量子化学

词组短语

quantum chemistry

与量子化学相关的网络例句 [注：此内容来源于网络，仅供参考]

This thesis is based on former studies made by our team. Combining with practical conditions, the thesis selects proper basis sets. Applicable and credible quantum chemical calculation methods were adopted to calculate structural optimization, net atomic charge, orbit energy, etc. for a series of compounds against parasite fasciola hepatica according to quantum chemistry theory.

本论文在课题组以前的研究工作基础上，选取应用性好、可靠性强的量子化学计算方法，并结合实际情况选择合适的基组，从量子化学理论角度出发，对于合成的抗肝片吸虫系列化合物进行了结构优化、原子净电荷、前线轨道分布等量化计算。

At last, HF/4-31G means was used to calculate the model molecules of the 4 complexes, the calculated results revealed the relationships between the bioactivity of Huperzine A analogues and the Mullicken Bonding Populations, Lowest Unoccupied Molecular Orbital energies of HupA analogues.

四个复合物模型分子的量子化学研究结果揭示了化合物的生物活性与复合物中化合物和酶之间的Mullicken键级、活性状态化合物的LUMO轨道能量等量子化学参数之间的联系，初步指出了阳离子-π作用的重要性。

In order to study on the QSRR of fatty esters, 100 fatty esters were optimized by semiempirical calculations AM1, then calculated them by quantum chemistry algorithnl and the technique of molecule graphics and AM1 to acquire the Kier index and Kappa shape index.

为了研究脂肪酯的构效关系，应用半经验量子化学AM1法得到了100种脂肪酯分子的优势构象，利用量子化学算法和分子图形学技术获得Kier指数和Kappa形状指数，再在分子拓扑理论的基础上，提出了一个修正的拓扑染色指数mL，用多元回归技术建立了脂肪酯化合物的结构与色谱保留值的相关性模型。

Several transient compounds were synthesized by the homo- and heterogeneous reactions of reactive halogen compounds, In-situ ultraviolet photoelectron spectroscopy and photoionization mass spectroscopy as well as theoretical calculations were used to study their molecular structures, stability and molecular orbital properties, their electronic structures and geometric structures were obtained for the first time; Simultaneously, the electronic structure and thermal dissociation of acetyl peroxynitrate and trifluoroacetyl peroxynitrate which have great importance in the atmospheric chemistry were studied; The substituent effects of series of halopyridines and halothiophenes were studied by the ultraviolet photoelectron spectroscopy method for the first time. The atmospheric chemical reaction between peroxyacetyl radicals with IO radicals as well as the dissociation of the most stable isomer of CH3COIO3 were calculated by density functional theory, it was found that the CH3COOIO2 isomer may be act as a new reservoir of inorganic iodine in the stratosphere.

通过活性卤素的系列均相与非均相化学反应合成了几种瞬态物种，采用原位紫外光电子能谱和光电离质谱结合量子化学理论计算对化合物的分子结构、稳定性以及分子轨道特性进行了研究，首次获得了这些物种的电子结构和几何结构的信息；同时研究了大气中有重要作用的乙酰过氧硝酸酯和三氟乙酰过氧硝酸酯的电子结构性质及热解过程；采用紫外光电子能谱手段首次研究了系列卤代吡啶和噻吩的取代基效应；通过量子化学理论计算研究了乙酰基过氧自由基与IO自由基的大气化学反应及其最稳定异构体CH3COOIO2的解离，发现该物种可能是无机碘化合物在平流层中的储库物种。

This paper reports a new GPU cluster system to meet the challenge of computing the protein molecular field by approaches of quantum chemistry. This system uses MPI parallel programming environment to link all nodes of the cluster, adopts OpenMP (open multi-processing) as a multi-core CPU programming environment and CUDA as a GPU programming environment.

针对生物化学计算中采用量子化学理论计算蛋白质分子场所带来的巨大计算量的问题，搭建起一个GPU集群系统，用来加速计算基于量子化学的蛋白质分子场。

This paper reports a new GPU cluster system to meet the challenge of computing the protein molecular field by approaches of quantum chemistry. This system uses MPI parallel programming environment to link all nodes of the cluster, adopts Open MP (open multi-processing) as a multi-core CPU programming environment and CUDA as a GPU programming environment.

针对生物化学计算中采用量子化学理论计算蛋白质分子场所带来的巨大计算量的问题，搭建起一个GPU集群系统，用来加速计算基于量子化学的蛋白质分子场。

The most parts of thesis as follows:1. Five symmetrical intra-molecular charge transfer oligomeric phenylene vinylene light emitting materials were designed and synthesized using oligomeric phenylene vinylene as a framework.2. The structures of target molecule were characterized by ~1HNMR,~(13)CNMR, IR, MS and element analysis.3. In order to study the influence of the location and numbers of electron-donor and electron-acceptor on their photoelectric performance by changing length of OPV chain, the UV spectra and fluorescence spectra of target compounds has been compared. We have researched into main factors effecting on material emitting red-shift; organic electroluminescence device was prepared using the compound P4. The capability of eletroluminescence was researched.4. The photoelectric properties of P4 was explained by quantum chemical calculation (the Gaussian 98 quantum chemistry program). It is greatly contributed know the whole process of charge transfer to guide the design of red emitters.

