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  1. No Access

    Article

    Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum–mechanical methods

    Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynami...

    Vladimir Pomogaev, Anna Pomogaeva, Pavel Avramov… in Theoretical Chemistry Accounts (2011)

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    Article

    Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method

    The investigations of one-dimensional periodic associations of benzo-2,1,3-chalcogendiazoles have been carried out by the elongation method. S, Se and Te chalcogens have been in use. For the polymers, band str...

    Anna Pomogaeva, Feng Long Gu, Akira Imamura, Yuriko Aoki in Theoretical Chemistry Accounts (2010)

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    Article

    Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method

    A quantum-chemical analysis of the central metal effect on the (hyper)polarizabilities of meso-meso-linked metalloporphyrin (MP) oligomers was carried out using elongation finite-field (ELG-FF) method. It is foun...

    Li Kai Yan, Anna Pomogaeva, Feng Long Gu, Yuriko Aoki in Theoretical Chemistry Accounts (2010)