查询词典 molecules

The way in which atoms and molecules define us as human beings, and how the complete synchrony of these atoms and molecules are essential for life intrigued me.

以何种方式原子和分子的定义我们人类，以及如何对这些原子和分子的完整同步是我生活中不可或缺的兴趣。

Now let us syncopate the rhythm of the movement of our molecules and energy field to the rotation of the molecules of earth.

现在让我们将分子及能量场运动的节奏切分到地球分子的旋转之中。

Other astronomers have detected these molecules before in interstellar space, but the researchers report in tomorrow's issue of Science that they have pinpointed the location of these molecules in AA Tauri's disk, which means they might have been manufactured there.

其他的天文学家们以前在星际空间发现过这些分子，但是研究人员们在明天的出版的《科学》杂志上报道说：他们找出了这些分子在" AA 托莱"圆盘中的具体位置，这意味着这些分子可能是就地形成的。

The crystal belongs to triclinic, space group P-1 with α=0.775 1(2) nm, b=0.837 7(2) nm, c=1.003 7(2) nm,α=75.57(3),β=83.05(3),γ=86.08(3), D=1.296 g/cm^3, Z=2, F(000)=256,μ=0.095 mm^(-1), and the final deviation factor R=0.0545 and wR=0.146 0. X-ray analysis reveals that molecules are linked by intermolecular O-H…O hydrogen bonds formed between the adjacent molecules.

具体测定结果如下：该晶体属于三料晶系，P-1空间群，α=0.7751 (2) nm， b=0.8377 (2) nm， c=1.0037 (2) nm，α=75.57 (3)，β=83.05 (3)，γ=86.08 (3)， D=1.296 g/立方公分，Z=2， F(000)=256，μ=0.095 mm^(-1)，最终偏差因子分别为R=0.0545，wR=0.1460.X-射线衍射分析表明，分子之间通过相邻分子间形成的O-H…O氢键相连。

Interaction between vicinal supramolecules, distance of chiral centers between host and guest molecules and acetone molecule inclused are not important for the chiral recognition between host and guest molecules.

主客体之间手性中心距离的远近以及溶剂丙酮分子等因素，不是影响主客体之间的手性识别的关键因素。

When pH is 5 or so, molecules and ions of xanthate account for 50% respectively .While pH is above 5, the major effect is from ions, or from molecules.

离子的吸附作用是主要机制，在pH值较大时效果显著，但不能排除氢氧化物的沉淀作用。

Meanwhile, several physicochemical descriptors of xanthone molecules were calculated by using quantum chemistry method. Among the physicochemical parameters, interaction energy, the logarithms of octanol-water partition coefficient and total energy of xanthone molecules were selected to investigate the separation mechanism and describe molecular recognition process between the xanthones and the CDs in CZE by means of quantitative structure-electromigration relationships.

同时，运用量子化学计算了山酮分子的物化参数，并选择相互作用能、疏水常数(log P；其中P为正辛醇-水分配系数)和山酮分子总能量作为分析结构-电泳迁移定量关系的物化参数，用以研究分离机制及在毛细管区带电泳分离中山酮类化合物与β-CD 和磺酸化β-CD间的分子识别过程。

The model includes one β-trypsin, two amylamine molecules, four sulfates, one calcium, and 135 water molecules.

结果表明，正戊胺于环已烷中和β-牛胰蛋白酶有强结合作用，一个戊胺分子结合到酶活性中心；另一个结合在β-牛胰蛋白酶的表面，与也被结合的硫酸根形成氢键。

As mentioned above, this dissertation can be divided into two parts. One is devoted to study the high resolution ro-vibrational spectra of some asymmetry top molecules, such as D〓O and DOCl. Another is about studying anharmonic force field and vibrational intensities of some symmetry top molecules by quantum chemistry method, such as SiHCl〓 and AsH〓.

