1.
A Density Functional Study of Small Molecule Adsorption on GaN(0001) Surface;
GaN（0001）表面吸附小分子的密度泛函研究
2.
A Density Functional Study of A_nC_2 (A=Fe, Co, Ni, Cu) Clusters;
A_nC_2（A＝Fe，Co，Ni，Cu）团簇的密度泛函研究
3.
Density functional theory study on the reactionmechanism of C_2 with C_2H_2;
C_2+C_2H_2→C_4H_2反应机理的密度泛函研究
4.
Density functional study of CO_2 adsorption on Pu(100) surface
Pu(100)表面吸附CO_2的密度泛函研究
5.
The Density Functional Theory Study of Cu_nNi(n=1～9) Clusters
Cu_nNi(n=1～9)团簇的密度泛函研究
6.
Density functional theory study on Ti_nLa(n=1-7) clusters
Ti_nLa(n=1—7)的密度泛函研究
7.
The Studies of Gases Adsorption on Si(111) Surface by Density Function Theory
气体在Si(111)面吸附的密度泛函研究
8.
Density functional theory study of Si_mC_n(m+n≤7) clusters
Si_mC_n(m+n≤7)团簇的密度泛函研究
9.
DFT studies on structure and properties of Nb@C_(36)
Nb@C_(36)结构和性能的密度泛函研究
10.
Density Functional Study of the Properties of CO Adsorption on SnO_2(110) Surface
CO在SnO_2(110)面吸附特性的密度泛函研究
11.
DFT Study on Mechanism of Transition Metal-Catalyzed Asymmetric Reaction
过渡金属催化不对称反应机理的密度泛函研究
12.
DFT study in inner hydrogen atoms transfer mechanism of porphine
卟吩内氢迁移反应机理的密度泛函研究
13.
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
14.
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
15.
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
16.
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
17.
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
18.
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