Computational Chemistry

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

基于WEB的远程可视化并行计算化学系统

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

在计算化学网格平台上进行网格服务开发。

State Key Laboratory of Theoretical and computational chemistry

理论化学计算国家重点实验室

Application of Computational Chemistry in Identification for Chiral Compounds

计算化学在手性化合物结构分析中的应用

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

植-醛结合鞣法机理的计算化学研究

Computational Chemistry focuses on using physical and chemical principles combined with computer techniques to solve chemical problems .

计算化学主要是运用物理和化学基本原理结合计算机技术来解决化学问题。

Therefore , the accurate prediction the bond energy is one of the important topics in computational chemistry .

因此，精确地预测分子中化学键能是计算化学领域的一个重要问题。

Computational chemistry is playing an increasingly important role in chemical , materials , and other related industries .

计算化学在化工、材料等相关工业上发挥着越来越重要的作用。

Most of the calculations performed in computational chemistry rely on quantum mechanics .

依靠量子力学，多数计算以计算化学来完成。

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

纳米二氧化硅疏水改性的计算化学研究

Most methods in [ [ computational chemistry ] ] today start by calculating the MOs of the system .

目前[[计算化学]]的许多方法都是由计算体系的分子轨道开始的。

UK Computational Chemistry Working Party

英国计算化学工作组

This dissertation focuses on both the development of computational chemistry method and the application in studying biological question of interest .

本论文主要涉及计算化学方法开发及在生物科学中的应用。

Applications of Computational Chemistry

计算化学的应用

Simulation of computational chemistry has been an important tool , while simulation results depend on the quality of the molecular force field .

计算化学的模拟已经成为一个重要的工具，其模拟的结果很大程度上取决于所采用的分子力场的优劣。

Benchmark of large scale computational chemistry software on the personal comput - ers and workstations

个人计算机和工作站上计算化学软件性能的综合测评

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

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。

Using Molecular Figure and Computational Chemistry , molecular modeling can build up , bring forth and analyze molecular structure , computing its characters .

分子模拟技术利用分子图形学和计算化学技术来构建、展示和分析分子结构，计算分子性质。

Potential energy surface is not only the cornerstone of chemical reaction dynamics , but also one of the core issues in theoretical and computational chemistry .

势能面是精确研究反应动力学的基石，也是理论与计算化学的核心课题之一。

With instruction of computational chemistry related theory and methods , computational molecular material designing platform were constructed by using structural mode of Client / Server .

以计算化学的相关原理和思想为指导，采用Client/Server结构模式，构建了计算机分子材料设计平台。

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

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。

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

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。

Quantum dynamics study of polyatomic reaction and accurate quantum mechanical calculation for biological molecules such as proteins are very important topics in computational chemistry and biology .

用量子力学的方法理解化学反应的动力学规律、研究分子的物理化学特性是原子分子物理研究的重要课题之一。

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

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

Meanwhile , amino acids are systems of multi-conformer , multi-hydrogen bond and strong charge transfer , which , are hot areas of modern computational chemistry .

同时，氨基酸又是一类多氢键多构象以及强电荷转移体系，这类体系是当前计算化学研究的重点难点。

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

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。

The equilibrium compositions of the multi-component , multi-phase and multi-reaction system of carbochlorination of titanium-bearing ores are calculated with HSC , a computational chemistry software .

运用HSC软件对含钛矿物加碳氯化的多元、多相、多反应的复杂体系进行了还原平衡组份的计算与分析。

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 .

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。

Nowadays , the significant progress in the study of theoretical chemistry is undergoing a revolutionary change in the whole discipline chemistry . Today , a high-performance computing application has become an important means for Theoretical and Computational Chemistry .

现在，理论化学研究的重大进展使整个化学正在经历着一场革命性变化。

With the computer technology widely applied to e-Chemistry , the computational chemistry resources such as software , equipment and data resources have avalanched , so chemical research more and more relies on the grid to solve the problems .

随着计算机技术在化学中的广泛应用，各种计算化学应用软件、仪器设备及相关数据等资源的大量涌现使得化学研究愈来愈依靠网格技术。