International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 19

Special Issue: Highlights of QUITEL 2013

October 5, 2014

Volume 114, Issue 19

Pages i–iv, 1237–1326

Issue edited by: Alfonso Hernández-Laguna, Claro Ignacio Sainz-Díaz

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Preface
    4. Reviews
    5. Software News & Updates
    6. Full Paper
    1. You have free access to this content
      Cover Image, Volume 114, Issue 19 (pages i–ii)

      Version of Record online: 18 AUG 2014 | DOI: 10.1002/qua.24747

      Thumbnail image of graphical abstract

      On page 1287 (DOI: 10.1002/qua.24658), Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat, and Bernard Kirtman report on CRYSTAL, a general-purpose ab initio periodic program for the study of crystalline solids. CRYSTAL computes the properties of periodic systems within Hartree-Fock, density functional or various hybrid approximations. Systems of any periodicity can be treated by exploiting their symmetry at all calculation steps. The newest program version, CRYSTAL14, has recently been released and its new features are here presented. New capabilities and enhancements are discussed along with selected applications and performance benchmarks.

    2. You have free access to this content
      Inside Cover, Volume 114, Issue 19 (pages iii–iv)

      Version of Record online: 18 AUG 2014 | DOI: 10.1002/qua.24748

      Thumbnail image of graphical abstract

      Rocío Rodríguez-Cantano, Tomás González-Lezana, Pablo Villarreal, David López-Durán, Franco A. Gianturco, and Gerardo Delgado-Barrio investigate the precise location of Ca impurities in He using path integral Monte Carlo calculations for clusters with up to 40 He atoms. On page 1318 (DOI: 10.1002/qua.24622), they show the structure and energetics of the droplets depends on the He–Ca interaction used. By comparing theoretical results with existing experimental data, this study of He–Ca potentials highlights the importance of a correct description of the impurity-dopant interaction.

  2. Preface

    1. Top of page
    2. Cover Image
    3. Preface
    4. Reviews
    5. Software News & Updates
    6. Full Paper
    1. Preface (pages 1237–1238)

      Alfonso Hernández-Laguna and Claro Ignacio Sainz-Díaz

      Version of Record online: 18 AUG 2014 | DOI: 10.1002/qua.24737

  3. Reviews

    1. Top of page
    2. Cover Image
    3. Preface
    4. Reviews
    5. Software News & Updates
    6. Full Paper
    1. You have free access to this content
      Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis (pages 1239–1252)

      Juan Andrés, Patricio González-Navarrete and Vicent Sixte Safont

      Version of Record online: 14 MAR 2014 | DOI: 10.1002/qua.24665

      Thumbnail image of graphical abstract

      Quantum chemical topology provides a set of powerful tools to visualize and evaluate the bonding and reactivity patterns of molecules. Bonding Evolution Theory describes the electronic rearrangements within chemical processes. Using the isomerization of C(BH)2 carbene and thermal cycloheptatriene-norcaradiene isomerization reactions as examples, this approach is reviewed here.

    2. You have free access to this content
      Enzymatic “tricks”: Carboxylate shift and sulfur shift (pages 1253–1256)

      Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Natércia F. Brás, Pedro A. Fernandes and Maria J. Ramos

      Version of Record online: 22 APR 2014 | DOI: 10.1002/qua.24689

      Thumbnail image of graphical abstract

      The carboxylate-shift and the sulfur-shift mechanisms are “tricks” that allow enzymes to undergo a fast and controlled process for ligand entrance and exit without requiring high Gibbs activation barriers and maintaining the metal coordination number almost constant through the catalytic process.

    3. You have free access to this content
      Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods (pages 1257–1286)

      Erika J. Palin, Martin T. Dove, Simon A. T. Redfern, Joaquín Ortega-Castro, Claro Ignacio Sainz-Díaz and Alfonso Hernández-Laguna

      Version of Record online: 23 MAY 2014 | DOI: 10.1002/qua.24703

      Thumbnail image of graphical abstract

      Computer simulations of complex mineral structures, like phyllosilicate (sheet silicate) minerals, offer valuable insights into their ordering behavior. In fact, cation order-disorder behavior in these systems can be modeled via empirical and ab initio methods. To illustrate the flexibility of the methodology employed, the results from several studies of phyllosilicates with different ordering species and compositions are reviewed in this article.

  4. Software News & Updates

    1. Top of page
    2. Cover Image
    3. Preface
    4. Reviews
    5. Software News & Updates
    6. Full Paper
    1. You have free access to this content
      CRYSTAL14: A program for the ab initio investigation of crystalline solids (pages 1287–1317)

      Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat and Bernard Kirtman

      Version of Record online: 11 MAR 2014 | DOI: 10.1002/qua.24658

      Thumbnail image of graphical abstract

      CRYSTAL is a general-purpose ab initio periodic program for the study of crystalline solids. It computes chemical and physical properties of periodic systems within Hartree–Fock, density functional or various hybrid approximations. Symmetry is fully exploited at all steps of the calculation. In this work, the last version of the code (CRYSTAL14) is presented. New capabilities and enhancements are discussed along with selected applications and performance benchmarks.

  5. Full Paper

    1. Top of page
    2. Cover Image
    3. Preface
    4. Reviews
    5. Software News & Updates
    6. Full Paper
    1. Path integral Monte Carlo calculations of calcium-doped 4He clusters (pages 1318–1326)

      Rocío Rodríguez-Cantano, Tomás González-Lezana, Pablo Villarreal, David López-Durán, Franco A. Gianturco and Gerardo Delgado-Barrio

      Version of Record online: 12 FEB 2014 | DOI: 10.1002/qua.24622

      Thumbnail image of graphical abstract

      The precise location of Ca impurities in He droplets is investigated by means of path integral Monte Carlo calculations for clusters with up to 40 He atoms. The structure and energetics of the droplets depends on the He–Ca interaction used. By comparing theoretical results with existing experimental data, this study of He–Ca potentials highlights the importance of a correct description of the impurity-dopant interaction.

SEARCH

SEARCH BY CITATION