International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 11

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Concluding remarks (page 744)

    Wenjian Liu and Weihai Fang

    Article first published online: 13 APR 2015 | DOI: 10.1002/qua.24896

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    The validities of centrifugal sudden approximations in chemical reaction dynamics

    Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Article first published online: 6 APR 2015 | DOI: 10.1002/qua.24913

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    Centrifugal sudden (CS) approximations simplify the calculation associated of the Coriolis coupling matrix, thus, substantially reduces the computational cost for chemical dynamics both adiabatically and nonadiabatically. The validity of these approximations in time-dependent wave packet studies of chemical reaction dynamics, including ion-molecule adiabatic reactions and neutral nonadiabatic reactions ranging from triatomic to tetra-atomic and polyatomic systems, is put to the test here.

  3. Pristine and BN doped graphyne derivatives for UV light protection

    Barnali Bhattacharya, Ngangbam Bedamani Singh and Utpal Sarkar

    Article first published online: 4 APR 2015 | DOI: 10.1002/qua.24910

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    A systematic tunability of optical response of carbon-based nanomaterials is required for their application in hybrid solar cell, electroluminescence cell, light emitting cell, and organic electronics. The replacement of C[BOND]C bond by isoelectronic B[BOND]N bond is able to tune the optical response of the graphyne family of materials from the infrared to the UV region depending on doping site. This tunability suggests that graphyne materials can have probable applications in optoelectronics.

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    An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge (pages 700–721)

    Xiang-Yuan Li

    Article first published online: 4 APR 2015 | DOI: 10.1002/qua.24901

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    Solvent reorganization energy plays a key role in many nonequilibrium phenomena such as electron transfer and photoexcitation. The nonequilibrium solvation theory based on the constrained equilibrium principle is introduced and compared with more established approaches. In the case of Stokes shifts, comparison of the linear fittings by both the Lippert–Mataga equation and the presented theory show that the latter will produce a smaller cavity radius for the same dipole moment difference.

  5. Electronic structure and spectroscopic properties of 6-aminophenanthridine and its derivatives: Insights from density functional theory

    Hakkim Vovusha, Debapriya Banerjee, Nassima Oumata, Biplab Sanyal and Suparna Sanyal

    Article first published online: 4 APR 2015 | DOI: 10.1002/qua.24915

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    The choice of density functional is a factor of paramount importance for the study of the optical properties of molecules, and to understand the nature of electronic transition responsible for the absorption and emission process. The hybrid functionals and basis set dependence on the absorption and emission properties of biologically important molecules is studied along with the comparison of the theoretical results with experimental spectra.