Computational Chemistry Methods for Nanoporous Materials | Zendy

Jack D. Evans | Zendy; Guillaume Fraux | Zendy; Romain Gaillac | Zendy; Daniela Kohen | Zendy; Fabien Trousselet | Zendy; Jean-Mathieu Vanson | Zendy; FrançoisXavier Coudert | Zendy

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Computational Chemistry Methods for Nanoporous Materials

Author(s) -

Jack D. Evans,

Guillaume Fraux,

Romain Gaillac,

Daniela Kohen,

Fabien Trousselet,

Jean-Mathieu Vanson,

FrançoisXavier Coudert

Publication year - 2016

Publication title -

chemistry of materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.741

H-Index - 375

eISSN - 1520-5002

pISSN - 0897-4756

DOI - 10.1021/acs.chemmater.6b02994

Subject(s) - nanoporous , nanotechnology , adsorption , scale (ratio) , chemistry , computer science , materials science , physics , quantum mechanics

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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