...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Applied Crystallography >Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features
【24h】

Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

机译：无机晶体结构数据库的最新进展数据库：理论晶体结构数据及相关特征

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.
机译：无机晶体结构数据库（ICSD）是世界上最大的全面评估和公布的晶体结构数据数据库，主要从实验结果中获得。 然而，纯粹的实验方法不再是发现新化合物和结构的唯一途径。 在过去的几十年中，出现了许多用于模拟和预测无机固体结构的计算方法，产生了大量的理论晶体数据。 为了考虑到这些新的发展，ICSD的范围于2017年扩展，包括在同行评审期刊中发表的理论结构。 已经仔细评估了每个理论结构，所得到的CIF已经延长和标准化。 此外，提出了ICSD中的第一分类，包括用于比较实验和理论信息的附加类别。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号