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  1. No Access

    Article

    Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditions

    DFT calculations in both gaseous phase and solution are carried out to investigate the degradation mechanism of tetrabromobisphenol A (TBBPA) under photocatalytic UV/Fenton conditions. It is found that there e...

    **ao Huang, Liang Peng, Shaopeng Li, Feng Long Gu in Theoretical Chemistry Accounts (2015)

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    Article

    Geometry optimization for large systems by the elongation method

    Geometry optimization using the elongation method is developed at the Hartree–Fock level of theory. The formalism of elongation energy gradient and its accuracy have been validated by model systems calculation...

    Kai Liu, Talgat Inerbaev, Jacek Korchowiec, Feng Long Gu… in Theoretical Chemistry Accounts (2012)

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    Article

    Highly accurate O(N) method for delocalized systems

    The elongation method, developed in our groups, is an ab initio method approaching order O(N) type scalability with high efficiency and high accuracy (error <10−8 au/atom in total energy compared to the conventio...

    Yuriko Aoki, Oleksandr Loboda, Kai Liu… in Theoretical Chemistry Accounts (2011)

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    Article

    Alkali metal do** effect on static first hyperpolarizabilities of PMI chains

    An ab initio study of the effect on nonlinear optical (NLO) properties of medium-size polymethineimine (PMI) chains caused by do** with an alkali metal atom along the backbone is presented. Both the electron...

    Ling Zhi Kang, Talgat Inerbaev, Bernard Kirtman… 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)

  6. No Access

    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)

  7. No Access

    Article

    Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

    The elongation method has been applied to elucidate the spin-dependent behavior of the pyrrole-based spin-polarized molecular wire containing 1-pyrrolylphenyl nitronyl nitroxide with oligothiophene units under...

    Yuuichi Orimoto, Feng Long Gu, Jacek Korchowiec… in Theoretical Chemistry Accounts (2010)