quantum chemistry

Electronic transport properties of molecular device analysis using quantum chemistry software

利用量子化学软件分析分子器件上的电子输运性质

The application of quantum chemistry to the analysis of chromatography

量子化学方法在色谱分析中的应用

Application of Mineral Surface Studying by Quantum Chemistry Method

量子化学方法在矿物表面研究中的应用

The basic principle and theory of quantum chemistry .

量子化学理论计算方法的基本原理。

Quantum chemistry methods and their applications to CVD reaction system

化学气相沉积反应研究的量子化学方法及应用

Study of Lignite Structure by Molecular Dynamics Simulation and Quantum Chemistry

褐煤结构的分子动力学模拟及量子化学研究

The results of quantum chemistry calculation can support most of experimental facts .

量子化学的计算结果可以支持主要实验结果。

Study on the heat of reaction of diamond nanoparticles by quantum chemistry method

纳米金刚石反应热的量子化学研究

Application of quantum chemistry calculation to investigation of coal reactivity

量子化学计算方法在煤反应性研究中的应用

The Study on Relation Between Inhibitors Structure and Corrosion Resistance by Quantum Chemistry

量子化学方法研究缓蚀剂结构与耐蚀性的关系

Study on Quantum Chemistry of Coal Structure and Reactivity

煤结构与反应性的量子化学研究

The Study of Thermodynamics Properties Using Quantum Chemistry

热力学性质的量子化学研究

Parallel computation of the finite element approach in Quantum Chemistry

量子化学中有限元法的并行计算

Studies of E-R method based on semi-empirical methods in Quantum Chemistry

量子化学半经验法下E-R定域化方法的研究

A Quantum Chemistry Study on the Isomerization Reaction Mechanism of ATM

2-氨基-5巯基-1,3,4-噻二唑异构化反应机理的量子化学研究

New Advances in Quantum Chemistry Calculation Methods of Biomacromolecular System

生物大分子体系量子化学计算方法新进展

The results are first elucidated by model cluster method and computational quantum chemistry method .

上述结果首次用模型簇和计算量子化学方法进行了解释。

Study of the Similar Enzyme Catalyzed Reaction with Quantum Chemistry

类酶催化反应机理的量子化学的研究

The second chapter summarizes the theory of quantum chemistry and calculation methods of this paper .

第二章，概述了本文工作的理论背景和计算方法。

With the developing of computer technique , quantum chemistry expands faster .

随着计算机技术和量子化学计算方法的飞速发展，利用计算机来模拟化学反应正被广泛应用于化学研究的各个领域，并都已取得到了较好的成果。

Quantum Chemistry Study on Deep Impurity States of Transition Metals in Silicon

硅中过渡金属深杂质态的量子化学研究

Average value of electrons momentum of two representations in Quantum Chemistry

量子化学中两种表象的电子动量平均值

Study on quantum chemistry of AlF molecular properties in the external electric field

AlF分子外场效应的量子化学研究

In fact , the electronic structure is extracted from the quantum chemistry software .

在具体的计算过程中，电子结构的计算是通过使用量子化学程序包来实现的。

The studies of chemical sensor material sno_2 on Quantum Chemistry

化学传感材料SnO2的量子化学研究

Quantum chemistry calculation of interaction of hydrogen and carbon nanotube defects

氢气分子与碳纳米管缺陷相互作用的量子化学计算

Quantum Chemistry Calculation of the Copper and Zinc Active Site of Natural Enzyme

铜锌金属天然酶活性中心量子化学计算

METHODS The method of semi-empirical quantum chemistry and back-propagation network were used .

方法应用半经验量子化学方法和误差反向传播人工神经网络方法。

Density functional theory ( DFT ) of quantum chemistry was briefly introduced .

简要介绍了量子化学中的密度泛函理论。

A Quantum Chemistry Study on Gas Sensitive of Doped SnO_2

掺杂SnO2气敏特性的量子化学研究