High density phases of ternary B-C-N compounds were systematically studied by using density functional theory of first principle.
本文采用第一性原理的密度泛函理论对高密度相的三元化合物BC2N和B2CN进行了系统的研究。
参考来源 - BCThe density functional theory and CASTEP calculation process are discussed.
介绍了密度泛函理论和论文的计算程序—CASTEP。
参考来源 - MgBSynthesis mechanisms of the reactive synthesis of Ag/SnO_2 matrix composite were systematically studied by using density functional theory of the first principle.
本论文采用第一性原理的密度泛涵理论方法对反应合成Ag/SnO_2复合材料的合成机理进行了系统的研究。
参考来源 - 基于第一原理研究反应合成AgSnO·2,447,543篇论文数据，部分数据来源于NoteExpress
以上来源于: WordNet
Density functional theory (DFT) of quantum chemistry was briefly introduced.
简要介绍了量子化学中的密度泛函理论。
Reaction energy was always estimated by Group additivity method and density functional theory.
反应能量主要采用原子团加和方法以及密度泛函理论进行估算。
Recent progress in density functional theory (DFT) and its numerical methods is briefly reviewed.
综述了密度泛函理论及其数值方法的最新进展。
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