Computational structure characterisation tools in application to ordered and ...

yutanlai1212

题名	Computational structure characterisation tools in application to ordered and disordered porous materials
链接	http://www.tandfonline.com/doi/suppl/10.1080/08927022.2011.592832?scroll=top

求助该文章的支撑信息

xujdai

https://yunpan.cn/ckYJed6SFu6H3  访问密码 cfdb

yutanlai1212

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yutanlai1212

xujdai 发表于 2016-9-18 21:06
https://yunpan.cn/ckYJed6SFu6H3  访问密码 cfdb

辛苦你，速递币送你了，但我求的是支撑信息

xujdai

这个没有支撑信息，你说的应该是软件包，那个需要向作者索取的，In this article, we present a set of computational tools for systematic characterisation of ordered and disordered porous materials. These tools include calculation of the accessible surface area and geometric pore size distribution, analysis of the structure connectivity and percolation analysis of the porous space. We briefly discuss the algorithms behind these calculations. To demonstrate the capabilities of the tools and the type of insights that can be gained from their application, we consider a series of case studies. These case studies include small molecular fragments, several crystalline metal-organic materials, and variants of these materials with induced defects and disorder in their structure. The simulation package is available upon request.