溶剂化

Theoretical investigation of the solvent effects on the mechanism of the reaction of pentafulvenone with hydrocyanic acid to produce the main product of acid of type b was carried out at B3LYP/6-311+G(superscript **) level via the conductor-like polarizable continuum model.

在B3LYP/6-311+G计算水平上，采用导体极化连续模型研究了溶剂化效应对6-亚甲基环戊二烯酮与HCN反应生成主要产物b类酸的反应机理的影响。

However, as for incorporating the electrostatic solvation effect into the force field for molecular dynamics simulation and at the same time obtaining a balance between which and computer power, many works are left to do at present.

目前，把静电溶剂化效应加入到分子动力学模拟的力场中同时又能兼顾到计算机的能力，这方面的工作已取得了一些进展，但还远未完善。

The obtained QSRRs can not only be used to predict retentions for structurally related compounds, but also be used to elucidate the molecular mechanism of separation for RP-HPLC. In addition, the obtained structural descriptors can be readily used in the studies of quantitative structure-activity relationships .

通过结构与色谱保留间关系的研究，我们还发现分子连接性指数，溶剂化参数及量化参数可以有效地表征所研究化合物的结构特征，这些参数可以进一步应用于定量结构-活性相关的研究中。

A novel model named PLSOLV is proposed for predicting solvation free energy based on partial least-square regression analysis.

为了解决上述问题，本文提出了一种新的计算蛋白质分子溶剂化能的表面加和模型PLSOLY。

A series of so-called hairy-rod fluorene-alt-benzene based polymers with different substituted groups on phenylene were synthesized through Suzuki route.

通过光谱、电化学和模拟计算等手段研究了苯环上不同性质的侧基取代芴苯聚合物的发光性质、电化学性质和溶剂化效应等，同时研究了侧基性质的变化对这些物理性质的影响规律。

In addition, the effect of toluene solvent was assessed by the polarizable continuum model.

结果表明，气相和溶液中途径2均是较优途径，并且甲苯对该反应的溶剂化效应不明显。

The reaction in ethanol solution has been investigated at the same level with polarizable continuum models method, and the results show that the energy of each compound is lower than that in the gas phase.

采用连续介质模型方法研究了反应体系的溶剂化效应，结果表明反应过程中各物质的能量比气相要低。

The effect of various solvents such as benzene, methanol and water on the reaction pathways was assessed by the polarizable continuum model.

采用极化连续介质模型研究了各途径在苯、甲醇和水溶液中的溶剂化效应。

The effect of various solvents such as water, ethanol and acetonitrile on the title reaction was assessed by the polarizable continuum model.

采用自洽反应场极化连续模型研究了反应体系在水、乙醇和乙腈溶液中反应的溶剂化效应。

The solvent effects are seriously considered by using the conductor-like polarizable continuum model.

利用SCRF方法中的CPCM模型来模拟溶剂化效应。

In the United States, chronic alcoholism and hepatitis C are the most common ones.

在美国，慢性酒精中毒，肝炎是最常见的。

If you have any questions, you can contact me anytime.

如果有任何问题，你可以随时联系我。