Implementation of Data Transfer Service on Computing Chemistry Grid 计算化学网格中数据传输服务的实现
A computing method of solving the chemistry simultaneous equilibria of gaseous systems 一种解气态物系化学同时平衡的计算机方法
Application to Distributing, Parallel and Multithread Technology on 100Mb/ s LAN Platform using C/ S Mode for Large-scale Cell Mapping Computing of the Complex Nonlinear Environmental Chemistry System C/S分布式并行处理技术在高速局域网平台上实现非线性环境化学胞映射体系的大规模计算
According to the purpose and task of coal structural chemistry, it can be divided into two parts, i.e.experimental coal structural chemistry, computing coal structural chemistry. 指出煤结构化学的理论体系根据其任务可分为实验煤结构化学和计算煤结构化学;
However, the current research on granular computing is mainly focused on theoretical research, and the application of granular computing is rarely concerned and reported especially in the field of chemistry and chemical engineering. 但是,目前有关粒计算的研究大多还以理论研究为主,粒计算的应用研究较少,尤其在化学化工领域,更鲜见文献报道。
Symmetric generalized eigenvalue problems arise in many science computing and engineering applications, such as dynamic analysis of structures, structural vibration, electronic structure calculations, quantum chemistry, circuit network, chemical reaction, macro-economical balance. 广义特征值问题在科学计算与工程应用领域有着广泛的应用,例如,结构动态分析、结构振动、电子结构计算、量子化学、电路网络、化学反应、宏观经济平衡等。
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。
Detailed description about software installation and configuration methods and practical experience on high-performance computing cluster applied for theoretical chemistry computing. 详细介绍应用于高性能计算的理论化学软件在集群上的安装方法和配置过程,以及实用中的注意事项。
With the rapid development of molecular simulation techniques, molecular computing is widely used in materials, physics, chemistry, biochemistry and medicine and other fields. 随着分子模拟技术的快速发展,分子计算已广泛地被应用于材料、物理、化学、生化与药物等各个领域。
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。