International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 18

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. FemEx—female excellence in theoretical and computational chemistry (pages 1195–1196)

    Benedetta Mennucci, Odile Eisenstein, Heike Fliegl, Kathrin H. Hopmann, Trygve Helgaker and Kenneth Ruud

    Article first published online: 29 JUL 2015 | DOI: 10.1002/qua.24961

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    Quantum-classical path integral: A rigorous approach to condensed phase dynamics (pages 1209–1214)

    Nancy Makri

    Article first published online: 29 JUL 2015 | DOI: 10.1002/qua.24975

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    The quantum-classical path integral formulation allows a consistent dynamical treatment of quantum (electron, proton or molecular) and classical (solvent) degrees of freedom. The classical mechanism of decoherence, whereby the phase of the quantum particle is altered by the trajectory of the solvent in the classical path approximation, is exploited to facilitate convergence.

  3. Structural, nonlinear optical, and vibration properties of the C40H10 buckybowl modified with nitrogen atoms

    Weiqi Li, Xin Zhou, Qiang Wang, Zhuang Xiong and Wei Quan Tian

    Article first published online: 29 JUL 2015 | DOI: 10.1002/qua.24976

    Thumbnail image of graphical abstract

    Nitrogen doping is very effective in stabilizing the curved carbon structures and tuning the electronic and nonlinear optical property of buckybowls. The possibility to tune chemical and physical properties of buckybowl compounds by introducing heteroatoms in carbon bowl is expected to open up a new door for the design of novel optical and electronic materials.

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    Quantum chemistry of organocuprates as intermediates of catalytic and photochemical reactions

    Elena N. Golubeva, Oleg I. Gromov, Georgy M. Zhidomirov and Ekaterina M. Zubanova

    Article first published online: 29 JUL 2015 | DOI: 10.1002/qua.24982

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    Application of DFT techniques to estimate structures and properties of organocuprates(II) and (III) intermediates of catalytic and photochemical reactions is reviewed. Reasonable agreement of calculated EPR parameters and UV-Vis spectra of organocuprates with experiment allowed not only to determine the composition and geometry of such complexes but also to discuss their electronic properties.

  5. Photomagnetic and nonlinear optical properties in cis-trans green fluoroprotein chromophore coupled Bis-imino nitroxide diradicals

    Debojit Bhattacharya, Suranjan Shil, Anirban Misra, Laimutis Bytautas and Douglas J. Klein

    Article first published online: 22 JUL 2015 | DOI: 10.1002/qua.24981

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    Density Functional Theory calculations are benchmarked for their ability to provide new insights in the photomagnetic and nonlinear optical (NLO) properties of three bis-imino nitroxide-based green fluorescent protein chromophore coupled diradicals. Calculations reveal new significant features exhibited by their cis and trans conformers. Changes in exchange magnetic coupling constants during trans to cis conversion are related to aromaticity indices, and NLO response properties in these diradical systems reveal unusually large static first hyperpolarizabilities.

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