因此本论文的工作以此为脉络分为两个部分，第一部分以D〓O和DOCl分子为体系，研究非对称陀螺分子的高分辨振转光谱；第二部分以对称陀螺SiHCl〓和AsH〓分子为体系，用量子化学计算的方法研究了小分子的非谐性力场和振动光谱强度。

In this thesis,the AM1,MNDO,MINDO/3(mainly AM1)and INDO/S-CI semiempirical MO methods were used toinvestigate the excited-state intramolecular protontransfer reactions of salicylic acid derivatives—salicylic acid,methyl salicylate,salicylaldehyde,o-hydroxyaceto-phenone,salicylamide and 3-hydroxy-picolinamide (6 conformers and 2-3 anion species);2-(2'-hydroxy-5' methylphenyl) benzotriazole(4 conformers),2-(2' hydroxyphenyl) benzimidazole (3 conformers and 3anion species),Bis-2,5-(2-benzoxazolyl)hydroquinone(3 conformers),2-(2'-hydroxyphenyl)benzothiazole(2conformers) and 7-azaindole dimer (2 conformers).Theinvestigations were described as follows.Geometry optimization,relative stability andhydrogen bonding energy First,for sylicylic acid derivative molecules,the AM1,MNDO and MINDO/3 methods were used toinvestigate ground-state geometry optimization,energies,relative stabilities and hydrogen-bondingenergies on the five kinds of the molecules(designing 6 conformers and 2-3 anion species).Comparing with experimental data,the optimizedgeometry,the order of stability,the hydrogen-bonding energies and the distances between O-O in O-H..O hydrogen bonds by AM1 method were in agreementwith the experimental data,however,the C-C bondlengths optimized by MNDO and MINDO/3 were longer,C-O and O-H bond lengths were shorter;for C-N bondlengths,the results opitimized by MNDO method werethe same as those by AM1 method,nevertheless the C-Nbond lengths given by MINDO/3 method were muchshorter.For some sylicylic acid derivatives(e.g.methyl salicylate,salicylamide),the order ofstabilities on the conformers given by MNDO andMINDO/3 methods were not in agreement with theexisting conformers deduced by experimental methods,and the hydrogen bonding energies calculated by MNDO.and MINDO/3 methods were smaller.Second,the studyon the other systems found that the optimizedgeometry of the proton-transfered product with INDOmethod could not be obtained,only could theoptimized geometry of reactant be obtained,and thecalculated hydrogen bonding energies were greater.Many results of calculation indicated that the studyon the excited-state intramolecular proton transferreaction system using AM1 method was suitable andreliable.

本论文用AM1、MNDO、MINDO/3（主要是AM1）和INDO/S-CI半经验分子轨道方法对水杨酸衍生物系列——水杨酸、水杨酸甲酯、水杨醛、O-羟基乙酰苯酮、水杨酰胺和3-羟基吡啶酰胺（6种异构体和2-3种阴离子）；2-（2'-羟基-5'-甲基苯基）苯并三〓唑（4种异构体）；2-（2'-羟基苯基）苯并咪唑（3种异构体和3种阴离子）；2，5-二间氮杂氧茚氢醌（3种异构体）；2-（2'-羟基苯基）间〓杂硫茚（2种异构体）和7-〓吲哚二体（2种异构体）的激发态分子内质子转移反应在以下几个方面进行了较系统的理论研究：几何构型优化和相对稳定性及氢键能首先以水杨酸衍生物系列分子为例，用AM1、MNDO和MINDO/3方法考察了5种分子（每种分子设计6种异构体和2-3种阴离子）的基态几何构型优化，能量、相对稳定性和氢键能计算，通过和实验数据进行比较，AM1方法给出的优化几何构型、稳定性次序、氢键能和O—H。。。O氢键的0—0距离与实验数据吻合最好，MNDO和MINDO/3方法优化的C-C键长偏长，C-O键和O-H键长偏短；对于C-N键长，MNDO和AM1优化结果差别不大，而MINDO/3给出了过短的C-N键长，MNDO和MINDO/3方法给出的有些水杨酸衍生物分子（如水杨酸甲酯和水杨酰胺）异构体的稳定性次序和实验上推测的可存在异构体结果不一致，MNDO和MINDO/3方法给出的氢键能偏低，对其他体系的研究发现INDO方法常常不能得到质子转移产物的优化几何构型，只能得到反应物的优化构型，并且估算的氢键能偏高，大量的计算结果表明AM1方法对本论文研究的激发态分子内质子转移反应体系是适宜和可靠的。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。