依靠量子力学，多数计算以计算化学来完成。
Most of the calculations performed in computational chemistry rely on quantum mechanics.
这样的结果可以用来计算化学结构和杂质对器件性能的影像。
The results from this can be used to calculate how the chemical structure and impurities affect the device's performance.
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。
Computational Chemistry focuses on using physical and chemical principles combined with computer techniques to solve chemical problems.
完成博士后研究后，她于2000年作为资深计算化学研究员加入Lilly。
Following her postdoctoral study, she joined Lilly as a senior computational chemist in 2000.
本论文应用理论与计算化学方法较系统地研究了硝胺类高能材料的分子间相互作用。
In this thesis, theoretical and computational chemical methods are used to study the intermolecular interactions in the high energy materials of nitramine compounds.
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 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.
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。
Using Molecular Figure and Computational Chemistry, molecular modeling can build up, bring forth and analyze molecular structure, computing its characters.
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。
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.
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。
For more advanced education, this LiveCD has a collection of bioinformatics, computational biology, and computational chemistry tools.
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。
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.
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。
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.
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。
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.
当你分析这些光的时候，你可以计算出它们与地球的距离，并确定它们由什么构成，查明它们的化学成分。
When you analyze this light, you can figure out their distance from the Earth, and identify what they are made of, determine their chemical composition.
阿伦尼乌斯计算了二氧化碳在地球大气层内的蓄热能力，但是其他化学家对此有异议。
Arrhenius calculated the capability of carbon dioxide to trap heat in the Earth's atmosphere, but other chemists disagreed.
然后，他的模型计算出这些玩家将如何相互作用——像许多化学元素那样。
His model has then worked out how these players will interact with each other -like so many chemical elements.
这种类型的平行计算(在某种意义上)可以在生物化学计算设备的设计和应用产生一些重要的应用。
This type of parallel computing (in a sense) can have some serious application in the creation and use of biochemical computing devices.
如果我们知道，了关于所有参与，反应的化学物质的，我们就能够计算出化学平衡。
And if we know G for all the species G involved in a chemical reaction, we should be able to calculate the chemical equilibrium.
在化学计算中我们很少，用英里每小时，所以我们把它换算为42米每秒，对不起，它是94英里每小时。
We don't usually do our chemistry calculations in miles per hour, so let's switch that to 42 meters per second, so it's — sorry, it's 94 miles per hour.
这个结果相比早先根据化学成分计算出来的确实相当不错。
The results actually compared pretty well to the earlier estimate based on chemical composition.
他已经发明了一种算法，通过量子计算机在一定程度上精确的模拟化学，这种精确程度是传统计算机永远不能匹敌的。
He has created an algorithm that allows quantum computers to simulate chemistry with a level of accuracy that traditional computers will never be able to match.
该行业的传统模型主要基于化学和基础生物学，但如今正让道给基于生物技术、计算、高级化学以及将三者综合的新方法。
The industry's traditional model, based chiefly on chemistry and basic biology, is giving way to a new approach based on biotechnology, computing, advanced chemistry and combinations of the three.
如果我们计算出化学势，它就是N分之一乘以A
So if we work out the chemical potential, it's just one over N times A.
如果你想计算液相，和气相的化学平衡，当然，你们知道化学平衡，反应的量决定于组分的比例。
Also if you want to calculate chemical equilibria in the liquid and gas phase, of course, now you've seen chemical equilibrium, so the amount of reaction depends on the composition.
京有着超过68544个处理器，占据了日本物理化学研究所的672个小房间，这里是在神户西港口专门的计算机科学基地。
The K computer, with more than 68, 544 processors, occupies 672 cabinets at Riken's Advanced Institute for Computational Science in the western port city of Kobe.
如果我们回到刚才,写在黑板上的某个化学反应方程式，肯定我们能够计算出,的数值，what，delta，G，would，be，for，each，one，of，them。,因为我们知道其中的每一部分应该如何计算。
If we go back to any of those chemical reactions that I wrote on the board before, right, well certainly we can calculate dG Because we know how to calculate all the parts of it.
但安全专家说，它包括了生物和化学传感器技术、视频、无线通信，以及模拟潜在污染物蔓延的计算机软件。
But security experts say it contains biological and chemical sensor technology, video, wireless communications, and computer software to simulate the spread of potential contaminants.
一系列智能突破随之而来，他们产生了更先进的度量和计算法，破解了物理、化学、生物的奥秘。
A chain of intellectual breakthroughs followed, generating better ways of measuring and counting, and cracking the codes of physics, chemistry and biology.
过去的这些年，有个结论越来越清晰，即你在技术学科如计算机科学、化学或物理方面研究的越多，你将得到的也越多。
Over these years, one conclusion has become increasingly clear: the more hard focus you dedicate to a technical subject - be it computer science, chemistry, or physics - the better you get.
罗斯博格迸发出是否可能“看”到生物和化学信息并快速将其传输到计算机的数字世界的想法。
Rothberg was provoked to consider how it would be possible to "see" biological and chemical information and transfer it quickly into the digital world of computers.
在办公室里，新刷的油漆、新买的电话和其它通讯装备、计算机及其外围设备也释放出污染性的化学物质。
In the office, newly applied paint, newly purchased telephones and other telecommunications equipment, and computers and their peripherals release polluting chemicals, too.
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