Molecular simulations to understand and to design porous organic molecules

Current Opinion in Solid State and Materials Science

Volumn 17, Issue 1, 2013, Pages 19-30

  Jelfs, Kim E ^a   Cooper, Andrew I ^a  

^a UNIVERSITY OF LIVERPOOL   (United Kingdom)

Author keywords

Adsorption; Crystal structure prediction; Diffusion; Host guest systems; Porous molecules; Simulation

Indexed keywords

CRYSTAL STRUCTURE PREDICTION; ELECTRONIC STRUCTURE CALCULATIONS; FRAMEWORK MATERIALS; HOST-GUEST SYSTEM; MOLECULAR SIMULATIONS; ORGANIC MOLECULAR MATERIAL; ORGANIC MOLECULES; SIMULATION;

ADSORPTION; CHEMICAL BONDS; DIFFUSION; ELECTRONIC STRUCTURE; POROUS MATERIALS;

MOLECULES;

EID: 84877575623     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cossms.2012.12.001     Document Type: Review

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