Density functional theory

The application of density functional theory to the study of surface electronic state

密度泛函理论在表面电子态研究中的应用

Recent Progress in Density Functional Theory and Its Numerical Methods

密度泛函理论及其数值方法新进展

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

Density Functional Theory Study on TiO_2 ( 110 ) Surface Relaxation

TiO2（110）表面弛豫的密度泛函理论研究

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

Approach and Program for Accurate Solving the Equation of Density Functional Theory

高精度求解密度泛函理论方程的方法与程序

Theoretical study of the water molecule on graphite surface : Density Functional Theory Method

水分子在石墨表面吸附的密度泛函理论研究

Density functional theory is based on quantum mechanics .

密度泛函理论以传统量子力学为基础。

Density Functional Theory Investigation on the Electronic Structure of Molecule - based Magnet

分子基磁体的电子结构的密度泛函研究

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

Density Functional Theory Study of Methanol Steam Reforming Produce Hydrogen Reaction Mechanism

甲醇水蒸气重整制氢反应机理的密度泛函理论研究

Density Functional Theory Study of Diamond Epitaxial Growth on Copper

铜基底上外延生长金刚石薄膜的密度泛函理论研究

Thus density functional theory ( DFT ) is introduced .

密度泛函理论。

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

A Study of Electron Affinities of the Elements by Density Functional Theory

元素电子亲和势的密度泛函理论计算

Research on surface properties for non-polar fluid mixtures with density functional theory

用密度泛函理论研究非极性混合流体表面性质

Analysis of Vibrational Spectra of ANB Based on Density Functional Theory

基于密度泛函理论的ANB分子简正振动分析

Electronic properties of MgO nanotube clusters studied with density functional theory

氧化镁纳米管团簇电子结构的密度泛函研究

A Density Functional Theory Study of Indigo and Its Derivatives

靛蓝及其取代物的密度泛函理论研究

Time dependent density functional theory for high order harmonic generation of helium atom

含时密度泛函方法模拟氦原子高次谐波的产生

Study on Electronegativity and Hardness of the Elements by Density Functional Theory

元素电负性和硬度的密度泛函理论研究

Structure and Vibrational Spectroscopy of Ginsenoside Re : Density Functional Theory Study

人参皂甙Re结构与振动光谱的密度泛函理论研究

Study of Hardness and Superconductivity of Oxides by Density Functional Theory

氧化物超导电性与硬度的密度泛函理论计算值

Reaction energy was always estimated by Group additivity method and density functional theory .

反应能量主要采用原子团加和方法以及密度泛函理论进行估算。

Density Functional Theory for Density Profile of Fluid Confined in Slit

硬壁狭缝中流体密度分布的密度泛函理论

Density functional theory study on the mechanism of hydrolysis reaction for methyltrichlorosilane

甲基三氯硅烷水解反应机理的密度泛函研究

Density Functional Theory Study on Organic Complex Phosphorescent Materials with Iridium Core

以铱为内核的有机配合物磷光材料密度泛函理论研究

Discussion of zero differential overlap approximation in terms of density functional theory

零微分重叠近似的密度泛函理论探讨

Prediction of properties of charged semipermeable membranes using density functional theory

用密度泛函理论预测带电半透膜性质

Density functional theory investigation on structural properties of MgS crystal

MgS晶体结构性质的密度泛函研究