1.
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
2.
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
3.
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
4.
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
5.
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
6.
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
7.
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
8.
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
9.
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
10.
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
11.
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
12.
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
13.
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
14.
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
15.
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
16.
A DFT Study of Structure and Molecular Spectra of Chloromethanes
氯代甲烷结构和光谱性质的密度泛函理论研究
17.
DFT Study of Nucleophilic Substitution at Sulfur
硫原子上亲核取代反应的密度泛函理论研究
18.
Periodic DFT Study on 1,1-diamino Dinitroethylene Crystal
1,1-二氨基二硝基乙烯晶体的密度泛函理论研究