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。
The course also includes an overview of the use of computational chemistry in virtual screening and library design.
课程还包括了在虚拟筛选和化学库的设计计算使用的概述。
For more advanced education, this LiveCD has a collection of bioinformatics, computational biology, and computational chemistry tools.
Vigyaan面向更高级的教学，这个LiveCD提供了一系列生物信息学、计算生态学和计算化学的工具。
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。
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。
The IBM researchers collaborated with a computational chemistry group within the company to model the activity of the catalysts, and have demonstrated them experimentally in the lab.
IBM的研究人员与公司的计算化学组一起合作，仿制了该催化剂的活性，并且在实验室里进行了实验演示。
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。
This is an integrated experiment that includes topics from inorganic, organic, analytical, physical, and computational chemistry. It is designed to introduce you to the basics of.
这是一个把无机，有机，分析，物理和计算化学结合在一起的实验，设计该实验的目的是要向你介绍一些基本原理。
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。
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 universal module supports the full range of lab types from computational science, wet biology, dry chemistry, as well as quality office space.
通用模块支持从计算科学实验室、需要潮湿环境的生物学实验室以及需要干燥环境的化学实验室的全系列实验室，以及优质的办公空间。
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。
The problem of multivariate numerical integration has its applications in many fields, including physics, chemistry, finance, economy, and computational science.
多变量函数的积分问题在各种应用领域，包括物理、化学、金融、经济和计算科学中有着广泛的应用。
The results show the importance of solvent choice in molecular imprinting and demonstrate that computational quantum chemistry analysis can assist in choosing a solvent for the synthesis of MIPs.
上述结果表明，溶剂对于分子印迹聚合物的分子识别性能具有重要的影响，而计算量子化学分析对于分子印迹介质合成时的溶剂体系选取和优化具有很好的指导作用。
The universal module supports the full range of lab types from computational science, wet biology, dry chemistry, as well as quality office space.
通用的模块适用于从计算机科学、湿式生物学到干式化学等全部系列的实验室类型，还适用于优质的办公空间。
One is an introduction to computational techniques in quantum chemistry and the other is an introduction on scattering theory.
一是在量子化学方面的计算的技术的介绍，另一个是关于散射理论的一个介绍。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
Computational Physics, Chemistry, Biology and Medicine.
计算物理，化学，生物学和医学。
Computational Physics, Chemistry, Biology and Medicine.
计算物理，化学，生物学和医学。
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