Please use this identifier to cite or link to this item:
https://hdl.handle.net/2440/112016
Citations | ||
Scopus | Web of Science® | Altmetric |
---|---|---|
?
|
?
|
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Evans, J. | - |
dc.contributor.author | Jelfs, K. | - |
dc.contributor.author | Day, G. | - |
dc.contributor.author | Doonan, C. | - |
dc.date.issued | 2017 | - |
dc.identifier.citation | Chemical Society Reviews, 2017; 46(11):3286-3301 | - |
dc.identifier.issn | 0306-0012 | - |
dc.identifier.issn | 1460-4744 | - |
dc.identifier.uri | http://hdl.handle.net/2440/112016 | - |
dc.description.abstract | Composed from discrete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics. | - |
dc.description.statementofresponsibility | Jack D. Evans, Kim E. Jelfs, Graeme M. Day and Christian J. Doonan | - |
dc.language.iso | en | - |
dc.publisher | Royal Society of Chemistry | - |
dc.rights | This journal is©The Royal Society of Chemistry 2017 | - |
dc.source.uri | http://dx.doi.org/10.1039/c7cs00084g | - |
dc.title | Application of computational methods to the design and characterisation of porous molecular materials | - |
dc.type | Journal article | - |
dc.identifier.doi | 10.1039/c7cs00084g | - |
pubs.publication-status | Published | - |
dc.identifier.orcid | Evans, J. [0000-0001-9521-2601] | - |
Appears in Collections: | Aurora harvest 8 Chemistry publications |
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.