关于电子激发态的计算，一直是理论化学的挑战。
The calculation of the electronically excited state is still a challenge in theoretical chemistry.
结构化学是一门具有极强数理性的理论化学学科。
Structural chemistry is a theoretical chemistry discipline with great mathematical logicality.
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.
采用TG - DTA、XRD分析了理论化学组成的堇青石微晶玻璃的晶化行为。
The crystallization of the stoichiometric cordierite was studied by using TG-DTA and XRD.
用量子力学递推方法研究分子光谱和动力学已成为当今理论化学研究的重要趋势之一。
Quantum recursive methods have been one of the major trends in studying molecular spectroscopy and dynamics in current theoretical chemical research.
从理论方法的建立及其应用两个方面综述了2006年中国大陆理论化学研究工作的进展。
The progress of theoretical chemistry of Chinese mainland in 2006 has been reviewed according to both the methodological developments and their applications.
要使加力燃烧系统在理论化学组成量的总混合浓度下还在一直工作，这样的设计通常都很接近于不稳定燃烧或振荡燃烧。
Afterburner systems, designed to operate up to a stoichiometric overall mixture strength , are always fairly close to combustion instability or screech.
哈佛大学的理论化学家艾伦.阿斯普鲁.古济克正在开发一种方法期望能够在有朝一日摆脱所有对于近似法的需求，并由此生产出更好的药物和太阳能电池。
Alán Aspuru-Guzik, a theoretical chemist at Harvard, is developing methods that could one day do away with the need for approximations altogether--and lead to better drugs or solar cells.
哈佛大学的理论化学家艾伦.阿斯普鲁.古济克正在开发一种方法期望能够在有朝一日摆脱所有对于近似法的需求，并由此生产出更好的药物和太阳能电池。
Alán Aspuru-Guzik, a theoretical chemist at Harvard, is developing methods that could one day do away with the need for approximations altogether--and lead to better drugs or solar cells.
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