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Science china chemistry 2007年第4期50卷 468-475页

作者： WANG ZhengWu1 & YI XiZhang2 1 Department of Food Sciences & Technology, School of Agriculture and Biology, Shanghai Jiao Tong university, Shanghai 200240, china 2 institute of theoretical chemistry, shandong university, jinan 250100, china 1. Department of Food Sciences & Technology School of Agriculture and Biology Shanghai Jiao Tong University Shanghai 200240 China 2. institute of theoretical chemistry Shandong University Jinan 250100 China

By using the binary anionic/cationic surfactants system CH3(CH2)nOSO_3/CH3(CH2)nN+(CH3)3 as an ex-ample, the molecular exchanging energy (ε) of adsorption on the surface monolayer of aqueous solu-tion has been studied. ε can be obtained with two methods. One is from the relationship between ε and the molecule interaction parameter (β). This relationship is founded by considering that the adsorption of mixed surfactants on the surface monolayer of solution satisfies the dimensional crystal model condition under which β can be obtained by testing the surface tension of solution. The other is directly from the molecular structure of surfactants with the Lennard-Jones formula. The results for the studied system show that these two methods coincide well.

关键词： surfactant molecule exchanging energy dimensional crystal model

A theoretical investigation on the biocatalyst mechanism of Nicotinamidases

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A theoretical investigation on the biocatalyst mechanism of ...

The eigenenergies for ~3S excited states of the helium atom with CFPHGLF method

中国化学会第28届学术年会

作者： Qiao qing-an1,,Ma Cuihua1,Sun Lixiang1,Cai Zhengting1,Feng Dacheng1 1 School of chemistry and Materials Science,Ludong university,Yantai,shandong,264025,china 2 institute of theoretical chemistry,shandong university,jinan,shandong,250100,china

The mechanisms of nicotinamide hydrolyzation1,which was catalyzed by Nicotinamidases（EC 3.***.1.19）2,has been investigated by Density Functional Theory（DFT）.Three possible reaction pathways were located on the potential energy *** energy barrier for the concerted reaction was higher than the stepwise *** Zn2+ was coordinated with five residues and one water molecule in the active *** geometry structures,the relative energies for the reactants,intermediates,transition states and the target products were discussed as well as their electronic properties.

关键词： nicotinamide hydrolyzation energy barrier Zn2+ coordination

来源： cnki会议评论

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Chinese Journal of chemistry 1997年第1期15卷 13-16页

作者： WANG, Yi-Xuan DENG, Cong-Haoinstitute of theoretical chemistry, shandong university, jinan, shandong 250100, china institute of theoretical chemistry Shandong University Jinan Shandong 250100 China

The matrix elements of the correlation function between symmetric potential harmonics were first simplified into the analytical summation of the grand angular momentum. The correlation-function potential-harmonic and generalized Laguerre function method (CFPHGLF) proposed by us recently was then applied to directly solve the Schrodinger equation for n3S(n=2-5) excited states of the helium atom. With only 12 PHs, the convergent eigenenergies of 23S, 33S, 43S and 53S states were 2.17427, 2.06849, 2.03644, 2.02257 Eh, respectively. The errors only were 0.00096, 0.00020, 0.00007, 0.00005 Eh, when compared with the exact Hylleraas variational results respectively.

关键词： Hyperspherical coordinates potential harmonics helium atom

theoretical studies on the structures and reactivity of stannylenoids *** structures and isomerization of stannylenoid H_2SnLiF

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Chinese Journal of chemistry 1996年第4期14卷 310-314页

作者： QIU, Hua-Yu DENG, Cong-Haoinstitute of theoretical chemistry, shandong university, jinan, shandong 250100, china institute of theoretical chemistry Shandong University Jinan Shandong 250100 China

The structures of singlet stannylenoid H2SnLiF have been examined by ab initio MO theory. Four equilibrium states and three transition states of isomerization reaction are located. The calculation shows that the p-complex 1 is the most stable and experimentally detectable. The other three species, three-membered ring 2, o-complex 3 and tetrahedron 4, are also local minima on the potential energy surface, but are higher in energy.

关键词： Stannylenoid ab initio p-complex structure isomerization reaction

Dynamical symmetric group approach to potential energy surface of molecule O_3

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Chinese Science Bulletin 2000年第4期45卷 331-334页

作者： ZHENG Yujun & DING Shilianginstitute of theoretical chemistry, shandong university, jinan 250100, china institute of theoretical chemistry Shandong University Jinan China

Hamiltonian of an O3 molecule is classicized by using coherent states, and its potential energy surface is obtained. The surface and the contours are plotted. The calculated force constants and dissociation energies a... 详细信息

关键词： dynamical symmetric group potential energy surface molecule 03.

