Electronegativity scale of elements calculated by density functional theory and related methods 以密度泛函理论及相关方法计算电负性标度
Density functional theory study on the electronic structure and the orbital magnetic moment of co2ysn y 电子结构和轨道磁性的第一性原理研究
In the fourth chapter , we introduce the density functional theory . reseacher steps and result 第四章我们介绍了在从头计算基础上的密度泛函理论。
First - principles methods based upon density functional theory are performed for diluted magnetic semiconductor 本文用密度泛函理论方法系统地研究了稀磁半导体材料。
First , the geometry of pna molecule in gas phase is optimized on the base of density functional theory 首先在密度泛函理论基础上优化了汽相下pna分子体系的几何结构。
A density functional theory investigation of the electronic structure and ferroelectric phase transition of batio3 and pbtio 钛酸铅及钛酸钡的电子结构和铁电相变的密度泛函理论研究
Optimal control of heavy oil consumption in oxidation phase in copper refining rotary anode furnace based on functional theory 基于泛函分析下铜精炼阳极炉氧化过程重油消耗最优控制
The cdg is a small group of uk academics working in the field of density functional theory and electronic structure calculations Cdg是在密度的地里工作的英国学者的一个小组功能的理论和电子结构计算。
Calculation of hardness scale for elements on density functional theory with generalized local density approximation and modified slater transition - state 以密度泛函论与局域近似法及改进过渡态计算软硬度
The nonlinear optical properties of pna molecule in gas phase are studied on the base of time dependent density functional theory 本文在含时密度泛函理论基础上研究了汽相下pna分子体系的非线性光学性质。