Journal of Computational Chemistry

Cover image for Vol. 38 Issue 25

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

Impact Factor: 3.229

ISI Journal Citation Reports © Ranking: 2016: 53/166 (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. Prediction of the reduction potential in transition-metal containing complexes: How expensive? For what accuracy?

    Guangchao Liang, Nathan J. DeYonker, Xuan Zhao and Charles Edwin Webster

    Version of Record online: 11 AUG 2017 | DOI: 10.1002/jcc.24894

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    As one of the most important electrochemical parameters of transition metal complexes, the reduction potential is widely used to quantitatively understand the ligand and metal effects in various chemical phenomena and catalytic reactions. However, accurate prediction of reduction potential in transition metal system encounters great difficulties and challenges. We present a computational study of a diverse set of organic, inorganic, and organometallic complexes to report on relatively reliable and inexpensive DFT functional/basis set/solvation model combinations. These combination show acceptable accuracy in computing reduction potentials of transition metal complexes.

  2. iVI: An iterative vector interaction method for large eigenvalue problems

    Chao Huang, Wenjian Liu, Yunlong Xiao and Mark R. Hoffmann

    Version of Record online: 10 AUG 2017 | DOI: 10.1002/jcc.24907

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    The proposed iterative Vector Interaction (iVI) method for eigenpairs of large symmetric/Hermitian matrices works with a fixed-dimensional search space that is determined automatically, and converges monotonically from above to the exact exterior/interior roots.

  3. Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

    Masahiko Nakano, Takeshi Yoshikawa, So Hirata, Junji Seino and Hiromi Nakai

    Version of Record online: 10 AUG 2017 | DOI: 10.1002/jcc.24912

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    Higher-order coupled-cluster (CC) and Møller–Plesset (MP) perturbation theories were implemented by the tensor contraction engine, a computerized symbolic algebra system, and extended to the linear-scaling divide-and-conquer (DC) approach. The computational accuracy and efficiency of these methods were examined for hydrogen halides and their zig-zag chains. These methods achieved a quasi-linear-scaling computational cost with respect to the system size without loss of accuracy.

  4. Early days of quantum crystallography: A personal account

    Vladimir Tsirelson

    Version of Record online: 9 AUG 2017 | DOI: 10.1002/jcc.24893

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    Using the intrinsic properties of the one-electron single-determinant density matrix allows its approximate reconstructing from the coherent X-ray diffraction structure factors measured experimentally.

  5. A DFT study on 1,4-dihydro-1,4-azaborinine annulated linear polyacenes: Absorption spectra, singlet-triplet energy gap, aromaticity, and HOMO–LUMO energy modulation

    Ramachandran Rakhi and Cherumuttathu H. Suresh

    Version of Record online: 7 AUG 2017 | DOI: 10.1002/jcc.24868

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    We show that 1,4-dihydro-1,4-azaborinine annulated linear polyacene mimics are excellent systems for modulating HOMO–LUMO energy gap and singlet-triplet energy gap for optoelectronic applications.

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