1.
Conceptual Density Functional Theory and Some Recent Developments
概念密度泛函理论及近来的一些进展(英文)
2.
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
3.
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
4.
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
5.
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
6.
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
7.
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
8.
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
9.
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
10.
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
11.
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
12.
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
13.
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
14.
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
15.
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
16.
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
17.
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
18.
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