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Crystallographic databases and knowledge bases in materials design

机译:材料设计中的晶体数据库和知识库

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摘要

The development of strategies for the design of novel materials is increasingly a knowledge-based activity and this book highlights a variety of experimental and computational methods that provide structural knowledge about individual compounds or groups of related compounds. However, scientific research and development is an evolutionary process in which the critical analysis and assessment of all existing information is an essential component. In the area of chemical structure, such analyses provide fundamental insights which can lead to the detection of trends and probabilities, and to the formulation of hypotheses and rules. These indications, in their turn, can direct the future course of structural deisign, synthesis and experiment.
机译:开发新材料设计的策略越来越多地是基于知识的活动,本书突出了各种实验和计算方法,为各种化合物或相关化合物组提供结构知识。然而,科学研究和发展是一种进化过程,其中所有现有信息的关键分析和评估是一个重要组成部分。在化学结构领域,这种分析提供了根本的见解,这可能导致检测趋势和概率,以及制定假设和规则。这些指示在轮到他们可以指导未来的结构性降义,合成和实验过程。

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