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Computational studies on second-order nonlinear optical properties of solid-state materials

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Computational studies on second-order nonlinear optical prop...

中国化学会第十二届全国量子化学会议

作者： Zuju MA kechen wu State Key Laboratory of Structural Chemistry Laboratory of Theoretical and Computational ChemistryFujian Institute of Research on the Structure of MatterChinese Academy of Sciences

The solid-state nonlinear optical（NLO）materials play critical roles in the extension of laser frequencies tunnable through unltravoilet to infrared spectroscopic *** the past decades,the development of NLO materials has made great progress,but it is still a challenge to develop novel solid-state materials with significant NLO properties particularly applied in mid-to-far infrared *** present the recent advances in the computational studies on the second-order NLO properties of solid-state materials within the first principle DFT *** studies revealed some potential NLO materials:（1）the strain-induced improvements of second-order NLO response of strontium tetraborate crystal opening a new way to exploring NLO crystals;（2）simulations of LO and NLO properties of mercury iodate crystal predicting its applications in IR region;（3）evolutions of the structure-NLO property relationship of the multifunctional NLO material Na As *** computational study using quantum chemical approximations such as DFT methods now becomes an important tool to accelerate the discovery of advanced NLO solid-state *** presented results showed the efforts along this way.

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Theoretical study of a new category of transition metal silicates as the promising NLO materials

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Theoretical study of a new category of transition metal sili...

第十三届全国量子化学会议

作者： Jinyu Hu Zuju Ma Rongjian Sa kechen wu Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences

Applications in laser frequency conversion and advanced optical communication have triggered a real interest about the properties of nonlinear optical（NLO） materials. However, to find a better NLO material meeting all requirements is still a challenge. Recently, a new category of transition-metal silicates LiM[（TiO）SiO]（M = K, Rb）,meeting the requirements for efficient second harmonic generation, was reported as the promising NLO material. In present work, the geometric structure and bonding character, electronic and optical properties of the two compounds have been systematically determined based on the density functional theory. Particularly, the unique 3D framework structures give a polar structure superposition of the individual moments for [TiO]-units, and thus the maximum magnitudes of the total microscopic dipole are achieved, resulting in the large SHG responses for them. The results provide the detailed electronic and optical properties for them, and it may promote future applications of transition-metal silicates in optoelectronic technologies. Additionally,the structure-property relationship of titanosilicates is unraveled to analyze and guide the design of new more potential and competitive NLO materials in future work.

关键词： titanosilicates NLO materials DFT calculations optical properties structure-property relationship

Evaluation of Interactions between Urokinase Plasminogen and Inhibitors Using Free Energy Calculation

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Evaluation of Interactions between Urokinase Plasminogen and...

中国化学会第十二届全国量子化学会议

作者： Rongjian Sa Liang Fang Mingdong Huang Qiaohong Li kechen wu State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter

The binding modes of urokinase-type plasminogen activator（u PA）with five inhibitors（1-（7-Sulfonamidoisoquinolinyl）guanidine derivatives）were predicted based on molecular dynamic ***/PBSA free energy calculations and MM/GBSA free energy decomposition analyses were performed on the studied *** calculated binding free energies are in reasonable agreement with the experimental *** decomposition analyses of the free energy elucidate the different energy contributions of some structurally important residues of the protein-ligand interactions in each *** results indicate that the inhibitors mainly interact with the S1 pocket of u PA,wherein the hydrogen-bonds and the interactions between guanidines and the corresponding residues play an important ***,hydrogen bond analyses show the water-mediated hydrogen-bond network near the S1 pocket between u PA and the ligand probably leads to excellent selectivity of these inhibitors on u PA.

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香草醛晶体光学非线性系数的有限场方法研究

化学学报 2000年第11期58卷 1369-1373页

作者：林晨升吴克琛中国科学院福建物质结构研究所结构化学国家重点实验室福州350002

采用有限场方法计算了有机非线性材料3-甲氧基-4-羟基-苯甲醛(分子式C_8H_8O_3,简称MHBA)的二阶非线性光学系数d_(21),d_(22),d_(23),d_(25_).研究结果表明在MP2近似和6-31G+(p,d)基组水平上理论值能较好地与实验值符合,同时也表明拉电... 详细信息

采用有限场方法计算了有机非线性材料3-甲氧基-4-羟基-苯甲醛(分子式C_8H_8O_3,简称MHBA)的二阶非线性光学系数d_(21),d_(22),d_(23),d_(25_).研究结果表明在MP2近似和6-31G+(p,d)基组水平上理论值能较好地与实验值符合,同时也表明拉电子基团HC(?)O和推电子基因HO对于MHBA分子的光学非线性性能的影响很大,而晶体中分子间的氢键作用对d值的贡献很小.

关键词：香草醛二阶非线性光学系数有限元方法 MP2方法

First principle study of electronic,optical and ferroelectric properties of BiFeO3 during hypothetical phase transition

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First principle study of electronic,optical and ferroelectri...

