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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 ...
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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...
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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...
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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...
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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...
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Article
Open AccessIntermediate electrostatic field for the elongation method
A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix...
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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...
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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...
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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...
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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...
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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...
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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...
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Article
Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Systems