计算化学研究方法 The research Methods of Calculational Chemistry 计算机概论 Computer Concepts ..
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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.
为了揭示adpa的非线性光学性质的微观机理，我们还应用量子化学计算方法进行了初步的理论研究。
The properties of ADPA were calculated by the method of quantum chemistry calculation and the microcosmic mechanism of non-linear optics properties of ADPA was explained.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
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