1.
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
2.
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
3.
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
4.
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
5.
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
6.
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
7.
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
8.
Density Functional Theory Calculation of the Elastic Modulus and Electrical Structure in External Pressure of ZnO Crystal
ZnO晶体的弹性模量和外压下电子结构的密度泛函理论计算
9.
The DFT Research of Isomers of 3-Substituted Indolin-2-ones
3-取代吲哚-2-酮类化合物异构体的密度泛函理论计算
10.
DFT calculation of amine cation collectors for zinc oxide flotation
氧化锌浮选中伯胺阳离子捕收剂的密度泛函理论计算(英文)
11.
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
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.
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
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.
Design and DFT Study on Molecular of Single Layer Device
单层器件分子的设计与密度泛函理论研究
16.
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
17.
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
18.
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