Journal of Computational Chemistry

Cover image for Vol. 38 Issue 10

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

Impact Factor: 3.648

ISI Journal Citation Reports © Ranking: 2015: 41/163 (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. Stabilization of activated fragments by shell-wise construction of an embedding environment

    Florian Krausbeck, Jan-Grimo Sobez and Markus Reiher

    Version of Record online: 25 FEB 2017 | DOI: 10.1002/jcc.24749

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    We present an algorithm for the automated atom-wise construction of molecular scaffolds around a few-atom fragment such that specific design goals implemented by a scoring function can materialize.

  2. Systematic derivation of implicit solvent models for the study of polymer collapse

    Bin Song, Nathaniel Charest, Herbert Alexander Morriss-Andrews, Valeria Molinero and Joan-Emma Shea

    Version of Record online: 25 FEB 2017 | DOI: 10.1002/jcc.24754

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    We present a systematic derivation of implicit models of water and study the effect of simplifying the representation of the solvent on the conformations of hydrophobic homopolymers of varying length. Starting from an explicit coarse-grained single site mW water model (black line in free energy profile), we develop an implicit solvent model (LJ, blue line) that reproduces the free energy of the contact pair between two hydrophobic monomers, an implicit solvent model (DP, green line) that captures the free energy of contact pair minima, desolvation barrier, and solvent-separated minima, and finally, we consider vacuum simulations (red line). Vacuum simulations outperform the implicit solvent simulations, with the implicit model involving a desolvation barrier producing spurious extended polymer conformations.

  3. Calculations of solid-state 43Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals

    Sean T. Holmes, Shi Bai, Robbie J. Iuliucci, Karl T. Mueller and Cecil Dybowski

    Version of Record online: 24 FEB 2017 | DOI: 10.1002/jcc.24763

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    Calculations of 43Ca magnetic-shielding and quadrupolar-coupling tensors for 10 solids, including inorganic materials and calcium carboxylates, are provided. This study compares the use of calculations using clusters to model a local portion of the lattice with calculations using periodic-boundary conditions. The variation in computed NMR parameters is assessed for Hartree–Fock theory and 17 density functionals based on agreement with experimental values.

  4. Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3

    Saswata Dasgupta and John M. Herbert

    Version of Record online: 24 FEB 2017 | DOI: 10.1002/jcc.24761

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    New quadrature grids have been developed for density functional theory. These grids are designed to provide accurate yet cost-effective evaluation of the current generation of exchange-correlation functionals, which are more demanding in terms of numerical quadrature as compared to the density functionals in widespread use in the 1990s. The relatively sparse “pruned” grids introduced here afford significant speedups with respect to “parent” grids that were selected for accuracy.

  5. Prediction on dielectric strength and boiling point of gaseous molecules for replacement of SF6 (pages 721–729)

    Xiaojuan Yu, Hua Hou and Baoshan Wang

    Version of Record online: 22 FEB 2017 | DOI: 10.1002/jcc.24741

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    New structure-activity relationship models have been established for predicting dielectric strengths and boiling points of gaseous molecules using the ab initio calculated descriptors, which are combinations of the density-dependent statistical properties of the electrostatic potential surface with molecular polarizability, electronegativity, and hardness. The novel theoretical model is capable of screening and designing new environment-friendly dielectrics as alternatives to sulfur hexafluoride.

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