计算化学

基于WEB的远程可视化并行计算化学系统

Design a remote and visual parallel computational chemistry shell system based on the WEB technology

MonteCarlo方法是计算化学的重要研究方法之一，在高分子化学方面的应用能深入微观分子水平模拟聚合反应。

Monte Carlo method is a powerful tool in computational chemistry to investigate polymerization mechanisms and kinetic behaviors at the molecular level .

用FLUENT软件计算化学氧碘激光流场

Computation of mixing flowfield of chemical oxygen-iodine laser with FLUENT software

榄香烯及其衍生物的计算化学研究Iβ-榄香烯~（13）cNMR化学位移的理论计算

STUDY ON COMPUTATIONAL CHEMISTRY OF ELEMENE AND ITS DERIVATIVES I Theoretical Calculation of ~ ( 13 ) C NMR Chemical Shifts of β - elemene

最后，通过计算化学领域中的一个典型示范应用验证了应用MDA开发科学工作流程的可用性和所生成工作流脚本的可执行性。

Finally , we validated the usability of MDA on SWF and performability of workflow script via a typical example in the field of computational chemistry .

提出了从实验数据计算化学反应速率常数和SO2反应级数的新方法，得出的反应级数为0.745。

Meanwhile , a new method of calculating chemical reaction rate constant and reaction order of SO2 was proposed and the value is 0.745 .

由于近年来技术的不断进步，计算化学和计算机辅助药物设计（ComputerAidedDrugDesign，CADD）作为自动化平台，能够对疾病治疗过程的限制因素提供快速追踪。

The recent advances in technologies , namely automated platform , computational chemistry and computer aided drug design ( CADD ), are now offering a fast track to some limiting factors of therapeutic discovery as well .

并根据状态函数的特性，导出了从反应物及产物的标准生成自由焓计算化学反应△G°的公式。

On the basis of characteristic of the state function , a formula has been derived by which tile △ G ~ o of a chemical reaction can be calculated from the standard forma - tion free enthalpy .

该法只需要特征时间参量tm及相应的热谱数据便可方便地计算化学反应的半寿期和速率常数。

This method only needs the characteristic data ( t m and Φ m ) of one thermoanalytical curve and conveniently calculates the halflife times and the rate constants of studied reaction systems .

VHR和SHR两种方法在程序升温热脱附中计算化学动力学参数的研究

Study on two kinds of methods ( vhr and shr ) to calculate chemical kinetic parameters in temperature programmed desorption

本论文主要研究了图论及其应用中的一个方面：图论在化学中的应用&计算化学中分子图的Wiener数。

In this thesis , we mainly study one of the topics in graph theory with applications : calculate the Wiener Index / a number for a molecular graph in chemistry .

因此，借助当前计算机网格技术，建立计算化学网格平台，推进e-Science系统的建设，将在很大程度上促进计算化学乃至化学学科的发展。

Therefore , using the grid technology to establish grid computing platform can promote the development of e-Science system , computational chemistry even the chemical disciplines .

在评析偏高岭土分子结构的基础上，建立了其结构代表模型，然后利用计算化学中的半经验AM1算法研究了该模型在高碱环境下的溶解全过程。

Based on the analysis of molecular structure of metakaolinite , molecular models representing the structure of metakaolinite were established in this paper .

结果表明采用Peng-Robinson、Redlich-Kwong及vanderwaals方程计算化学势与组分关系而得到的模拟结果优于Virial方程，且平均误差在5%之内。

The relation between chemical potential and composition was calculated using different equation of state , namely Peng-Robinson , Redlich-Kwong , Van der Waals and Virial equations . The average deviation is less than 5 % .

本文提出一种计算化学修饰电极膜厚度的方法，并用血红蛋白组装在纳米金胶固定的半胱胺修饰金电极进行验证，计算值与原子力显微镜（AFM）实验测得值一致。

The method to calculate the film thickness of chemically modified electrode ( CME ) was investigated . For hemoglobin ( Hb ) assembled on a gold collid-cysteamine modified gold electrode , the calculated value accords with the determined value by atomic force microscopy ( AFM ) .

他们帮助用户编辑、编译和执行UDLC作业，从而利用网格上的化学资源进行科学研究，促进了计算化学的发展。

Two editors in all facilitate the users to edit UDLC job with chemical resources on the grid and promote the development of computational chemistry .

在本论文中，简单地介绍了计算化学的基本原理和方法，并使用计算的方法对二价钯催化的Wacker型环氧化反应中不同寻常的1,4&氢迁移机理进行了研究。

In this thesis , the basic principle and theory of quantum chemistry were simply introduced . Then , computational method was used to explore the mechanism of the Pd-catalyzed Wacker-type oxidative cyclization which involves an usual 1,4-hydride migration .

朊病毒正常功能与致病机理的计算化学研究

Theoretical Study on Normal Function and Conformational Conversion of Prion Proteins

分子轨道法计算化学键离子性百分数

Calculation of ionicity percentage of chemical bonds with molecular orbital method

植-醛结合鞣法机理的计算化学研究

Study on mechanism of vegetable tannin-aldehyde combination tannage using computational chemistry

随机选取法计算化学反应流爆轰过程引起的参数涨落

Parameter fluctuation of detonation in chemical flow by random choice method

元素势方法主要用来计算化学平衡问题。

The element potential method is mainly used to calculate chemical equilibrium .

计算化学网格中数据传输服务的实现

Implementation of Data Transfer Service on Computing Chemistry Grid

计算化学反应中等效介电系数经验公式的改进

Improved formula to calculate effective permittivity of chemical reaction

纳米二氧化硅疏水改性的计算化学研究

Computational Chemistry Studies of Hydrophobic Modification on Nano - Meter Sized Silica Particles

计算化学键离子性的新方法

The new method of calculating ionicity of chemical bonds

计算化学在手性化合物结构分析中的应用

Application of Computational Chemistry in Identification for Chiral Compounds

在计算化学网格平台上进行网格服务开发。

Some grid services have been developed on the platform of computational chemistry grid .

介绍一种计算化学反应焓的新方法

A new calculation method for chemical reaction enthalpy

计算化学多媒体课件的开发

Development of The Multimedia Courseware on Computer Chemistry