本论文应用理论与计算化学方法较系统地研究了硝胺类高能材料的分子间相互作用。
In this thesis, theoretical and computational chemical methods are used to study the intermolecular interactions in the high energy materials of nitramine compounds.
将理论化学与计算机图形学相结合，分析药物分子剖面的势场分布特性。
By combining theoretical chemistry with computer graphics, the distibution property of the potential energy of drug molecular section.
分形理论已广泛应用于各个领域，如：数学、物理、化学、材料科学、生物与医学、地质和地理学、地震和天文学以及计算机科学等。
Fractal theory is extensive applied to many fields, such as mathematics, physics, chemistry, material science, biology and medicine, geography, earthquake and astronomy, computer science and so on.
对这类界面化学与力学耦合问题进行了探索性的简化理论分析和数值计算。
As advanced research, the problem of coupling of interfacial chemistry and mechanics is simplified for theoretic analysis and numerical calculation.
简要总结了曲率与扩散驱动力的关系： 化学势差与曲率成正比线性关系，这一关系中存在临界曲率，目前尚没有计算该临界曲率的方法和理论。
The linear relationship between interface curvature and diffusion driven force is briefly reviewed. And within this relationship there exists a critical curvature which can not be calculated as yet.
运用TDDFT、ZINDO、INDO/S三种量子化学理论方法，对卟吩的单线垂直激发态进行了理论计算与归属研究。
The singlet vertical excited states of free-base porphin(FBP)have been investigated by TDDFT, ZINDO and INDO /S.
运用TDDFT、ZINDO、INDO/S三种量子化学理论方法，对卟吩的单线垂直激发态进行了理论计算与归属研究。
The singlet vertical excited states of free-base porphin(FBP)have been investigated by TDDFT, ZINDO and INDO /S.
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