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. Solvent effect on the tautomers' stabilities of protonated N,N-dimethylnitrosamine: The role of hydrogen bonds network

    Railton B. de Andrade, Elizete Ventura and Silmar A. do Monte

    Version of Record online: 27 OCT 2016 | DOI: 10.1002/qua.25311

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    A deep understanding of the factors that contributes to the destruction of carcinogenic molecules, like N,N-dimethylnitrosamine, in aqueous medium is of prime importance for research in biology and medicine. Among these factors are the relative stabilities of tautomers. Theoretical results indicate that the stabilities of these solvated structures are governed not only by the number of hydrogen bonds but also by the geometry of the network. This is true for related systems as well.

  2. Noninnocence of the ligand atoms in iron-porphine: Chemical consequences of the delocalized electron spin

    Adam Johannes Johansson

    Version of Record online: 26 OCT 2016 | DOI: 10.1002/qua.25306

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    The delocalised electron spin on iron-porphine suggests ligand noninnocence towards radicals. DFT calculations reveal the ligands kinetic capability of abstracting a hydrogen atom. What implications could this reactivity have for iron-porphine and heme catalysis?

  3. A simple model for the Slater exchange potential and its performance for solids

    Kati Finzel and Alexey I. Baranov

    Version of Record online: 24 OCT 2016 | DOI: 10.1002/qua.25312

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    On the set of 22 ionic, covalent and van der Waals solids including strongly correlated transition metal oxides, it is shown how to significantly improve upon the LDA band gaps by 50% while still employing functionals of first rung of Jacob?s ladder. The improvement is achieved by a non-analytical density functional framework, that allows more flexible potential expressions than usual analytical density functional approximations.

  4. Machine learning for atomic forces in a crystalline solid: Transferability to various temperatures

    Teppei Suzuki, Ryo Tamura and Tsuyoshi Miyazaki

    Version of Record online: 24 OCT 2016 | DOI: 10.1002/qua.25307

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    A machine-learning model on crystalline silicon to predict the atomic forces is constructed using a quantum-mechanical dataset taken from canonical-ensemble simulations at a higher temperature, or an upper bound of the temperature range. With this model, the force prediction errors are about 2% or smaller with respect to the corresponding force ranges, in the temperature region between 300 K and 1650 K for systems containing 64 and 512 atoms.

  5. Isomeric effects on the self-assembly of a plausible prebiotic nucleoside analogue: A theoretical study

    Emmanuel Vallejo, Miguel Fuentes-Cabrera, Bobby G. Sumpter and Eduardo Rangel Cortes

    Version of Record online: 22 OCT 2016 | DOI: 10.1002/qua.25314

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    DHPA self-assembles on Au111) into a long supramolecular polymer. A model of this complex is investigated by means of DFT. The theoretical study suggests that a double-helical structure made of DHPA molecules, reminiscent of DNA and which could find applications in prebiotic chemistry and nanotechnology, is stable even at room temperature.