Computational Chemistry Methods for Nanoporous Materials

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• 作者：Jack D. Evans ; Guillaume Fraux ; Romain Gaillac ; Daniela Kohen ; Fabien Trousselet ; Jean-Mathieu Vanson ; François-Xavier Coudert
• 刊名：Chemistry of Materials
• 出版年：2017
• 出版时间：January 10, 2017
• 年：2017
• 卷：29
• 期：1
• 页码：199-212
• 全文大小：647K
• ISSN：1520-5002

文摘

We present here the computational chemistry methods our group uses to investigate the physical and chemical properties of nanoporous materials and adsorbed fluids. We highlight the multiple time and length scales at which these properties can be examined and discuss the computational tools relevant to each scale. Furthermore, we include the key points to consider—upsides, downsides, and possible pitfalls—for these methods.