1.
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
2.
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
3.
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
4.
TD-DFT Study on the Properties of Absorption and Emission Spectra of the Amino Derivatives of 2-(2'-Hydroxyphenyl) Benzothiazole
2-(2-羟苯基)苯并噻唑氨基衍生物吸收与发射光谱的含时密度泛函研究
5.
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
6.
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
7.
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
8.
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
9.
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
10.
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
11.
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
12.
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
13.
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
14.
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
15.
Self-interaction Correction to Density-functional Approximations;
密度泛函中的自相互作用修正(SIC)
16.
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
17.
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
18.
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