Journal of Computational Chemistry

Cover image for Vol. 37 Issue 7

March 15, 2016

Volume 37, Issue 7

Pages i–iii, 623–693

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Issue Information - Coming Soon
    4. Issue Information - Copyright
    5. Issue Information - Editorial Board
    6. Issue Information - Table of Contents
    7. Full Papers
    1. Cover Image, Volume 37, Issue 7 (page i)

      Article first published online: 12 FEB 2016 | DOI: 10.1002/jcc.24330

      Thumbnail image of graphical abstract

      On page 629 (DOI: 10.1002/jcc.24235) Alexander Cumberworth, Jennifer M. Bui, and Jörg Gsponer address a key question regarding the application of solvation models to large biomolecular systems, namely whether they consistently reproduce changes in free energies of solvation associated with large-scale conformational variations in biomolecules. Between the different models, substantial deviations were found that could not be corrected in a generic way. Pictured on the cover are representative structures of the folded and unfolded states of Trp-Cage and a plot of the root-mean-square deviation relative to an experimental structure of Trp-Cage.

    2. Cover Image, Volume 37, Issue 7 (page ii)

      Article first published online: 12 FEB 2016 | DOI: 10.1002/jcc.24331

      Thumbnail image of graphical abstract

      A fundamental understanding of the photophysical properties of DNA bases and helices has great biological importance. The biggest issue from a theoretical perspective is to find an appropriate level of theory capable of providing both efficient and accurate predictions of the excited-state properties of DNA building blocks. On page 684 (DOI: 10.1002/jcc.24266) Haitao Sun, Shian Zhang, Cheng Zhong, and Zhenrong Sun investigate the excited states of various DNA base dimers and tetramers including Watson-Crick H-bonding and stacking interactions through time-dependent density functional theory using nonempirically tuned range-separated functionals.

    3. Cover Image, Volume 37, Issue 7 (page iii)

      Article first published online: 12 FEB 2016 | DOI: 10.1002/jcc.24332

      Thumbnail image of graphical abstract

      HCFC-132b (CF2ClCH2Cl) is an important industrial compound with strong impact on health and environment because of its decomposition into dozens of different photoproducts upon UV irradiation. On page 675 (DOI: 10.1002/jcc.24260) Gessenildo Pereira Rodrigues, Elizete Ventura, Silmar Andrade do Monte, and Mario Barbatti use nonadiabatic dynamics to explain how UV activates multichannel photo-decomposition in the subpicosecond time scale.

  2. Issue Information - Coming Soon

    1. Top of page
    2. Cover Image
    3. Issue Information - Coming Soon
    4. Issue Information - Copyright
    5. Issue Information - Editorial Board
    6. Issue Information - Table of Contents
    7. Full Papers
    1. Coming Soon, Volume 37, Issue 7 (page 623)

      Article first published online: 12 FEB 2016 | DOI: 10.1002/jcc.24133

  3. Issue Information - Copyright

    1. Top of page
    2. Cover Image
    3. Issue Information - Coming Soon
    4. Issue Information - Copyright
    5. Issue Information - Editorial Board
    6. Issue Information - Table of Contents
    7. Full Papers
    1. Copyright, Volume 37, Issue 7 (page 624)

      Article first published online: 12 FEB 2016 | DOI: 10.1002/jcc.24136

  4. Issue Information - Editorial Board

    1. Top of page
    2. Cover Image
    3. Issue Information - Coming Soon
    4. Issue Information - Copyright
    5. Issue Information - Editorial Board
    6. Issue Information - Table of Contents
    7. Full Papers
    1. Editorial Board, Volume 37, Issue 7 (page 625)

      Article first published online: 12 FEB 2016 | DOI: 10.1002/jcc.24135

  5. Issue Information - Table of Contents

    1. Top of page
    2. Cover Image
    3. Issue Information - Coming Soon
    4. Issue Information - Copyright
    5. Issue Information - Editorial Board
    6. Issue Information - Table of Contents
    7. Full Papers
  6. Full Papers

