International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 2

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. Toward more efficient density-based adaptive QM/MM methods

    Min Zheng, Jissy A. Kuriappan and Mark P. Waller

    Version of Record online: 9 DEC 2016 | DOI: 10.1002/qua.25336

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    An efficient density-based adaptive quantum mechanical/molecular mechanical scheme in a single-step using a Voronoi partitioning scheme is presented. An adaptive search region lowers the computational time by reducing the size of the system included for interaction analysis. An adaptive QM core enables the system to adapt to the formation/breaking of both strong and weak interactions.

  2. On the applicability of time-dependent density functional theory (TDDFT) and semiempirical methods to the computation of excited-state potential energy surfaces of perylene-based dye-aggregates

    Christof Walter, Veronika Krämer and Bernd Engels

    Version of Record online: 8 DEC 2016 | DOI: 10.1002/qua.25337

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    Excited states of dye aggregates are of vital importance for organic electronics. However, the computation of the excited states that arise from the intermolecular interaction is not trivial. Using perylene-based dimers as a model, it is demonstrated that the longitudinal displacement in which are usually considered to be of minor importance, can become vital for qualitatively correct calculations of the potential energy surface.

  3. Rovibrational spectra of bounded diatomic molecules

    Sonia Lumb, Shalini Lumb and Vinod Prasad

    Version of Record online: 5 DEC 2016 | DOI: 10.1002/qua.25339

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    Boundary alters the rovibrational spectrum and hence the number of bound states of a molecule. The energy spectra, radial dipole matrix elements, static polarizability, and Stark shift have been studied as a function of boundary parameter. This study provides an insight into the behavior of trapped molecules, for example, in zeolites or fullerenes and hence can be useful in analyzing actual molecules under analogous situations.

  4. An insight into C[BOND]H···N hydrogen bond and stability of the complexes formed by trihalomethanes with ammonia and its monohalogenated derivatives

    Nguyen Thi Hong Man, Pham Le Nhan, Vien Vo, Duong Tuan Quang and Nguyen Tien Trung

    Version of Record online: 30 NOV 2016 | DOI: 10.1002/qua.25338

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    To elucidate the origin of the C[BOND]H···N hydrogen bond, the interactions of CHX3 ((X = F, Cl, Br) with ammonia and its monohalogenated derivatives, NH2Y (Y = F, Cl, Br), are investigated by means of first-principles calculations. The hydrogen bond strength can be classified in terms of the proton affinity of the N site of NH2Y and the deprotonation enthalpyof the C[BOND]H bond in the isolated trihalomethane monomers.

  5. Structures, stabilities, and electronic properties of fullerene C36 with endohedral atomic Sc, Y, and La: A dispersion-corrected DFT study

    Alan Miralrio and Luis Enrique Sansores

    Version of Record online: 27 NOV 2016 | DOI: 10.1002/qua.25335

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    The M@C36 (M = Sc, Y, and La) are part of a family of experimentally obtained endohedral metallofullerenes. For the first time, these compounds are studied theoretically. Results were obtained at the dispersion-corrected DFT level PBE-D3(BJ)/def2-TZVP. Binding energies explain the abundances obtained experimentally. Their small HOMO-LUMO gaps denote high reactivity. The bond between Y and Sc with the cage is mostly covalent and ionic in the case of La. Their stabilities are not increased by aromaticity.