Computational modelling of structure-activity relationships in nanomaterials can be challenging. Snook and co-workers have developed a high throughput method by using a combinational approach with electronic structure simulations to give a general method for predicating and understanding the properties of graphene. They describe the calculation for a predictive property matrix of graphene quantum dots using SCC-DFTB. Alternative graphene structures with AC- and ZZ-edges are able to be modelled without increasing the methodological complexity. This hot paper shows that a database of electronic properties of graphene can be built up, and when a particular property is desired it can be readily obtained.
(J. Mater. Chem., 2012, 22, 18119–18123)
Living materials from sol–gel chemistry: current challenges and perspectives
In this Highlight article, Marine Blondeau and Thibaud Coradin discuss the use of sol–gel encapsulation technology for biomedical and environmental applications. They discuss the topic from a materials point-of-view, outlining the key points of the encapsulation process and the formation of gels from sols. The challenges, possibilities and advances in the field are also discussed.
(J. Mater. Chem., 2012, DOI: 10.1039/C2JM33647B, Advanced Article)
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