14 Result(s)

Article

Development of mobile phases containing high concentrations of UV–Vis absorbable components for ion chromatographic separation of anions with indirect photometric detection

A new method of how to use high concentrations of UV–Vis absorbable components in mobile phases for ion chromatographic separation of anions with indirect photometric detection (IPD) was developed. The UV–Vis ...

**ong Jun Zuo, **hui Liu, Feng Long Gu in Chemical Papers (2023)

Article

Physical Insight for Grafting Polymer Chains onto the Substrate via Computer Simulations: Kinetics and Property

Molecules adsorbed or attached on a surface is a quite basic phenomenon in numerous chemical or biological systems. Grafting-onto is considered as a feasible way to achieve it. The grafting reaction is essenti...

Chi-**n Liang, Hui Lu, Bai-Ying Huang, Ji-Yuan **ng… in Chinese Journal of Polymer Science (2022)

Article

Nifedipine degradation by an electro-oxidation process using titanium-based RuO₂–IrO₂–TiO₂ mixed metal oxide electrode

The interest in new emerging pollutants (NEPs) does not only focus on the main compounds but also the degradation or intermediate products. It is important to have an effective primary treatment for the remova...

Mohd Dzul Hakim Wirzal, Palanivel Sathishkumar, Lina Abdullah Alshahrani… in Chemical Papers (2021)

Article

Heavy metal pollution in immobile and mobile components of lentic ecosystems—a review

With growing population and urbanization, there is an increasing exploitation of natural resources, and this often results to environmental pollution. In this review, the levels of heavy metal in lentic compar...

Ramakrishnan Anu Alias Meena… in Environmental Science and Pollution Resear… (2018)

Article

DFT study of benzyl alcohol/TiO₂ interfacial surface complex: reaction pathway and mechanism of visible light absorption

We propose a new pathway for the adsorption of benzyl alcohol on the surface of TiO₂ and the formation of interfacial surface complex (ISC). The reaction free energies and reaction kinetics were thoroughly invest...

Lei Zhao, Feng Long Gu, Minjae Kim, Maosheng Miao… in Journal of Molecular Modeling (2017)

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)

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)

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)

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)

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)

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)

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)

Article

Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Systems

Feng Long Gu, Peter Otto, Janos Ladik in Molecular modeling annual (1997)