Computational Chemistry Methods for Nanoporous Materials

JD Evans and G Fraux and R Gaillac and D Kohen and F Trousselet and JM Vanson and FX Coudert, CHEMISTRY OF MATERIALS, 29, 199-212 (2017).

DOI: 10.1021/acs.chemmater.6b02994

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.

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