International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 6

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Theoretical prediction on the synthesis of 2,3-dihydropyridines through Co(III)-catalysed reaction of unsaturated oximes with alkenes

    Xiang-Biao Zhang, Bin-Bin Yu, Sheng-Meng Si and Song Wang

    Version of Record online: 15 FEB 2017 | DOI: 10.1002/qua.25353

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    Earth-abundant and cost effective Cobalt-based catalysts can replace the homologous group-9 rhodium-based ones. Insights on the synthesis reactions of 2,3-dihydropyridines, which are important starting materials for pharmaceuticals, from α,β-unsaturated oxime pivalates and alkenes can be provided by Density Functional Theory calculations. Electron-donating substituent groups on Cp* are found to increase the endergonicity and the apparent activation energy of the concerted metalation-deprotonation process, while electron-withdrawing substituent groups facilitate the reaction through the opposite effect.

  2. Ill-defined chemical concepts: The problem of quantification

    Jörg Grunenberg

    Version of Record online: 14 FEB 2017 | DOI: 10.1002/qua.25359

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    This article argues the controversial idea that some of the contemporary publications in chemistry are characterized by a confusion of ideas and concepts, and in part ill definitions. Exactly those ill-defined concepts lead, in the opinion of the author, to never ending controversies in the literature.

  3. Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach

    Masahiko Nakano, Junji Seino and Hiromi Nakai

    Version of Record online: 10 FEB 2017 | DOI: 10.1002/qua.25356

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    Kramers-unrestricted Hartree–Fock (KUHF) method, which partly exploits time-reversal symmetry, is formulated with the use of quaternion algebra. Acceleration in self-consistent field convergence is significant enough to pursue KUHF as a viable alternative in spin-dependent two-component relativistic calculations of open-shell systems.

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    Benchmarking density functionals in conjunction with Grimme's dispersion correction for noble gas dimers (Ne2, Ar2, Kr2, Xe2, Rn2)

    Attila Kovács, Jan Cz. Dobrowolski, Sławomir Ostrowski and Joanna E. Rode

    Version of Record online: 9 FEB 2017 | DOI: 10.1002/qua.25358

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    Grimme's recent D3 dispersion correction has been applied successfully in quantum chemical modeling of weak interactions, however, its performance for noble gases has not been tested in detail yet. The present study reports the benchmarking of eleven popular exchange-correlational functionals extended with the D3 correction for noble gas interactions.

  5. Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol

    Ellen T. Swann, Michelle L. Coote, Amanda S. Barnard and Manolo C. Per

    Version of Record online: 9 FEB 2017 | DOI: 10.1002/qua.25361

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    Accurate calculations of hydrogen abstraction reaction barrier heights require high-level treatment of electron correlation effects but most methods capable of this scale poorly with system size. Using methanol as a test case, Quantum Monte Carlo methods are shown to be as accurate as large-basis coupled cluster theory but with much better scaling. Careful choices of methodological parameters are used to significantly reduce the cost of these calculations, without compromising accuracy.