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The bonding properties and electronic structure of the inequivalent oxygen atoms on MoO 3 (100) and (010) crystal surfaces were studied by ab initio Hartree Fock method.

从头计算Hartree Fock方法研究了MoO3(0 10 )和(10 0 )晶面上几种结构不等价氧的成键特征和电子结构,并考察了H+在不同氧位上的吸附性能以及吸附后形成的OH从表面脱附的性质。

Ab initio and density functional theory (B3LYP) in G98 were employed to study the following four direct aldol reactions between acetone and isobutyraldehyde or 3,3-dimethylbutyric aldehyde or benzaldehyde or 4-bromo-phenyl aldehyde catalyzed by-proline .

中文摘要:本文采用G98程序包中的从头计算方法和密度泛函方法计算研究了-脯氨酸催化丙酮与异丁醛、3,3-二甲基丁醛、苯甲醛及对溴苯甲醛的不对称直接羟醛缩合反应,共计四个反应体系。

Using ab initio methods, three molecular reactions about Isocyanic acid were investigated in this thesis, that is :(1) HNCO+HCO→TS→NCO+CH2O (2) A:HNCO+CN→TS→NCO+HCN B:HNCO+CN→TS1→INT→TS2→HNCN+CO (3) HNCO+NO2→TS1→INT1→TS2→INT2→TS3→HNNO+CO2 The theoretical studies show that the reaction (2) may occur by two different reaction channels, A and B.

本论文采用量子化学从头算方法,研究了异氰酸下列三个反应的反应机理和速率常数。

Using ab initio methods, three molecular reactions about Isocyanic acid were investigated inthis thesis, that is :(1) HNCO+HCO→TS→NCO+CH2O (2) A:HNCO+CN→TS→NCO+HCN B:HNCO+CN→TS1→INT→TS2→HNCN+CO (3) HNCO+NO2→TS1→INT1→TS2→INT2→TS3→HNNO+CO2 The theoretical studies show that the reaction (2) may occur by two different reaction channels,A and B.

本论文采用量子化学从头算方法,研究了异氰酸下列三个反应的反应机理和速率常数。

One of the opinions was to reason that the electron configuration of NO molecule is the same as that of Ol molecule based on the fact that NO is isoelectronic with O2+. In the present paper, we suggest, according to ah initio calculation results in combination with UPS, an ordering of the NO molecule orbital, i. e. 5σ being a weak bonding orbital and lying slightly higher in energy than 1π, corresponding to the case of N2 molecule. The...

本文用NO和O_2~从头计算结果以及NO的紫外光电子能谱相结合的方法说明NO的5σ轨道是弱成键轨道,5σ的轨道能稍高于1π轨道能,也就是说NO的能级次序是与N_2分子相同的;NO与O_2~+虽是等电子体,但是能级次序并不相同,因此由O_2~+的能级次序确定NO分子的电子组态是不妥的。

The first committed step in fatty acid biosynthesis is the carboxylation of acetyl CoA to form malonyl CoA using CO2 in the form of bicarbonate HCO3-.

在脂肪酸的从头合成过程中,参入脂肪酸链的二碳单位的直接提供者并不是乙酰CoA,而是乙酰CoA的羧化产物——丙二酸单酰CoA(malonyl-CoA)。

Seven morphological parameters of hair were observed on the lanugo of a roe deer fetus 10 to 15 days before birth by linear eyepiece micrometer and optical microscope, which include hair density, hair length, medulla length, hair diameter, medulla diameter, scale pattern, and medullar pattern. Results indicate that the development of lanugo expresses temporal and spatial sequence, namely, hair occurs from head to tail.

利用线性目微尺和光学显微镜测量比较了距出生还有10~15d的狍颈部、背部、腹部、臀部、后肢上部的胎毛密度、毛长度、髓质长度、毛细度、髓质细度,并对鳞片和髓质形态进行了观察,发现狍胎毛的发生具有时间和空间上的顺序性,即毛的发生从头颈部向体后扩展。

The relative stabilities and probable proton transfer in isolated and monohydrated 2-hydroxyimidazole molecules have been studied in gas phase using ab initio (MP2/6-31+G *) method.

采用从头算方法在MP2/6-31+G*水平上研究了2-羟基咪唑分子在孤立分子和一水合物的异构体的相对稳定性和可能的质子迁移反应,分析了一个水分子的参与对2-羟基咪唑分子异构体的相对稳定性和质子迁移速率的影响,采用Monte Carlo模拟方法研究了反应体系在水溶液中反应的溶剂化效应。

State Key Laboratory of Coal Conversion, Institute of Coal Chemistry,Chinese Academy of Sciences, Taiyuan 030001The siting of B, Al or Ga and the bridging hydroxyl group in mordenite framework were studied by using ab initio HartreeFock methods. The influence of the presence of B or Ga in the framework on the Bronsted acidity of mordenite was investigated.

从头计算HartreeFock方法研究了B、Al、Ga等同晶取代进入丝光沸石骨架后可能存在的位置,确定了与电荷平衡质子结合的氧位置,考察了B、Ga等杂原子进入骨架对丝光沸石Brnsted酸性的影响。

The fully optimized geometries and electronic structures of seven nitramino derivatives of tetrazole are calculated by ab initio method at HF/6 - 31G* level.

运用从头计算法,在HF/6-31G水平下,全优化计算了7种硝氨四唑衍生物的分子几何和电子结构。

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