Journal of Computational Chemistry

Cover image for Vol. 39 Issue 9

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.229

ISI Journal Citation Reports © Ranking: 2016: 55/166 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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  1. Pt–Co nanocluster in hollow carbon nanospheres

    Hamed Akbarzadeh, Mohsen Abbaspour, Esmat Mehrjouei and Samira Ramezanzadeh

    Version of Record online: 15 FEB 2018 | DOI: 10.1002/jcc.25191

    Thumbnail image of graphical abstract

    The nanoclusters are more stable into the hollow carbon nanosphere than the bare clusters.

  2. Molecular dynamics study of taxadiene synthase catalysis

    Andrés M. Escorcia, Jeaphianne P. M. van Rijn, Gui-Juan Cheng, Patrick Schrepfer, Thomas B. Brück and Walter Thiel

    Version of Record online: 15 FEB 2018 | DOI: 10.1002/jcc.25184

    Thumbnail image of graphical abstract

    Taxadiene synthase catalyzes the cyclization reaction of geranylgeranyl diphosphate to five cyclic products, one of which (taxadiene) is a biosynthetic precursor to taxol, a potent anticancer drug. Getting molecular insights into taxadiene synthase catalysis may help to improve the industrial processes currently employed to produce this drug. We present molecular dynamics simulations of enzyme·carbocation intermediates involved in the reaction, which provide information on potential reaction pathways to the observed products.

  3. Semiempirical configuration interaction calculations for ru-centered dyes*

    Lisa A. Fredin and Thomas C. Allison

    Version of Record online: 15 FEB 2018 | DOI: 10.1002/jcc.25190

    Thumbnail image of graphical abstract

    A scaled semiempirical method blue-shifts the calculated UV/visible absorption spectra in the 350–700 nm range. This new method shows a significantly better match to the experimental absorption spectra on a training set of 13 molecules, correcting a significant deficiency of the unmodified method.

  4. Nature of hydration shells of a polyoxy-anion with a large cationic centre: The case of iodate ion in water

    Bikramjit Sharma and Amalendu Chandra

    Version of Record online: 15 FEB 2018 | DOI: 10.1002/jcc.25185

    Thumbnail image of graphical abstract

    The structural nature of the solvation shells of an iodate ion, which is known to be a polyoxy-anion with a large cationic center, is investigated by means of Born-Oppenheimer molecular dynamics simulations. We have looked at the spatial, orientational, and hydrogen bond distributions of water in the solvation regions around the positively charged iodine and negatively charged oxygen atoms of the iodate ion. The arrangement of water molecules in the two solvation shells and in the intervening regions around the iodate ion is further resolved by looking at structural cross-correlations.

  5. Preface (page 457)

    Shridhar R. Gadre and C. H. Suresh

    Version of Record online: 9 FEB 2018 | DOI: 10.1002/jcc.25160

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