1.
Time-dependent relativistic density functional study of Yb and YbO
Yb、YbO电子激发态的相对论含时密度泛函理论研究
2.
TD-DFT Study on Electronic Spectrum Properties of 8-hydroxyquinolinato Zinc and its Derivatives;
8-羟基喹啉锌配合物及其衍生物的电子光谱性质的含时密度泛函理论研究
3.
Studies on the Density Functional Theory and Computation for the Fe-containing Multiply Spin Systems;
密度泛函对含铁多重态体系的理论和计算研究
4.
Density Functional Theory Study on Energy Band and Density of States of ZnO
ZnO能带及态密度的密度泛函理论研究
5.
Preparation, Characterization, Application of Nitrogen-Incorporated ZSM-5 Zeolites and Its Density Functional Theory Study
含氮ZSM-5分子筛的制备、表征、应用及密度泛函理论研究
6.
Density functional studies on the adsorption and dissociation of CN species on Pd(001) surface
含CN分子在Pd(001)表面吸附和解离的密度泛函理论研究
7.
Studies on the Bounds to Density Functionals for Molecules in Density Functional Theory;
密度泛函理论中分子体系的界限研究
8.
Density Functional Theory Study of the NiMg_n、ZrB_n Clusters;
NiMg_n、ZrB_n团簇的密度泛函理论研究
9.
Investigation of NiSi_n and Y_nAl Clusters Based on Density Functional Theory;
基于密度泛函理论研究NiSi_n和Y_nAl团簇
10.
Investigation of FeB_N(N=1-10) Clusters by Using Density Functional Theory;
密度泛函理论研究FeB_N（N=1-10）团簇
11.
A Theoretical Study of Tautomeric Reaction of (CN)_2 with Density Functional Theory;
(CN)_2异构化反应的密度泛函理论研究
12.
Density Functional Theory Study on TiO_2(110) Surface Relaxation
TiO_2(110)表面弛豫的密度泛函理论研究
13.
The heat capacity of new refrigerant by the Density Functional Theory
新型制冷剂热容的密度泛函理论研究
14.
A study on La(Ⅲ) doped anatase titanium dioxide by density function theory
La(Ⅲ)掺杂TiO_2密度泛函理论的研究
15.
Density Functional Theory of Tier-Like Structure of Mg_mB_n Clusters
Mg_mB_n团簇层状结构的密度泛函理论研究
16.
Electronic spectrum properties of diacetic acid and its alkaline earth metal complexes:a TD-DFT and conceptant DFT study
苯并咪唑羧酸及其碱土金属配合物电子光谱性质的含时密度泛函及其概念密度泛函研究
17.
Study on the Isomerization Mechanism of ONOOH by DFT
过亚硝酸异构化反应机理的密度泛函理论研究
18.
The Priority of Solving Multi-atom Molecule with Density Function Theory;
利用密度泛函理论处理多原子分子问题的优势