International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 1

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Reaction mechanism and Z-selectivity for chelated Ru-catalyzed AROCM of endic anhydride and propene: A DFT study (pages 35–41)

    Bao-Lin Zhu, Xian-Yong Pang and Gui-Chang Wang

    Article first published online: 24 NOV 2015 | DOI: 10.1002/qua.25033

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    Controlling olefin geometry during asymmetric ring opening cross metathesis while still maintaining high stereoselectivity has challenged chemists in recent years. Density functional theory calculations provide insights into the mechanism of the ring opening reaction in olefin metathesis with Ru catalyst and the nature of its Z-selectivity. Calculations prove that the side-bound attack and Z-selectivity is favored and the elemental step of cycloreversion is found to be the rate-determining step.

  2. Dynamics of electronic motion in hydrogen atom under parallel strong oscillating magnetic field and intense laser fields

    M. Sadhukhan, Amlan K. Roy, P. K. Panigrahi and B. M. Deb

    Article first published online: 23 NOV 2015 | DOI: 10.1002/qua.25045

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    The strong oscillating magnetic field localizes the electron density more around the nucleus of H atom. The laser electric field, when in phase with the magnetic field, sweeps the electron density more toward nucleus. As a result, the ionization decreases with increasing laser intensity.

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    Many-body effects in optical response of graphene-based structures

    L. G. Bulusheva, O. V. Sedelnikova and A. V. Okotrub

    Article first published online: 23 NOV 2015 | DOI: 10.1002/qua.25046

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    Many-body interactions may markedly modify the optical transitions in graphene-based structures. This review analyses the changes in the excitonic binding energy depending on deformation or size-confinement of graphene lattice and interlayer coupling. The theoretical results are compared with optical absorption and low-loss EEL spectra.

  4. Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

    Mario Barbatti and Kakali Sen

    Article first published online: 23 NOV 2015 | DOI: 10.1002/qua.25049

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    Semiclassical simulations of spectrum and dynamics of complex molecules require statistical sampling of coordinates and momenta. The effects of using thermal and quantum samplings to create initial conditions for dynamics and spectrum simulations are analyzed for pyrrole as test case. There are significant differences in the results obtained with each of these two approaches. Overall, quantum sampling based on a Wigner distribution renders superior results compared to the experiments.

  5. A theoretical understanding of the energy difference between singlet and triplet states of oligoacene molecules

    Dongwook Kim

    Article first published online: 18 NOV 2015 | DOI: 10.1002/qua.25047

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    Thermally activated delayed fluorescence (TADF) phenomenon provides a viable way to replace expensive heavy-metal containing phosphors with cheap organic luminophores for OLED applications. One of the key parameters for the efficacy of such interconversions is the singlet-triplet energy difference, ΔEST. Quantum chemical calculations provide better understanding of this phenomenon and explain the difference in the nature of singlet and triplet excited states and the origin of ΔEST via excitation energy decomposition.