids. Accurate computed frequencies and intensities are an excellent guess for the best fit process used to extract the corresponding experimental quantities. Most of the symmetry-allowed fundamental modes are in this way identified, including low-intensity features. Combination modes are characterized, while artifacts due to background and noise are more easily disregarded.

    6. Attractive electron–electron interactions within robust local fitting approximations (pages 1486–1496)

      Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, Roland Lindh, Francesco Aquilante, Simen Reine and Thomas Bondo Pedersen

      Version of Record online: 3 APR 2013 | DOI: 10.1002/jcc.23284

      Thumbnail image of graphical abstract

      Using robust local fitting procedures to approximate two-electron integrals, self-consistent field iterations may fail to converge as a result of effectively attractive electronic interactions. Convergence is recovered when the negative eigenvalues of the approximate two-electron integral matrix become sufficiently small. This is guaranteed when the auxiliary basis set is locally (near-) complete, which may be achieved using Cholesky decomposition techniques.

    7. Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities (pages 1497–1507)

      Ahmed A. K. Mohammed, Peter A. Limacher and Benoît Champagne

      Version of Record online: 4 APR 2013 | DOI: 10.1002/jcc.23285

      Thumbnail image of graphical abstract

      The precision of second hyperpolarizability calculations using the finite field approach can be refined combining the results of several different field strengths. Each entry of a column m is a linear combination of the two adjacent values from the m−1 column. Colored values indicate good precision. The reference value in atomic units is the second hyperpolarizability of neon at the HF/t-aug-cc-pVQZ level of theory.

  3. Software News and Updates

    1. Top of page
    2. Cover Image
    3. Full Papers
    4. Software News and Updates
    1. Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes (pages 1508–1526)

      Peter Schwerdtfeger, Lukas Wirz and James Avery

      Version of Record online: 4 APR 2013 | DOI: 10.1002/jcc.23278

      Thumbnail image of graphical abstract

      Fullerene is an open-source, general-purpose program that constructs any fullerene graph, performs topological and physical analyses, and creates accurate 3D fullerene structures through graph theoretical methods and force field optimizations. It allows for Goldberg–Coxeter transformations, vertex insertions, and Stone–Wales transformations.

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