In the paper , we develop a appropriate interatomic potential via density functional theory ( dft ) , simulate well in nanoscale material system . there are three sections in this paper . 1 本文试图用从头算数据导出的合适的原子相互作用势,应用于纳米材料的模拟中,研究工作主要包括三个方面: 1
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。
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。
The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures , charge distribution , and solvatochromic shifts of 4 - nitro - buta - 1 , 3 - dienylamine molecule 摘要在从头计算的水平上,利用杂化密度泛函理论研究了溶剂对4 -硝基1 , 3 -丁二烯基胺分子的几何结构、分子内的电荷分布和电荷转移态的能量漂移的影响。
The formed ca - h radicals lead to the variations of the dihedral angles and . thus verified our own hypothesis . as for the calculation of small molecule ' s c - h bde , density functional theory ( dft ) b3lyp is employed 量子化学计算表明,多肽链的ca - h的解离焓( bde )较小,易抽氢,且抽氢前后多肽链构象发生了很大的变化,这可以从构象角、的变化看出,从而从理论上验证了我们的观点。
The polarized continuum model is used to simulate the influence of the solvent environment on the solute molecule . in the first place , the geometry optimization of pna molecule in each solvent is redo by using the polarized continuum model on the base of density functional theory 首先,在密度泛函理论基础上采用极化连续模型重新优化了pna分子在每种溶剂中的几何结构,研究了不同溶剂对pna分子的几何结构的影响。
Within the theoretical framework of genre analysis and systemic functional theory , the present study first investigates the statements of defence as a specific persuasive genre in accordance with the definition of genre given by swales and sant ' s " persuasive 4 - mula " 本文结合体裁分析和系统功能的相关理论,建立了自己的理论框架。首先依据swales的“体裁”定义和sant的“劝说理论”认定辩护词作为一种劝说性的独立体裁存在。
My thesis is to have a study of the structure of the high school textbooks , methodologically , i applied the structure - functional theory to my study , with a combination of the basic principles of education theories , teaching theories and some specifics of the textbooks 本文主要运用系统论、结构与功能对立统一的结构? ?功能观的理论框架,结合教育学、教学论的基本原理和教科书的具体情况,从课文系统和课文辅助系统两大部分,对中学历史教科书结构进行研究。
It will be helpful for our finding and synthesizing strong tpa materials . this thesis used density functional theory ( dft ) to optimized the organic molecules , then studied their tpa cross sections , solvent effect and structure - to - property by response theory and few states model 本论文采用密度泛函理论对二苯乙烯系列衍生物分子结构进行优化,然后分别采用响应场方法和少态模型方法对分子的双光子吸收截面、溶剂效应及结构与性质的关系进行了计算与研究。
Further on , the study attempts to account for the generic structure and the strategy choices made by the counsel . attempting to give possible explanations for the choices , we apply the privileged criterion of communicative purpose in genre and the concepts of field , tenor , and mode from three contextual dimensions in systemic functional theory to the supplement of the gsp theory 另外,在得出了辩护词在体裁结构和语言运用方面的某些特点后,本文还采用了体裁分析的交际目的标准和系统理论中语境层面的“ field ” , “ tenor ” ,及“ mode ”概念对gsp理论进行补充,试图对律师在辩护词中体裁结构和语言策略的选择做出合理的解释。