The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory. 采用密度泛函理论(DFT)对莱克多巴胺分子的结构和振动频率进行了模拟。
This paper introduces a new gradation theory of electrical negativity-spin-polarized density functional theory non spin-polarized density functional theory. 本文介绍一种新的电负性标度理论&非自旋极化密度函数理论和自施极化密度函数理论。
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
Theoretical Studies on Bond Dissociation Energies for Some Thiol Compounds by Density Functional Theory(DFT) 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
Topics covered include crystal structure and band theory, density functional theory, a survey of properties of metals and semiconductors, quantum Hall effect, phonons, electron phonon interaction and superconductivity. 内容包括了晶体结构和能带理论,密度泛函理论(DFT),金属和半导体特性概论,量子霍尔效应,声子,电子-声子的相互作用以及超导电性。