1.
Research on Electro-optic Tensor of GaAs from Density Functional Perturbation Theory;
基于密度泛函微扰理论的砷化镓电光张量研究
2.
Prediction of the Surface Segregation of Trace Elements on the Al(100) Surface by Density Functional Theory
密度泛函理论预测微量元素在Al(100)表面的偏聚
3.
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
4.
Density Functional Theory Study of Microstructure of Comblike Copolymer Systems
梳形嵌段共聚物体系微相结构的密度泛函理论研究
5.
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
6.
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
7.
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
8.
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
9.
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
10.
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
11.
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
12.
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
13.
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
14.
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
15.
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
16.
Reaction Mechanism of Molybdoenzymes Nitrate Reductase:Insight from Density Functional Calculations
硝酸根还原酶反应机理的密度泛函理论研究
17.
Density Functional Theory Study on the Mechanism for Enhanced Activity of Pd_xNi/C Catalysts
Pd_xNi/C催化剂增强机理的密度泛函理论研究
18.
Theoritical Studies on the Pyrolysis Mechanism of Pyridazine
哒嗪裂解反应机理的密度泛函理论研究