Computational structure determination of novel metal-organic frameworks

A structure prediction tool has been developed to guide the discovery of MOF materials. This computational strategy has been trained over a series of existing MOFs and further successfully applied in tandem with an experimental effort to produce novel Zr MOFs based on naturally occurring carboxylic...

Full description

Saved in:
Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2018-09, Vol.54 (77), p.1812-1815
Main Authors: Wahiduzzaman, Mohammad, Wang, Sujing, Sikora, Benjamin J, Serre, Christian, Maurin, Guillaume
Format: Article
Language:English
Subjects:
Carboxylic acids
Chemical Sciences
Computation
Material chemistry
Metal-organic frameworks
Zirconium
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A structure prediction tool has been developed to guide the discovery of MOF materials. This computational strategy has been trained over a series of existing MOFs and further successfully applied in tandem with an experimental effort to produce novel Zr MOFs based on naturally occurring carboxylic acids. A structure prediction tool has been developed to guide the discovery of MOF materials.
ISSN:1359-7345
1364-548X
DOI:10.1039/c8cc05455j