1.
Improving the Accuracy of Density-Functional Theory Calculation for Absorption Energies: Neural Network and Genetic Algorithm
提高密度泛函理论方法计算吸收能的精度：神经网络和遗传算法
2.
Theoretiacal Investigation on Organic Reaction and Organic Molecules-catalyzed Reaction Using DFT Methods;
密度泛函方法对有机反应和有机催化反应体系的理论研究
3.
Theoretical Investigation on Organic Molecules-Catalyzed Reaction and Organic Functionalization on the Si(100)-2×1 Surface Using DFT Methods;
密度泛函方法对有机催化体系和表面反应的理论研究
4.
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
5.
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
6.
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
7.
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
8.
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
9.
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
10.
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
11.
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
12.
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
13.
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
14.
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
15.
Density-Functional Calculation of the EOS and Adiabatic Elastic Properties for Solid Argon
固氩高压物态方程和弹性性质的密度泛函理论计算
16.
Comparative Investigation of 1,3,5,7-tetranitrocubane with Density Function Theory and HF Ab Initio Methids;
密度泛函理论和从头算对1,3,5,7-四硝基立方烷的比较研究
17.
Density Functional Theory Study of H_2O Adsorption and Decomposition on Cubic ZrO_2(110) Surface
水分子在立方ZrO_2(110)面吸附与解离的密度泛函理论研究
18.
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