density functional theory

英 [ˈdensəti ˈfʌŋkʃənl ˈθɪəri] 美 [ˈdensəti ˈfʌŋkʃənl ˈθiːəri]

密度泛函理论

化学

双语例句

  1. The sequence effect on ordering mechanism of linear ABC triblock copolymers has been investigated by using dynamic density functional theory.
    用动态密度泛函理论研究了嵌段序列对线型ABC三嵌段高分子微相分离动力学机理的影响。
  2. 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
  3. Abstract: in the framework of density functional theory, the development of electronegativity, electronegativity equalization theory and their applications for exploring some molecular properties are overviewed.
    文摘：以密度泛函理论为框架，综述电负性和电负性均衡理论的发展及其在探讨各种分子性质时的应用。
  4. The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory.
    采用密度泛函理论对莱克多巴胺分子的结构和振动频率进行了模拟。
  5. 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，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。
  6. Density Functional Theory Study on the Mechanism for Enhanced Activity of Pd_xNi/ C Catalysts
    PdxNi/C催化剂增强机理的密度泛函理论研究
  7. 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
  8. 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
  9. 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
  10. A periodical density functional theory study of CO adsorption on δ-Pu ( 111) surface
    CO在δ-Pu（111）面吸附行为的周期性密度泛函理论研究
  11. Density Functional Theory Studies on Intermolecular Interaction of Aza-calix [ 6] arene with HMX
    氮杂杯[6]芳烃与HMX分子间相互作用的密度泛函研究
  12. Density Functional Theory Study on the Thermodynamic Properties of Polybrominated Diphenylamines
    多溴代二苯胺热力学性质的密度泛函理论研究
  13. A Density Functional Theory Study of CO Oxidation on CeO_2 ( 110) Surface
    CeO2（110）表面上CO氧化反应的密度泛函理论研究
  14. 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
  15. 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
  16. CASTEP is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules.
    CASTEP是使用密度的一个软件包裹提供对各种各样的材料和分子的好原子水平的描述的功能的理论。
  17. Study of Density Functional Theory on Supramolecule Structures of β-cyclodextrin-paclitaxel Complexes
    β-环糊精紫杉醇包合物超分子结构的密度泛函理论研究
  18. Structures and Spectroscopic Properties of Meso-tetrasubstituted Porphyrin and Metal Porphyrin Complexes Based on Density Functional Theory Calculations
    中位取代咪唑基三苯胺卟啉的合成及其光谱性能的研究密度泛函理论研究中位四取代卟啉及金属卟啉的结构与光谱性质
  19. 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
  20. 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埃尔米特双线性泛函
  21. 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。
  22. 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
  23. Density Functional Theory Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Phenanthrenes
    多氯代菲分子结构和热力学性质的密度泛函理论研究
  24. 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
  25. 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
  26. 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
  27. Study on the Isomers and Crystal of Carbohydrazide by Density Functional Theory
    碳酰肼异构体及其晶体的密度泛函理论研究
  28. We have proposed an atom-bond electronegativity equalization model on the basis of density functional theory and electronegativity equalization principle.
    因此，发展准确的、计算上易于实行的方法用于探讨大分子的性质是现在理论化学的重要任务。
  29. 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
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