中国化学会第十二届全国量子化学会议

作者： Chao He Zuju Ma Baozhen Sun Rongjian Sa Xuemei Shi Xiaochuan Zhao kechen wu State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of Sciences University of Chinese Academy of Science

The electronic,linear and nonlinear optical properties,structure and its stability of Bi Fe O3 during polarization reversal from reference cubic phase to ferroelectric R3c phase were investigated by LSDA+U *** order to check if the transition path exits in experiments,we chosen to calculate the nonlinear optical second order coefficient which exist only in noncentrosymmetric *** relationship between the nonlinear optical second order coefficient and the Bader charge was also compared and we found the coefficient is also dependent on the Bader *** found that the charge transfer from Fe to Bi is a factor for the large second-order nonlinear optical coefficients,and O is the bridges of the process of charge *** addition,the linear optical absorption coefficient was calculated;the obvious change in absorption peaks was observed during the *** comparing the crystal orbital of the reference cubic phase and distorted R3c phase we found that the hybridized Bi 6s and O 2p is the main reason that causes the structure distortion.

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具有D_(6h)对称性的C_(36)及其衍生物电子结构的密度泛函研究

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化学学报 2000年第3期58卷 319-325页

作者：李俊篯黄昕吴立明章永凡吴克琛福州大学化学系中国科学院福建物质结构研究所福州350002

运用密度泛函方法，比较不同水平的基组（ＨＦ／６－３１１＋Ｇ＾＊；Ｂ３ＬＹＰ／６－３１Ｇ＾＊；Ｂ３ＹＰ／６－３１１＋Ｇ＾＊）对具有Ｄ６ｈ对称性的Ｃ３６分子进行构型优化的结果，并分析其几何结构、电子结构、稳定性等性质；采... 详细信息

运用密度泛函方法，比较不同水平的基组（ＨＦ／６－３１１＋Ｇ＾＊；Ｂ３ＬＹＰ／６－３１Ｇ＾＊；Ｂ３ＹＰ／６－３１１＋Ｇ＾＊）对具有Ｄ６ｈ对称性的Ｃ３６分子进行构型优化的结果，并分析其几何结构、电子结构、稳定性等性质；采用基组Ｂ３ＬＹＰ／６－３１Ｇ＾＊对Ｈ＠Ｃ３６，Ｌｉ＠Ｃ３６，Ｎａ＠Ｃ３６，Ｋ＠Ｃ３６分子进行构型全优化，分析了不同内嵌原子对其几何结构、电子结构、稳定性等性质的影响；首次在Ｂ３ＬＹＰ／

关键词：密度泛函电子结构碳36 衍生物稳定性

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结构敏感功能材料的基础研究

化学进展 2001年第2期13卷 151-155页

作者：郭国聪姚元根吴克琛吴棱黄锦顺中国科学院福建物质结构研究所结构化学国家重点实验室福州350002

结构敏感功能材料是其功能对原子的空间排列变化敏感的材料。通过对结构敏感功能材料的研究 ,归纳和总结化合物的物理化学性质与原子的空间排列以及电子结构之间的内在规律 ,结合物理化学性能测试和理论计算 ,逐步推导出功能基元和数学... 详细信息

结构敏感功能材料是其功能对原子的空间排列变化敏感的材料。通过对结构敏感功能材料的研究 ,归纳和总结化合物的物理化学性质与原子的空间排列以及电子结构之间的内在规律 ,结合物理化学性能测试和理论计算 ,逐步推导出功能基元和数学关系式 ,以形成功能基元理论 ,为开发新型功能材料提供理论基础。本文以碳原子不同的空间排列形式而展现出显著差异的物理化学性质为引子 ,阐述光学、电学和磁学性能对结构的敏感性 ,并讨论理论计算在该学科中的应用。

关键词：结构敏感功能材料结构性能功能基元光电磁功能材料

Highly Stable Diamondoid-network Coordination Polymer [Mn（NCP）2]n with Notable NLO, Magnetic and Luminescent Properties

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Highly Stable Diamondoid-network Coordination Polymer [Mn（N...

中国化学会第五届全国结构化学学术会议

作者： Yongqin Wei Yunfang Yu kechen wu~* State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fujian,Fuzhou,350002 China

＜正＞Noncentric space group symmetry is a requirement for a number of technologically relevant properties,including piezoelectricity,pyroelectricity,ferroelectricity,and second harmonic generation（SHG）.We employ a new designed long-conjugated unsymmetrical ligand HNCP（2- （4-carboxyphenyl）imidazo（4,5-f）（1,10）phenanthroline）as bridging iigand with phenanthroline

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The interaction model between transition metal ion and benzene:A quantum chemistry predication

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The interaction model between transition metal ion and benze...

中国化学会第五届全国结构化学学术会议

作者： Rongjian Sa Caiping Liu kechen wu State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fujian,Fuzhou,350002 China

＜正＞The interactions between metal cations and aromatic systems have attracted much attention in the past two decades due to their important role in protein structure as well as in some biological process such as mo...

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