Journal of Computational Chemistry

Cover image for Vol. 39 Issue 10

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. Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations

    Joachim Laun, Daniel Vilela Oliveira and Thomas Bredow

    Version of Record online: 22 FEB 2018 | DOI: 10.1002/jcc.25195

    Thumbnail image of graphical abstract

    Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. The calculated lattice parameters are an improvement over the standard basis sets for DFT and HF methods.

  2. Molecular dynamics coupled with a virtual system for effective conformational sampling

    Tomonori Hayami, Kota Kasahara, Haruki Nakamura and Junichi Higo

    Version of Record online: 21 FEB 2018 | DOI: 10.1002/jcc.25196

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    Graphical Abstract

    Two-dimensional (2D) free-energy landscape of two alanine peptides in an explicit solvent at 300 K, computed from an enhanced conformational sampling method, virtual-system coupled canonical molecular dynamics (VcMD). The 2D space is constructed by inter-molecular distance (λ) and mutual molecular orientation ( inline image), where inline image and inline image are unit vectors each of that represents molecular orientation of each peptide. The free energy is presented by potential of mean force (PMF) shown by color bar.

  3. Micellar polymerization: Computer simulations by dissipative particle dynamics

    Ruslan Shupanov, Alexander Chertovich and Pavel Kos

    Version of Record online: 21 FEB 2018 | DOI: 10.1002/jcc.25194

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    Micellar polymerization is a chemical process to grow stable polymer micelles from monomer dispersion. Worldwide researchers improve this technology year by year to get new polymer materials. But still there are many questions stay unclear in different modifications of micellar polymerization. Computer simulation allows us to explain different features of such useful technique.

  4. Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices

    Ashley L. Shoaf and Craig A. Bayse

    Version of Record online: 21 FEB 2018 | DOI: 10.1002/jcc.25186

    Thumbnail image of graphical abstract

    Graphical Abstract

    Trigger bonds in energetic materials are proposed to initiate explosive decomposition using Wiberg bond indices. Steric effects and repulsion induce twists that activate nitros but hydrogen bonds enhance stability. Unidirectional [BOND]OH hydrogen bonding deactivates the nitro involved in hydrogen bonding but activates the nitro with lone pair repulsion. %ΔWBIs can assign trigger bonds to help interpret impact sensitivities.

  5. Aluminum oxo-fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water

    Julia Schacht, Johannes Horst Budau, Nicola Gaston and Beate Paulus

    Version of Record online: 21 FEB 2018 | DOI: 10.1002/jcc.25183

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    Focusing on one possible intermediate structure of the so-called fluorolytic sol-gel synthesis, which is mainly protected by iso-propoxide groups, different aspects of this cluster were studied computationally. Besides the clusters stability during fluorination, we focused on its hydroxylation and its interaction with water. Transition states are determined for two different hydrolysis steps and NMR shifts are calculated.

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