International Journal of Quantum Chemistry

Cover image for Vol. 118 Issue 1

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. Adsorption of polycyclic aromatic hydrocarbons and inversion barriers of curved conjugated systems inside the molecular cage ExCage6+

    Pablo A. Denis and Federico Iribarne

    Version of Record online: 16 NOV 2017 | DOI: 10.1002/qua.25539

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    The molecular cage ExCage6+ decreases the inversion barriers of well curved conjugated systems, but the reductions are far from the values determined when stacking interactions are pushed to the limit. Host-guest interaction energies show a linear dependence with respect to the size of the PAH, but the shape of the guest must be considered.

  2. New theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO-11 molecular sieve

    Anibal Sierraalta, Rafael Añez, David S. Coll and Paola Alejos

    Version of Record online: 16 NOV 2017 | DOI: 10.1002/qua.25541

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    A hybrid QM/MM approach allows for the study of the distribution and acid strength of Brønsted sites in SAPO-11. Benzene and pyridine interact with a single acid site whereas in the case of NH3 two molecules can interact with only one acid site. In general, computational results show that the interaction energies of the molecules with the surface POH groups are stronger than with the surface SiOH groups.

  3. Ab initio quantum chemical calculation of electron density, electrostatic potential, and electric field of biomolecule based on fragment molecular orbital method

    Takeshi Ishikawa

    Version of Record online: 16 NOV 2017 | DOI: 10.1002/qua.25535

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    A point charge approximation is combined with the fragment molecular orbital method to reduce the computational effort of quantum chemical calculations of electrostatic properties. This approach allows for the accurate calculations of electrostatic potential values at the molecular surface of the human immunodeficiency virus type 1 protease (3128 atoms) at the MP2 level of theory with cc-pVDZ basis set.

  4. Exploring the mechanisms for the radical induced damage of 6-thioguanine

    Lakshmanan Sandhiya and Kittusamy Senthilkumar

    Version of Record online: 15 NOV 2017 | DOI: 10.1002/qua.25544

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    First-principles calculations reveal that the reactivity of 6-thioguanine (6-TG) is different from that of its canonical counterpart guanine. The additions of free radicals, such as •OH, •OCl, •OOH, and •OONO, the H-atom abstraction, and electron transfer reactions of 6-TG all confirm such finding. The strong stabilization of the thiocarbonyl group in 6-TG may be responsible for the observed change in the order of preferred reactive sites for oxidation of 6-TG and guanine.

  5. Toward separation of hydrogen isotopologues by exploiting zero-point energy difference at strongly attractive adsorption site models

    Toshiki Wulf and Thomas Heine

    Version of Record online: 15 NOV 2017 | DOI: 10.1002/qua.25545

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    Undercoordinated metal ions in porous materials act as isotopologue-selective hydrogen-affine sites. Density-functional theory in conjunction with anharmonic vibrational analysis of the degrees of freedom of H2 is used to screen divalent metal ions in M2(HCOO)4 paddlewheel and porphyrin model complexes for combinations with high D2-over-H2 selectivities to be investigated in future experimental studies.