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DFT and TD-DFT study on structure and properties of organic dye sensitizer TA-St-CA
Cai-Rong Zhang,Zi-Jiang Liu,Yu-Hong Chen,Hong-Shan Chen,You-Zhi Wu,WangJun Feng,Dao-Bin Wang 한국물리학회 2010 Current Applied Physics Vol.10 No.1
The geometry, electronic structure, polarizability and hyperpolarizability of organic dye sensitizer TA-St-CA, which contains a π-conjugated oligo-phenylenevinylene unit with an electron donor.acceptor moiety, was studied using density functional theory (DFT), and the electronic absorption spectrum was investigated via time-dependent DFT (TD-DFT) with several hybrid functionals. The calculated geometry indicates that the strong conjugated effects are formed in the dye. The TD-DFT results show that the hybrid functional PBE1PBE and MPW1PW91 are more suitable than B3LYP for calculating electronic absorption spectra. The features of electronic absorption spectra were assigned on account of the qualitative agreement between the experiment and the calculations. The absorption bands in visible and near-UV region are related to photoinduced electron transfer processes, and the diphenylaniline group is major chromophore that contributed to the sensitization, and the interfacial electron transfer are electron injection processes from the excited dyes to the semiconductor conduction band. Compared with the similar dye D5, the good performance of TA-St-CA in dye-sensitized solar cells may be resulted from the higher energy level of the lowest unoccupied molecular orbital and the larger oscillator strengths for the most excited states with intramolecular electron transfer character.
The Influence of Circadian Gene Per2 on Cell Damaged by Ultraviolet C
( Yan You Liu ),( Yu Hui Wang ),( Zhou Jiang ),( Jing Xiao ),( Zheng Rong Wang ) 한국응용약물학회 2011 Biomolecules & Therapeutics(구 응용약물학회지) Vol.19 No.3
It has been shown that circadian genes not only play an important role on circadian rhythms, but also participate in other physiological and pathological activities, such as drug dependence, cancer development and radiation injury. The Per2, an indispensable component of the circadian clock, not only modulates circadian oscillations, but also regulates organic function. In the present study, we applied mPER2-upregulated NIH3T3 cells to reveal the relationship of mPer2 and the cells damaged by ultraviolet C (UVC). NIH3T3 cells at the peak of the expression of mPer2 induced by phorbol 12-myristate 13-acetate (PMA) demonstrated little damage by UVC evaluated by MTT assay, cell growth curves and cell colony-forming assay, compared with that at the nadir of the expression of mPer2. Overexpression of mPER2, accompanied p53 upregulated, also demonstrated protective effect on NIH3T3 cells damaged by UVC. These results suggest that mPer2 plays a protective effect on cells damaged by UVC, whose mechanism may be involved in upregulated p53.
Fan Zhang,Rong-Jun Zhang,Zi YiWang,Yu-Xiang Zheng,Song-You Wang,Hai-Bin Zhao,Liang-Yao Chen,Xiao Bin Liu,An Quan Jiang 한국물리학회 2013 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.63 No.1
Polycrystalline Pb(Zr0.35Ti0.65)O3 thin films prepared on Pt/Ti/SiO2/Si substrate by using solgel technique were characterized by using X-ray diffraction (XRD) and atomic force microscopy (AFM). The optical properties of the films were investigated by using spectroscopic ellipsometry (SE) with a four-phase optical model, air/roughness layer/PZT layer/Pt layer in the spectral range of 300 - 800 nm. The optical band gap of the films calculated following the Tauc’s Law was smaller than that of an amorphous PZT thin film with some microcrystals existing on the surface. The result indicates that the quantum-size effect leads to an increase in band gap when the crystalline dimensions become very small.
Yulun Nie,Rong Chen,Xike Tian,Yu-You Li 한국공업화학회 2019 Journal of Industrial and Engineering Chemistry Vol.76 No.-
The impact of surfactant on biomass adaptation and microbial community response in sewage treatmentwas studied by anaerobic membrane bioreactor (AnMBR). An increase in abundance and reduction indiversity for Firmicutes and Bacteroidetes but a decrease in distribution for Proteobacteria were observedwhen surfactant was present in sewage. A significant change at genus level in the microbial diversity anddistribution for Firmicutes and Bacteroidetes was confirmed due to the biomass adaptation process. Geobacter, Pseudomonas and Acinetobacter for LAS degradation were proven to be not efficient in thisstudy. In contrast, AE was efficiently degraded by Geobacter and converted into methane.
Yan Zhao,Juan Gu,Shao Ming,Shao Ming Chi,Yong Cun Yang,Yu Fei Wang,Hong You Zhu,Jian Hong Liu,Rong Huang 대한화학회 2008 Bulletin of the Korean Chemical Society Vol.29 No.11
representative bile salts, i.e., cholate (CA), deoxycholate (DCA), glycocholate (GCA) and taurocholate (TCA), has been investigated at 25 °C in phosphate buffer (pH 7.20) by fluorescence, circular dichroism and 2D NMR spectroscopy. The result indicated that the bis(β-cyclodextrin) 2 acts as fluorescent sensor and displays remarkable fluorescence enhancement upon addition of optically inert bile salts. Form the induced circular dichroism (ICD) and ROESY spectra, it is deduced that the phenyl moiety in the linker of bis(β-cyclodextrin) 2 is partially self-included in the CD cavity, and is not expelled out of the CD cavity upon complexation with bile guests. Owing to the cooperative host-tether-guest binding mode in which the linker and guest are coincluded in the two CD cavities, bis(β-cyclodextrin) 2 significantly enhanced binding ability and molecular selectivity as compared with the native β-cyclodextrin 1 through the simultaneous contributions of hydrophobic, hydrogen bond, and electrostatic interactions. The complex stability constants are discussed comparatively and globally from the viewpoints of multiple recognition between host and guest.
Structural and optical investigation of GaN grown by metal-organic Chemical Vapor Deposition
Xiao-Yong Gao,Liang-Yao Chen,Jing Li,Peng Zhou,Rong-Jun Zhang,Song-You Wang,Yue-Mei Yang,Yu-Xiang Zheng 한국물리학회 2004 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.44 No.32
Structural and optical properties of GaN grown on (0001)-oriented sapphire substrates by low pressure metal-organic chemical vapor deposition were investigated by XRD, ellipsometry, PL and other optical methods. The thickness of the GaN sample was about 1.5 m. Seen by XRD, the existence of the strong (0002) diraction peak with a very narrow FWHM value of 0.1 and the high order GaN (0004) diraction peak conrms a good quality of the GaN lms grown on sapphire substrate by using a multi-step growth procedure. Optical transparency of the GaN samples induces strong interference oscillations below E0 (3.44eV) in the measured dielectric function spectra and re ective spectra. In low temperature PL spectra, the red shift of the peak and decreased intensity of PL are visible. The former can be attributed to the involvement of band tail states, and the latter can be accounted for by the decreasing non-radiative recombination lifetime.