1.
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
2.
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
3.
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
4.
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
5.
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
6.
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
7.
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
8.
Self-interaction Correction to Density-functional Approximations;
密度泛函中的自相互作用修正(SIC)
9.
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
10.
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
11.
Density Functional Study on the Electronic Structure of the Os_3(CO)_(12);
密度泛函方法研究Os_3(CO)_(12)的电子结构
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.
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
15.
Calculation Based upon the Function Theory in La-doping CeO_2 Crystal
La掺杂CeO_2电子结构的密度泛函计算
16.
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
17.
Density functional theory study on Ti_nLa(n=1-7) clusters
Ti_nLa(n=1—7)的密度泛函研究
18.
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