1.
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
2.
DFT Study on the Complexation of Protonated Acetophenone-Water Clusters
用密度泛函方法研究质子化苯基丙酮-水团簇
3.
Density Function Study of the Interaction Between Silver Clusters and Atoms;
密度泛函方法研究银团簇与原子的相互作用
4.
Density Functional Study on the Electronic Structure of the Os_3(CO)_(10)(μ-H)_2;
密度泛函方法研究Os_3(CO)_(10)(μ—H)_2的电子结构
5.
Studies on structures and properties of capsaicin by density functional theory method
密度泛函方法研究辣椒碱分子的结构和性质
6.
Study on the Potential Energy Function for the Ground State(X~2∑~+) of BeF Molecule by Density Functional Theory
密度泛函方法对BeF分子基态(X~2∑~+)势能函数的研究
7.
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
8.
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
9.
DFT Study on Surface-Enhanced Raman Spectroscopy (SERS) of Adenine
密度泛函方法研究腺嘌呤分子的表面增强拉曼光谱
10.
Calculation of Gibbs free energy of iron acetylacetone hydrogenating reaction by density functional theory
用密度泛函方法计算乙酰丙酮铁加氢反应的自由能
11.
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
12.
Theoretical Studies on Bond Dissociation Energies for Some Thiol Compounds by Density Functional Theory and CBS-Q Method
巯基化合物键离解能的密度泛函和CBS-Q方法研究
13.
Study on the Prediction of Thermodynamics Properties of Ideal Gas by Density Functional Theory
密度泛函法预测理想气体热力学性质的研究
14.
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
15.
The vibrational modes of BaTiO3 and PbTiO3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method.
采用密度泛函赝势的方法，研究了不同晶相的钛酸铅和钛酸钡的振动模式。
16.
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
17.
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
18.
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