International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 21

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. 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.

  2. Interactions between temozolomide and guanine and its S and Se-substituted analogues

    Okuma Emile Kasende, Aristote Matondo, Jules Tshishimbi Muya and Steve Scheiner

    Version of Record online: 19 SEP 2016 | DOI: 10.1002/qua.25294

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    The temozolomide molecule (TMZ) is attracting growing attention by virtue of its ability to serve as a DNA alkylating agent. First-principles calculations provide insight into the interaction of TMZ with guanine analogues. Replacement of O of guanine by S or Se yields three different geometries of heterodimer complexes with TMZ. This substitution has relatively little effect on preferred structures or energetics. Most minima contain H-bonds, even those that are dominated by π-π interactions.

  3. Theoretical study of selenium and tellurium impurities in (ZnO)6 clusters using DFT and TDDFT

    Nour El Houda Bensiradj, Amar Saal, Azeddine Dekhira and Ourida Ouamerali

    Version of Record online: 16 SEP 2016 | DOI: 10.1002/qua.25287

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    Zinc oxide (ZnO) nanostructures have attracted growing interest due to their potential applications in many technological fields, including optoelectronics, the glass industry, and energy. The presence of impurities, in particular selenium and tellurium, in ZnO based clusters can affect their structural and spectroscopic properties. Some of these doped nanostructures have favorable Terahertz emission characteristics that make them good candidates for applications in biology and medicine.

  4. Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)2CN]−•: A theoretical study of halogen bonds in conducting or magnetic molecular materials

    Chengxi Zhao, Yunxiang Lu, Guimin Wang and Weiliang Zhu

    Version of Record online: 14 SEP 2016 | DOI: 10.1002/qua.25293

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    Halogen bonding interactions between N-methyl-3-halopyridinium cations and cyano-substituted anion radicals were systematically studied using density functional theory calculations. These interactions are predicted to be essentially linear and very strong. Therefore, they should play a pivotal role in influencing the crystal structures of molecular conductors or magnets. In addition, the electrostatics plays a major role in the attraction of these interactions.

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