本文研究的内容主要包括以下部分：(1)设计并合成5个对称的以齐聚苯乙烯类为骨架的分子内电荷转移型齐聚苯乙烯类发光材料；(2)通过IR，MS，~1H-NMR，~(13)C-NMR和元素分析对所合成的目标化合物进行表征；(3)通过对目标化合物的紫外光谱和荧光光谱比较分析，研究改变OPV的长度，电子给体和电子受体的位置及数量对其光电性能的影响，探讨材料发射红移的主要因素；选取性能良好的目标化合物P4制备成OELD器件，对其电致发光性能进行研究；(4)运用Gaussian98量子化学程序包，采用量子化学方法对目标化合物P4的光电性能从理论加以解释，进一步认识荷移跃迁的整个过程，为红光材料的设计加以指导。

Quantum chemistry method was used to calculate the geometry structure of heavy oil character molecule .

采用量子化学方法计算得到重油特征分子的几何结构，提出了用量子化学方法计算重油特征分子的最小横截面直径和描述分子尺寸的方法。

This article introduced the fundamental calculate method of quantum chemistry and the use of Quantum chemistry method in biomolecule field during this two years.

本文介绍了量子化学的基本计算方法，并综述了近两年来量子化学方法在生物分子领域的研究进展。

ABSTRACT Inhibition mechanism and the relations between inhibition efficiency and molecular structure of inhibition of carbon steel in chlorhydric acid by benzene nitriles whose inhibition is caused by chemical adsorption and quaternary ammonium salts whose inhibition is caused by physical adsorption are mainly studied from microscope through quantum chemistry calculation, and the relations between inhibition efficiency and molecular structure of inhibition of carbon steel in chlorhydric acid by benzene nitriles are studied by making use of model-constructing thought of grey theory in this paper.

本文主要通过量子化学计算，从微观角度研究了化学吸附型缓蚀剂苯腈类化合物和物理吸附型缓蚀剂季铵盐在盐酸溶液中对碳钢缓蚀的缓蚀机理和缓蚀性能与分子结构的关系；并运用灰色理论建模思想，研究了苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀性能与分子结构的关系。其中，通过量子化学计算，从微观角度研究物理吸附型缓蚀剂在盐酸溶液中对碳钢缓蚀的缓蚀机理和缓蚀性能与分子结构的关系，是在尝试着进行；而运用灰色理论建模思想，研究缓蚀剂缓蚀性能与分子结构的关系，是一项具有尝试性和开拓性的工作。

与量子化学相关的网络解释 [注：此内容来源于网络，仅供参考]

Quantum Decoherence：量子消相干

量子化学:quantum chemistry | 量子消相干:quantum decoherence | 催化机理:Quantum Chemical Calculation

microscopic：微观

7.微观(Microscopic)是指原子和小分子的尺度范围,从1-10A=0.1-1nm. 在这个尺度范围内的主要作用力是电磁作用力,具有量子化和波粒二重性的特征,主要学科是量子力学、相对论量子力学、原子物理、分子物理、量子化学、单分子化学等.

quantum chemistry computation：量子化学计算

实时计算:real-time computation | 有限元计算:Computation for FEM plane frame | 量子化学计算:quantum chemistry computation

quantum chemistry calculation：量子化学计算

量化计算:quantum chemistry calculation | 量子化学计算:quantum chemistry calculation | 缺陷化学计算:defect chemistry calculation

Computational Quantum Chemistry：计算量子化学

computational procedure | 计算程序 | computational quantum chemistry | 计算量子化学 | computational scheme | 计算线路 计算方案

Advanced Quantum Chemistry：高等量子化学

溶液-凝胶材料 Sol-Gel Materials | 高等量子化学 Advanced Quantum Chemistry | 分子反应动力学 Molecular Reaction Dynamic

Modern Quantum Chemistry：现代离子化学

184 细胞分子生物学 Cell Molecular Biology | 185 现代离子化学 Modern Quantum Chemistry | 186 现代量子化学 Modern Quantum Chemistry

Modern Quantum Chemistry：现代量子化学

185 现代离子化学 Modern Quantum Chemistry | 186 现代量子化学 Modern Quantum Chemistry | 187 线性代数 Linear Algebra

Advanced Quantum Mechanics：高等量子化学

44 分子间作用原理 Principles of Interactions of Molecules | 45 高等量子化学 Advanced Quantum Mechanics | 46 高等量子力学 Advanced Quantum Mechanics

Spartan：量子化学绘图软件

HyperChem 化学计算及分子结构软件 | Spartan 量子化学绘图软件 | Diffpack 偏微分方程式软件