| 1. | Solvent effects on photo - sensitized oxidation reactions of cyanine dyes used by dvd - r disk
用菁染料光氧化反应的影响 |
| 2. | Solvent effects in the reaction of the carbonylation of methanol are studied
摘要系统地阐述了不同类型的溶剂在各种反应中的溶济效应。 |
| 3. | Solvent effect on extraction efficiency of chlorogenic acid from the leaves of eucommia ulmodies by ultrasonically assisted extraction technique
超声助提杜仲叶中绿原酸的溶剂效应 |
| 4. | The solvent effects on the nonlinear optical properties of pna molecule are also chiefly studied on the base of time dependent density functional theory
本文还在含时密度泛函理论基础上着重研究了溶剂效应对pna分子的非线性光学性质的影响。 |
| 5. | The stronger t he electron - donor is , the more significant the solvent effect is for molecules with a given center . the structure of this thesis is as follows
在中心和受体一定的情况下，硕士学位论文中文摘要给体的供电子能力越强，溶剂对分子的双光子吸收的影响越大。 |
| 6. | When the molecule is solvated in the solution , the solutions have effects on the structure and optical properties of the molecule . the solvent effect is introduced in the third chapter
当分子被溶解在溶剂中时，溶剂将影响分子的几何结构和光学性质，第三章我们介绍了溶剂效应。 |
| 7. | The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures , charge distribution , and solvatochromic shifts of 4 - nitro - buta - 1 , 3 - dienylamine molecule
摘要在从头计算的水平上，利用杂化密度泛函理论研究了溶剂对4 -硝基1 , 3 -丁二烯基胺分子的几何结构、分子内的电荷分布和电荷转移态的能量漂移的影响。 |
| 8. | It will be helpful for our finding and synthesizing strong tpa materials . this thesis used density functional theory ( dft ) to optimized the organic molecules , then studied their tpa cross sections , solvent effect and structure - to - property by response theory and few states model
本论文采用密度泛函理论对二苯乙烯系列衍生物分子结构进行优化，然后分别采用响应场方法和少态模型方法对分子的双光子吸收截面、溶剂效应及结构与性质的关系进行了计算与研究。 |
| 9. | So , in order to explain the experimental results and design strong two - photon absorption molecules , solvent effects must be considered . new theoretical models for calculations of solvent effects must be developed . the solvent effects are carried out by the self - consistent reaction field theory with the polarizable continuum model in this work
因此，为了解释实验结果和合成双光子吸收特性强的分子，必须考虑溶剂的影响，这就需要人们发展新的理论模型来计算溶剂效应。 |
| 10. | At the same time , the solvent effect of 4 , 4 ' - bis ( dimethylamino ) stilbene is carried out by the polarized continuum model ( pcm ) , the pcm is selecting the solvent cavity ' s form to be the form of solute molecule ' s . and after that , we used self - consistent reaction field method calculate the molecule ' s tpa property
同时，本文还采用极化连续模型( polarizedcontinuummodel ) ，把包围在有机分子周围的溶剂空腔的形状取为溶质分子的形状，利用自洽响应场方法( self - consistentreactionfieldmodel )研究了溶剂对4 ， 4 -二甲氨基二苯乙烯分子的双光子特性的影响。 |
