Computational characterization and prediction of metal–organic framework properties

[Display omitted] •An introductory review of the computational chemistry methods commonly used in the field of metal–organic frameworks.•Prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs.•Thermal, mechanical and electronic properties of MOFs.•Sim...

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Bibliographic Details
Published in:Coordination chemistry reviews 2016-01, Vol.307, p.211-236
Main Authors: Coudert, François-Xavier, Fuchs, Alain H.
Format: Article
Language:English
Subjects:
Chemical Sciences
Computational chemistry
Material chemistry
Metal–organic framework
Molecular dynamics
Molecular simulation
or physical chemistry
Quantum chemistry
Theoretical and
Theoretical chemistry
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Summary:[Display omitted] •An introductory review of the computational chemistry methods commonly used in the field of metal–organic frameworks.•Prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs.•Thermal, mechanical and electronic properties of MOFs.•Simulation of adsorption of fluids and fluid mixtures in MOFs. In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal–organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at the quantum chemical level or through classical molecular simulation. We discuss the methods for the prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs, as well as their thermal and mechanical properties. A separate section deals with the simulation of adsorption of fluids and fluid mixtures in MOFs.
ISSN:0010-8545
1873-3840
0010-8545
DOI:10.1016/j.ccr.2015.08.001