International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 17

Impact Factor: 2.92

ISI Journal Citation Reports © Ranking: 2016: 12/100 (Mathematics Interdisciplinary Applications); 12/35 (Physics Atomic Molecular & Chemical); 58/145 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. You have free access to this content
    Numerical methods for the inverse problem of density functional theory

    Daniel S. Jensen and Adam Wasserman

    Version of Record online: 17 JUL 2017 | DOI: 10.1002/qua.25425

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    The inverse problem of density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. This tutorial describes several numerical inverse-DFT methods with a special focus on convergence. A thorough description of numerical errors is also provided and shown to be essential in designing accurate and efficient inverse-DFT methods.

  2. Quantum reaction dynamics of C(1D) + HD [RIGHTWARDS ARROW] CH(CD) + D(H) on the ground state potential energy surface

    Zhao-Peng Sun, Wen-Kai Zhao and Chuan-Lu Yang

    Version of Record online: 14 JUL 2017 | DOI: 10.1002/qua.25431

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    The reaction between excited carbon atom C(1D) and the hydrogen molecule, or its isotopic variants, plays a significant role in atmospheric and cosmic chemistry. Simulated quantum reaction dynamics of C(1D) + HD displays temperature dependence of initial state-specified rate constants compared with experimental results.

  3. Intermolecular interactions in group 14 hydrides: Beyond C[BOND]H···H[BOND]C contacts

    Jorge Echeverría, Gabriel Aullón and Santiago Alvarez

    Version of Record online: 12 JUL 2017 | DOI: 10.1002/qua.25432

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    E···H (E = Si, Ge, Sn) and H···H short interactions are present in the crystal structures of many group 14 hydrides derivatives. The strength of the interaction increases when descending down the group, and is reinforced by a backbone effect that results in very large dissociation energies for dimers of polymeric molecules.

  4. A theoretical study for the regioselective Diels–Alder reaction of 5,6-fulleroid with strained anti-Bredt olefins

    Naohiko Ikuma

    Version of Record online: 10 JUL 2017 | DOI: 10.1002/qua.25438

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    DFT calculations and activation strain model clarify the higher regioselectivity of anti-Bredt olefin of fulleroid, the 5,6-methylene bridged fullerene derivative. The addition of noncyclic diene at the anti-Bredt olefin shows lower activation energy due to the larger increase of interaction energy than the destabilization of strain energy, while cyclic diene has similar activation energies in both anti-Bredt and another olefin additions.

  5. Density functional evaluation and a feasibility study of intramolecular thione–thiol tautomerization

    Elambalassery G. Jayasree and Soorya Sreedevi

    Version of Record online: 7 JUL 2017 | DOI: 10.1002/qua.25427

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    Thiocarbonyl compounds are fascinating molecules with wide range of biological activities. Different density functionals are benchmarked for geometry and energetics evaluation of such systems and their tautomerization reaction. Hybrid functionals, such as M06-2X and M05-2X, followed by wB97 are found to perform well with basis sets 6-31 + G* and 6-31++G**. Theoretical work is used to investigate the feasibility of tautomerization in three simple and biologically relevant thiocarbonyl systems and in 4′-phosphopantothenoylcysteine decarboxylase catalyzed enzymatic reaction.