查询词典 quantum chemistry

Controlling quantum phenomena is an important goal in chemistry, and quantum control theory is helpful to realize the goal.

控制量子现象是化学研究中的一个重要目标，量子控制论对实现该目标具有积极的指导意义。

The paper applied the quantum chemistry methods and systematically studied the following 4 systems:(1) poly(alkylthiophene-co-pyridine)s;(2) carbazolyl-pyridinyl alternating copolymers;(3) 2,7- linked and 3,6-linked carbazole trimers (4) phenol-pyridyl boron complexes.

本文用量子化学方法系统研究了如下4个体系：(1)系列噻吩和吡啶共聚物；(2)咔唑和吡啶交替聚合物；(3) 2，7-咔唑和3，6-咔唑三聚物；(4)苯酚-吡啶硼配合物。

In order to reveal the nature of reducibility of organic compounds and find theoretical basis for the selection of organic reductants, the electronic structure of studied organic reductants and related organic compounds has been calculated by means of HMO method、CNDO/2 method in quantum chemistry. It was discovered that the energy of the highest occupied molecular orbital of organic compounds has best correlation with their reducibility, and theoretical criterion for reducibility of organic compounds was presented.

为了揭示有机化合物还原性的本质，为有机还原剂的寻找提供理论依据，应用量子化学HMO法、CNDO/2法计算分析了研究的有机还原剂及相关有机化合物的电子结构特性，发现有机化合物的最高占据分子轨道HOMO能量与其还原性之间具有最好的相关性，据此提出了有机化合物还原性的理论判据。

A theoretical study on geometric structure of the Qinghaosu molecule has been Carried out by ab initio method of the Quantum Chemistry.

文章用量子化学从头算法，研究了青蒿素分子的几何结构，结果表明青蒿素分子的构型、键距、键角、二面角C1-O24-O23-C20等参数与X—射线分析测定值十分接近。

Applied quantum chemistry calculating method and a series of calculating program, ground state energies of Cu-O four bonds which was periodical structure unit of CuO〓 plane, were calculated.

应用量子化学ABINTIO计算法，采用系列程序，分别计算了Cu-O单键、线形Cu-O双键，以及Bi系超导体CuO〓面的周期性结构单元Cu-O四键，在不同的几何构型下的基态能量，并计算了相应于CuO〓面的Cu-O四键在平衡几何构型下的一系列激发态能量。

ZINDO, a semi-empirical method of quantum chemistry implemented in programs Cerius2, was used to calculate and analyze the static conformation of models, formal charge of atoms, the bond length, HOMO and LUMO after running a preliminary minimization and other electronic properties also were studied.

用分子力场和分子动力学模拟方法得出最优构型太原理工大学硕士研究生学位论文及在此构型下的势能、键合作用和非键合作用能等能量参数，并进行了对比，发现在煤的大分子结构中起主要作用的是非键合作用的范德华和氢键作用能。

They are mainly ab initio MO methods of quantum chemistry, especially the density functional theory methods.

主要是量子化学中从头计算法特别是密度泛函理论方法。

Mass Spectrometry and quantum chemistry ab initio method have been used to study the reactivity of the methanol dehydration.

利用质谱分析结果结合量子化学ab initio方法，研究甲醇缩合脱水的反应过程。

Pauling was among the first scientists to work in the fields of quantum chemistry, molecular biology, and orthomolecular medicine.

他是历史上最具有影响力的化学家之一，在20世纪的科学界的影响力也很少有其他人能达到。

First,a screening method-COSMO-RS method,based on quantum chemistry calculation,was implemented to predict the Henry's law constants of CO_2 in 408 ILs at

首先采用一种基于量子化学计算的筛选方法——COSMO-RS方法，预测在298.2 K时CO_2在408种离子液体中的亨利常数。

Neither the killing of Mr Zarqawi nor any breakthrough on the political front will stop the insurgency and the fratricidal murders in their tracks.

在对危险的南部地区访问时，他斥责什叶派民兵领导人对中央集权的挑衅行为。

In fact,I've got him on the satellite mobile right now.

实际上 我们已接通卫星可视电话了