1.
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
2.
Calculation of optical rotation for Genipin compounds using DFT
京尼平类化合物分子旋光度的密度泛函计算
3.
Computational Studies for Excited States of Small Atomic Clusters and Heterofullerenes;
原子小团簇激发态性质及掺杂富勒烯密度泛函计算研究
4.
DFT Studies on the Structure of Mo/HMCM-22 Catalyst and the Reaction Mechanism for Methane Activation;
Mo/HMCM-22催化剂活性中心结构和甲烷活化机理的密度泛函计算研究
5.
DFT calculation of pKa for some aromatic heterocyclics in DMSO Solution
若干芳香杂环化合物在DMSO溶液中pKa值的密度泛函计算
6.
The magnetism of M_(13)-doped cagelike structure of gold clusters(M=Fe,Ti):density functional calculations
笼状Au_(20)内掺M_(13)(M=Fe,Ti)团簇磁性的密度泛函计算研究
7.
Study on Underpotential Deposition of Manganese by Density Functional Calculation and Cyclic Voltammetry
锰欠电位沉积的密度泛函计算与循环伏安实验的研究
8.
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
9.
The Growth of Doped PWO Crystals and the Theoretical Calculation of Density Function;
掺杂钨酸铅晶体生长及密度泛函理论计算
10.
A Calculation of energy band of crystal silicon using density functional theory and first-principles
晶体Si能带的密度泛函及第一性原理计算
11.
Density Functional Theory Calculation on 4-Thiouracil Tautomers
4-硫尿嘧啶互变异构体的密度泛函理论计算
12.
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
13.
Ab Initio and Density Functional Theoretical Calulations on Conformations and Electronic Structures of 1,3 - Difluoropropane
1,3-二氟丙烷构象和电子结构的从头算和密度泛函理论计算
14.
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
15.
CALCULATIONS OF VIBRATIONAL SPECTRA AND THERMAL PROPERTIES OF METHANE SERIES BY DENSITY FUNCTIONAL THEORY(DFT)
密度泛函理论计算氘代甲烷振动频率和热力学性质
16.
The DFT Study on Formation Mechanism of Dioxins and the Direct Dynamic Calculation of the Reaction of HN_3 with OH Radical;
二噁英形成机理的密度泛函研究及HN_3与OH反应的直接动力学计算
17.
The Calculation of Structrue and Optical Properties of LiNbO_3 with Density Function Theory;
铌酸锂晶体结构与光学性能的密度泛函理论计算
18.
Research of Properties of Doped Lead Tungstate Crystal and Theoretical Calculation of Density Function;
掺杂钨酸铅晶体性能的研究及密度泛函理论计算