Journal of Computational Chemistry

Cover image for Vol. 36 Issue 25

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

Impact Factor: 3.589

ISI Journal Citation Reports © Ranking: 2014: 36/157 (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. Application of a BOSS—Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions

    Jonah Z. Vilseck, Jakub Kostal, Julian Tirado-Rives and William L. Jorgensen

    Article first published online: 27 AUG 2015 | DOI: 10.1002/jcc.24045

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    The introduction of ab initio and density function methods into on-the-fly quantum mechanics and molecular mechanics (QM/MM) simulations is accomplished with a program interface whereby the Gaussian and BOSS software packages are tethered together. Improved agreement with experiment is found with MP2/CM5 QM/MM calculations compared with previously reported investigations using semiempirical methods.

  2. Computational assessment of electron density in metallo-organic nickel pincer complexes for formation of P[BOND]C bonds

    Joshua J. Eller and Karen Downey

    Article first published online: 25 AUG 2015 | DOI: 10.1002/jcc.24034

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    Nickel-based POCOP complexes are modeled with semi-empirical, Hartree-Fock, and density functional theory methods. DFT-B3LYP/6-31G* results suggest HOMO/LUMO electron densities anticipated to be suitable for catalytic hydrophosphination. These electron distributions are remarkably consistent across electron-donating, electron-neutral, and electron-withdrawing monodentate ligands, as well as with respect to alkyl vs aryl substituents on the diphosphinito ligand.

  3. d-AO spherical aromaticity in Ce6O8

    Xiaohu Yu, Artem R. Oganov, Ivan A. Popov and Alexander I. Boldyrev

    Article first published online: 18 AUG 2015 | DOI: 10.1002/jcc.24049

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    A highly stable bare Ce6O8 cluster of a spherical shape is predicted using evolutionary algorithm and DFT + U calculations. Natural bond orbital analysis, adaptive natural density partitioning algorithm, electron localization function, and partial charge plots demonstrate that the bare Ce6O8 cluster exhibits a unique 6c[BOND]2e chemical bonding, thus, explaining its exotic geometry and stability.

  4. Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation

    Ramon Carbó-Dorca

    Article first published online: 18 AUG 2015 | DOI: 10.1002/jcc.24021

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    A concise description of the Kekulé's historical origin of aromaticity and the current state of the field is given. Still, space is left for a discussion about the existence of aromaticity's quantum mechanical foundation. Quantum multimolecular polyhedra (QMP), based on density functions sets attached to QMP vertices, collective QMP distances, QSPR fundamental equation, and aromaticity descriptors are proposed as a way to construct an equation, able to estimate aromaticity via expectation values of Hermitian operators. Image created by Pep Camps, Girona.

  5. pKA in proteins solving the Poisson–Boltzmann equation with finite elements

    Ilkay Sakalli and Ernst-Walter Knapp

    Article first published online: 18 AUG 2015 | DOI: 10.1002/jcc.24053

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    pKA computation of titratable residues in proteins by an electrostatic continuum approach relies on the precise construction of molecular surfaces separating solvent and protein volume. Traditional approaches use simple cubic grids for solving the Poisson–Boltzmann equation (PBE) by finite differences. Here, finite elements of triangles and tetrahedrons are used covering surface and volume, respectively. Thus, high precision is obtained with less grid points, reducing the CPU time for solving the PBE considerably.

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