Metal-organic frameworks : materials modeling towards engineering applications

✍ Scribed by Jianwen Jiang

Publisher: Pan Stanford
Year: 2014
Tongue: English
Leaves: 572
Category: Library

No coin nor oath required. For personal study only.

✦ Table of Contents

Content: Computational approaches to the design, crystal structure prediction, and structure-property relationships of metal-organic frameworks --
On the application of classical molecular simulations of adsorption in metal-organic frameworks --
Modeling the adsorption of small molecules at coordinatively unsaturated metal sites : density functional theory and molecular mechanics approaches --
Accurate ab initio description of adsorption on coordinatively unsaturated sites in metal-organic frameworks --
Modeling sorbate equilibria and transport in porous coordination polymers --
Modeling quantum effects on adsorption and diffusion of hydrogen in metal-organic frameworks --
Molecular modeling of gas separation in metal-organic frameworks --
Molecular modeling of metal-organic frameworks for carbon dioxide separation applications --
Modeling of zeolitic-like hybrid materials for gas separation --
Modeling adsorptive separations using metal-organic frameworks --
Computer simulations of ionic metal-organic frameworks --
Computational modeling of catalysis in metal-organic frameworks --
Modeled catalytic properties of MOF-based compounds.

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