International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 15

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. Selective separation of strontium by multitopic ion-pair receptor: A DFT exploration

    Biswajit Sadhu, Mahesh Sundararajan, Anilkumar Pillai, Rajvir Singh and Tusar Bandyopadhyay

    Version of Record online: 18 JUN 2017 | DOI: 10.1002/qua.25418

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    Theoretical investigation predicts that K+ selective multitopic ion-pair receptors possess remarkable selectivity for Sr2+ in nitrate media. The structures and preferable binding modes of metal nitrate salts with the ion-pair receptor are studied by means of density functional theory. Based on computed thermodynamic values, two step solvent extraction methodology is proposed for selective separation of chemically alike Ca2+/Sr2+ pair using this receptor.

  2. The influence of noncovalent interactions in metal-free organic dye molecules to augment the efficiency of dye sensitized solar cells: A computational study

    Abul Kalam Biswas, Amitava Das and Bishwajit Ganguly

    Version of Record online: 15 JUN 2017 | DOI: 10.1002/qua.25415

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    The efficiency of dye sensitized solar cells can be enhanced by achieving better planarity of the metal-free organic dye molecules and the thinning of their aggregation on the semiconductor surface. Computed results suggest that designed dyes with phsophazene groups achieve such dual properties.

  3. Carbon–sulfur chains: A high-resolution infrared and quantum-chemical study of C3S and SC7S

    John B. Dudek, Thomas Salomon, Sven Fanghänel and Sven Thorwirth

    Version of Record online: 14 JUN 2017 | DOI: 10.1002/qua.25414

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    Carbon–sulfur clusters are an astronomically relevant class of binary carbon-rich systems whose high-resolution infrared fingerprints have received little attention so far. In the course of the present study, two such clusters, C3S and SC7S, have been investigated through a combination of infrared laser spectroscopy and high-level quantum-chemical calculations. The present study marks the first high-resolution spectroscopic characterization of SC7S.

  4. Dissociation of sulfur oxoacids by two water molecules studied using ab initio and density functional theory calculations

    You Kyoung Chung and Seong Kyu Kim

    Version of Record online: 13 JUN 2017 | DOI: 10.1002/qua.25419

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    H2S2-4O6 species and their hydrated clusters are investigated by means of first-principles approaches. This series of molecules differ by the kind of or the number of atoms connecting two SO3H moieties, which provides variable structural flexibility. All deprotonated conformers form a unique H-bonding network structure, in which H3O+ units are H-bonded to each oxygen atom of two SO3 moieties and the second water molecule, which is in turn H-bonded to one SO3 moiety.

  5. DSD-PBEP86-NL and DOD-PBEP86-NL functionals for noncovalent interactions: Basis set effects and tentative applications to large noncovalent systems

    Feng Yu, Ling-Xiao Fu and Yu Yang

    Version of Record online: 13 JUN 2017 | DOI: 10.1002/qua.25417

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    Double-hybrid density functionals are routinely in use in the study of electronic structure properties of molecules. In particular, the DSD-PBEP86-NL and DOD-PBEP86-NL functionals yield promises for the studies of noncovalent interactions. The basis set effects on these two functionals have been benchmarked. Triple-ζ basis sets, such as cc-pVTZ and def2-TZVPP, with half counterpoise corrections are found to represent the right balance of accuracy and computational cost.