International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 23

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. Improving on equilibrium isotropic nuclear shielding constants

    Yee-Hong Ng and Ryan P. A. Bettens

    Version of Record online: 20 OCT 2016 | DOI: 10.1002/qua.25303

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    At the 99% confidence level, zero-point vibrational corrections via second-order perturbation theory do not improve the agreement of B3LYP/aug-cc-pVTZ and KT2/aug-cc-pVTZ calculated equilibrium shielding constants σeq with experiment. The scaled and systematically corrected shielding constants are also found to be statistically no different from CCSD(T)/aug-cc-pCV[TQ]Z calculated σeq. The use of scaling factors and systematic corrections could thus provide a cheaper but yet reasonably accurate alternative for the study of nuclear shielding constants of larger systems.

  2. A computational study of ion speciation in mixtures of protic ionic liquids with various molecular solvents: Insight into the solvent polarity and anion basicity

    Jiayao Huang, Aiping Fu, Hongliang Li, Hao Li, Tianshu Chu and Zonghua Wang

    Version of Record online: 4 OCT 2016 | DOI: 10.1002/qua.25296

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    Understanding the relationship between the ion speciation of particular ionic liquids and their cosolvent with varying concentration and polarity is important for both fundamental research and practical applications. Density functional theory calculations provide an insight into the ion pairing formation process of protic ionic liquids dissolved in different solvents. The different separation nature of the solvents can be explained in term of their unique hydrogen bond donor and acceptor abilities.

  3. Are there reliable DFT approaches for 13C NMR chemical shift predictions of fullerene C60 derivatives?

    Arthur R. Tulyabaev, Ilya I. Kiryanov, Ilnaz S. Samigullin and Leonard M. Khalilov

    Version of Record online: 4 OCT 2016 | DOI: 10.1002/qua.25299

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    Basis sets and commonly used density functionals are tested for the 13C NMR chemical shift predictions of fullerene C60 derivatives. GIAO-X3LYP/6-31G approach shows the lowest deviations from the experimental data in computing the 13C NMR chemical shifts for pristine C60 and its derivatives. However, the choice of hybrid functional was shown to have less effect on the results than that of the basis set.

  4. Depurated inversion method for orbital-specific exchange potentials

    Alejandra M. P. Mendez, Darío M. Mitnik and Jorge E. Miraglia

    Version of Record online: 22 SEP 2016 | DOI: 10.1002/qua.25295

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    This work presents exchange potentials for specific orbitals calculated by inverting Hartree–Fock wavefunctions. The characteristic poles and divergences caused by the presence of orbital nodes (formal and spurious) are dealt with the depurated inversion method. The method allows to obtain accurate singularity-free effective one-electron local potentials with only few parameters.