International Journal of Quantum Chemistry

Cover image for Vol. 118 Issue 7

Impact Factor: 2.92

ISI Journal Citation Reports © Ranking: 2016: 12/100 (Mathematics Interdisciplinary Applications); 12/36 (Physics Atomic Molecular & Chemical); 59/146 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. The ability of Ex2Box4+ to interact with guests containing π-electron-rich and π-electron-poor moieties

    Glaucio R. Nagurniak, Giovanni F. Caramori, Alvaro Muñoz-Castro, Renato L. T. Parreira and Éder H. da Silva

    Version of Record online: 16 FEB 2018 | DOI: 10.1002/qua.25607

    Thumbnail image of graphical abstract

    Ex[2]Box4+ is able to trap guests containing both π-electron rich and π-electron poor moieties. The results point strictly to host–guest interactions are mainly noncovalent (dispersion) and no significant charge-transfer is observed.

  2. Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si18H12 and Si19H12 clusters

    Mark V. Gordeychuk, Konstantin P. Katin, Konstantin S. Grishakov and Mikhail M. Maslov

    Version of Record online: 16 FEB 2018 | DOI: 10.1002/qua.25609

    Thumbnail image of graphical abstract

    A genetic algorithm is combined with density functional theory to predict how cylindrical spatial confinement affects the structural characteristics and optical adsorption spectra of the low-energy Si18H12 and Si19H12 isomers. The ground states of these clusters are almost spherical buckyballs rather than earlier predicted aromatic structures constructed from Si20H20 dodecahedrane. If the clusters are under cylindrical spatial constrains, their ground states are oblong cages rather than prismanes.

  3. Predicting the primary fragments in mass spectrometry using ab initio Roby–Gould bond indices

    Khidhir Alhameedi, Björn Bohman, Amir Karton and Dylan Jayatilaka

    Version of Record online: 14 FEB 2018 | DOI: 10.1002/qua.25603

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    There is currently a scarcity of computational methods supporting the elucidation of unknown compounds by mass spectrometry. The highest intensity peak (base peak) in electron impact mass spectrometry can be predicted correctly for 65 out of 75 test molecules using the a newly developed protocol in which Roby–Gould bond indices are applied to ground state and cation ab initio wavefunctions.

  4. Binding maps for the study and prediction of bimetallic catalyst surface reactions: The case of methanol oxidation

    Eoghan L. Gormley and Robert F. Berger

    Version of Record online: 14 FEB 2018 | DOI: 10.1002/qua.25606

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    Focusing on the competing pathways of methanol oxidation on platinum and platinum/gold bimetallic catalysts, this article explores a novel density functional theory (DFT)-based approach to the study of reactions on catalyst surfaces. In this approach, maps are constructed showing the binding energies of relevant atoms and molecules at all sites on a surface, which merges the computational simplicity and intuitive clarity of binding energy calculations with the site sensitivity of transition state calculations.

  5. The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms

    Eduardo V. Ludeña, Edison X. Salazar, Mauricio H. Cornejo, Darío E. Arroyo and Valentin V. Karasiev

    Version of Record online: 13 FEB 2018 | DOI: 10.1002/qua.25601

    Thumbnail image of graphical abstract

    The effect of a shell-by-shell optimization of the expansion coefficients of the Liu-Parr expansion of the Pauli kinetic energy functional leads to striking improvements in the mean absolute error of the non-interacting kinetic energy functional. The results are the most accurate ones obtained to date for the representation of the non-interacting kinetic energy functional.