computational chemistry
英 [ˌkɒmpjuˈteɪʃənl ˈkemɪstri]
美 [ˌkɑːmpjuˈteɪʃənl ˈkemɪstri]
计算化学
双语例句
- 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 - 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。 - 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 - 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。 - The computational software in the fields of computational chemistry and materials science, and the molecular force fields which have been employed in polymer systems, were presented.
介绍了用于计算化学和材料科学领域的计算软件，以及可用于高分子体系的分子力场。 - 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。 - State Key Laboratory of Theoretical and computational chemistry
理论化学计算国家重点实验室 - 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。 - We briefly summarize the theoretical and computational chemistry research projects supported by the National Science Foundation of the United States and make a simple comparison with the research proposals approved by the National Natural Science Foundation of China in the same field.
简要分析了美国国家科学基金会近年来对理论与计算化学项目的资助情况并与我国国家自然科学基金委员会对该领域的支持项目进行了简单对比。 - 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。 - 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。 - Along with the perfect of computational methods and the rapid development of computer technology, computational chemistry had become more and more important in modern chemistry.
随着计算化学方法不断完善和计算机技术迅猛发展，计算化学在化学研究中占有越来越重要的地位。 - Due to its moderate computational consume and high precision, density functional theory ( DFT) has become one of the most important methods in computational chemistry.
其中密度泛函理论（DFT）由于其计算量中等，精度高，已成为计算化学的最重要方法之一。 - The global optimization problems of continuous multi-dimension function frequently present in the fields of computational biology and computational chemistry.
高维连续函数的全局优化问题广泛存在于计算生物学、计算化学等诸多领域。 - 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, 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。 - With the improvement of computational chemistry and informational technique, there have existed more and more new computational methods. These methods shorten the duration of discovery of new medicines and decrease the manpower and financial sources of searching new medicines.
随着计算化学和信息学技术的不断完善，计算机辅助药物设计呈现了越来越多的新方法和新手段，这些方法和手段缩短了药物发现的时间，减少了药物发现投入的人力和财力。 - 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。 - 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。 - Along with the rapid development of computational methods and computer technology, now computational chemistry is possible to study geometry, electronic structures and many other properties of clusters from first-principles calculations.
而随着计算方法和计算机技术的飞速发展，使得对Au团簇以及Au团簇化合物的几何、电子结构以及许多其它信息，都可进行第一性原理计算。 - 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。 - Quantitative structure-activity/ property relationships ( QSPR/ QSAR) studies have been widely used for prediction of various physicochemical properties and biological activities of organic compounds by different statistical methods and various kinds of molecular descriptors. They are important research topics in computational chemistry and chemoinformatics.
定量结构-性质/活性相关（OSPR/QSAR）研究应用各种统计学方法和理论计算方法研究化合物的结构与其各种物理化学性质以及生物活性之间的定量关系，是计算化学和化学信息学研究中的研究热点之一。 - 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。 - In this dissertation, computational chemistry and computational biology were both applied to understand the intermolecular hydrogen ( dihydrogen) bonding in both the chemical complex and the bio-macromolecules and the structure-function relationship.
本论文采用多种计算化学和计算生物学方法研究化学复合物中二氢键的激发态性质以及生物大分子的结构与功能的关系。 - 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。 - 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。 - 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。 - 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。 - Thirdly, key issues and technologies of building a virtual research environment for computational chemistry as well as the solution are discussed. Finally, the paper puts forward a prototype, and the design and initial implementation of the prototype are given.
进而提出建设支持计算化学的虚拟研究环境需解决的关键问题并给出解决方案，最后实现了该虚拟研究环境的原型系统。