    1. Top of page
    2. Cover Image
    3. Issue Information - Coming Soon
    4. Issue Information - Copyright
    5. Issue Information - Editorial Board
    6. Issue Information - Table of Contents
    7. Full Papers
    1. Free energies of solvation in the context of protein folding: Implications for implicit and explicit solvent models (pages 629–640)

      Alexander Cumberworth, Jennifer M. Bui and Jörg Gsponer

      Article first published online: 12 NOV 2015 | DOI: 10.1002/jcc.24235

      Thumbnail image of graphical abstract

      This work compares changes in solvation free energy upon folding provided by several implicit solvent models and the TIP3P explicit solvent model. Inconsistencies of an unexpected magnitude were found across the models, which could only be corrected by using settings that were nonphysical or system-specific.

    2. Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2-based nanotubes (pages 641–652)

      Andrei V. Bandura, Vitaly V. Porsev and Robert A. Evarestov

      Article first published online: 31 OCT 2015 | DOI: 10.1002/jcc.24243

      Thumbnail image of graphical abstract

      In the case of nanotubes rolled up from the layers of layered compounds (such as graphite, ZrS2, or V2O5) the phonon contributions to the heat capacity and internal energy calculated directly and estimated with using the appropriate 2D layer supercell (within the zone-folding approach) remain very close to each other for temperatures up to 600 K.

    3. Hierarchical atom type definitions and extensible all-atom force fields (pages 653–664)

      Zhao Jin, Chunwei Yang, Fenglei Cao, Feng Li, Zhifeng Jing, Long Chen, Zhe Shen, Liang Xin, Sijia Tong and Huai Sun

      Article first published online: 5 NOV 2015 | DOI: 10.1002/jcc.24244

      Thumbnail image of graphical abstract

      A hierarchical definition of atom type is proposed to solve the problem of “missing parameters”. The extensible atom type definitions make the force field extensible. Two general force fields are parameterized for some common organic molecules. Parameters are derived from ab initial data and experimental liquid data. Calculation results show good accuracy of the parameters.

    4. Moment expansion of the linear density-density response function (pages 665–674)

      Arne Scherrer and Daniel Sebastiani

      Article first published online: 12 NOV 2015 | DOI: 10.1002/jcc.24248

      Thumbnail image of graphical abstract

      Intermolecular interactions lead to changes of the electronic charge density. This work provides an efficient scheme to express these changes for an arbitrary interaction with a universal yet low-rank tensor. To that extent, we transform the linear density–density response function from its spectral decomposition to a more condensed representation, separating the contributions to the electronic response density from different multipole moments of the perturbation.

    5. UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2ClCH2Cl) (pages 675–683)

      Gessenildo Pereira Rodrigues, Elizete Ventura, Silmar Andrade do Monte and Mario Barbatti

      Article first published online: 26 NOV 2015 | DOI: 10.1002/jcc.24260

      Thumbnail image of graphical abstract

      HCFC-132b is an important industrial compound, with a strong impact on health and environment. Upon UV irradiation, it decomposes into dozens of different photoproducts. In this article, nonadiabatic dynamics simulation is used to explain how photo-decomposition takes place through the competition between diverse reaction pathways in the subpicosecond time scale.

    6. Theoretical study of excited states of DNA base dimers and tetramers using optimally tuned range-separated density functional theory (pages 684–693)

      Haitao Sun, Shian Zhang, Cheng Zhong and Zhenrong Sun

      Article first published online: 15 DEC 2015 | DOI: 10.1002/jcc.24266

      Thumbnail image of graphical abstract

      A fundamental understanding of the excited electronic states and photophysical properties of DNA bases and duplex has great biological importance. In this work, excited states of various DNA base dimers and tetramers including Watson-Crick H-bonding and stacking interactions have been investigated by time-dependent density functional theory (TDDFT), using non-empirically tuned rangeseparated functionals. The results are comparable to high-level coupled-cluster (CC) methods and significantly outperform their non-tuned version and widely-used B3LYP functional.

SEARCH

SEARCH BY CITATION