采用实空间原子切割方法分析了阳离子和阴离子基团对光学性质的贡献。
A real space atom cutting method is adopted to analyze the respective contributions of the cation and anionic groups to optical response.
本文论述了基于基团贡献法CAMD的基本原理，以及在溶剂和聚合物等领域分子设计的应用，对分子设计的计算方法也作了简单的介绍。
The principle of the CAMD based on group contribution method and its applications in solvents and polymers design were described in detail. And the methodology used in CAMD was also introduced.
预测结果表明线性和非线性基团贡献法的预测效果都很好，相比而言，非线性方法对生物降解性的预测更准确。
However, nonlinear group contribution method can provide a superior fit to biodegradation and produce a lower prediction error than the linear group contribution method.
本文研究了采用基团贡献法和分子动力学模拟计算和预测燃料物性的理论方法，对高密度燃料的物性进行了计算。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
本文根据以前传统或复合基团相互作用法的模型并且考虑到本方法模指数的概念，提出了一般物性估算模型方程：，根据此模型对1228种物质进行拟合得出基团相互作用键的贡献值。
In view of simple group contribution and bond module index, a universal model was set up as the following:, and bond contribution data from 1228 substances were calculated by this equation.
本文根据以前传统或复合基团相互作用法的模型并且考虑到本方法模指数的概念，提出了一般物性估算模型方程：，根据此模型对1228种物质进行拟合得出基团相互作用键的贡献值。
In view of simple group contribution and bond module index, a universal model was set up as the following:, and bond contribution data from 1228 substances were calculated by this equation.
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