Nonvariational calculation of eigenenergies for ~3S states of helium-like systems

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Chinese Science Bulletin 1997年第4期42卷 301-304页

作者： WANG Yixuan and DENG Conghaoinstitute of theoretical chemistry, shandong university, jinan 250100, china institute of theoretical chemistry Shandong University Jinan China

COMPARED with the popular hyperspherical coordinate scheme, the HHGLF method proposed by Deng and others has the advantages of rapid hyperradial convergence, analytical solution and huge basis set calculation. However, the problem of slow convergence in the hyperangle part still exists as other hyperspherical harmonics (HH) methods do. To solve the prob-

关键词： hyperspherical coordinates 3S excited states nonvariational calculation helium-like systems.

DFT study of the conductance of molecular wire:The effect of coupling geometry and intermolecular interaction on the transport properties

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Science china chemistry 2006年第6期49卷 492-498页

作者： QI Yuanhua1,2, GUAN Daren1 & LIU Chengbu1 1. institute of theoretical chemistry, shandong university, jinan 250100, china 2. School of Physics and Microelectronics, shandong university, jinan 250061, china 1. institute of theoretical chemistry Shandong University Jinan 250100 China 2. School of Physics and Microelectronics Shandong University Jinan 250061 China

The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of the transport properties on the bias, the coupling geometry of the molecule-electrode interface, and the intermolecular interaction are examined in detail. The results show that the existence of the hydrogen atom at the end of the DTB molecule would significantly decrease the transmission coefficients, and then the differential conductance (dI/dV). By changing the position of the DTB molecule located between two electrodes a maximum value of calculated current is observed. It is also found that the intermolecular interaction will strongly influence the transport properties of the system studied.

关键词： non-equilibrium Green functions method, transmission spectrum, the molecular projected selfconsistent Hamiltonian, projected density of state.

Conduction Properties and Scattering Mechanisms in F-doped Textured Transparent Conducting SnO_2 Films Deposited by APCVD

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Journal of Materials Science & Technology 1997年第1期13卷 50-56页

作者： Deheng ZHANG(Dept. of Physics, shandong university, jinan 250100, china)Honglei MA(institute of Optoelectronic Materials and Devices, shandong university, jinan 250100, china) Dept. of Physics Shandong University Jinan 250100 China institute of Optoelectronic Materials and Devices Shandong University Jinan 250100 China

Transparent conducting F-doped texture SnO2 films with resistivity as low as 5× 10-4 Ω ·cm,with carrier concentrations between 3.5 × 1020 and 7× 1020 cm-3 and Hall mobilities from 15.7 to 20.1 cm2/(V/s) have been prepared by atmosphere pressure chemical vapour deposition (APCVD). These polycrystalline films possess a variable preferred orientation, the polycrystallite sizes and orientations vary with substrate temperature. The substrate temperature and fluorine flow rate dependence of conductivity, Hall mobility and carrier conentration fOr the resultingfilms have been obtained. The temperature dependence of the mobiity and carrier concentrationhave been measured over a temperature range 16～400 K. A systematically theoretical analysis on scattering mechanisms for the highly conductive SnO2 films has been given. Both theoretical analysis and experimental results indicate that for these degenerate, polycrystalline SnO2 ：F films in the low temperature range (below 100 K), ionized impurity scattering is main scattering mechanism. However, when the temperature is higher than 100 K, the lattice vibration scattering becomes dominant. The grain boundary scattering makes a small contribution to limit the mobility of the films.

关键词： SnO cm Conduction Properties and Scattering Mechanisms in F-doped Textured Transparent Conducting SnO2 Films Deposited by APCVD

THE ISOMERIC STRUCTURES OF H_2SnLiF,THE PROTOTYPE STANNYLENOID

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Chinese Chemical Letters 1996年第6期7卷 569-570页

作者： Hua Yu QIU and Cong Hao DENG(theoretical chemistry Group, shandong university, jinan 250100) shandong UNIV THEORET CHEM GRPJINAN 250100PEOPLES R CHINA

The structures of four isomeric forms of the medel stannylenoid, H2SnLiF, havebeen examined by ah initio MO theory. The most stable structure is suggested to be the p-complex 1. The other three species, three-membered ring 2,a-complex 3 and tetranedron 4, are also local minima on the potential energy surface, but are higher in energy

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Top 10 Influential Events in carbon neutrality and climate change response for 2023

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Frontiers in Energy 2024年第1期18卷 1-3页

作者： Research institute of Carbon Neutrality of Shanghai Jiao Tong university Research institute of Carbon Neutrality Shanghai Jiao Tong UniversityShanghai 200240China

In 2023, the global community intensified its efforts towards achieving carbon neutrality and addressing climate change, witnessing several impactful events. Research institute of Carbon Neutrality, Shanghai Jiao Tong university compiled the Top 10 Events (in chronological order) in the field of global carbon neutrality and climate change response for 2023, to share with readers these significant moments that document the ongoing ambition and collective efforts of human society.

关键词： neutral collective intensified