ANGLE

Accelerated design and discovery of novel molecular materials via global lattice energy minimisation

Coordinatore	UNIVERSITY OF SOUTHAMPTON    more Spiacenti, non ci sono informazioni su questo coordinatore. Contattare Fabio per maggiori infomrazioni, grazie.
Nazionalità Coordinatore	United Kingdom [UK]
Totale costo	1˙499˙906 €
EC contributo	1˙499˙906 €
Programma	FP7-IDEAS-ERC Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	ERC-2012-StG_20111012
Funding Scheme	ERC-SG
Anno di inizio	2012
Periodo (anno-mese-giorno)	2012-10-01   -   2017-09-30

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	UNIVERSITY OF SOUTHAMPTON  Organization address address: Highfield city: SOUTHAMPTON postcode: SO17 1BJ contact info Titolo: Dr. Nome: Graeme Matthew Cognome: Day Email: send email Telefono: +44 7748722472	UK (SOUTHAMPTON)	hostInstitution	1˙499˙906.00
2	UNIVERSITY OF SOUTHAMPTON  Organization address address: Highfield city: SOUTHAMPTON postcode: SO17 1BJ contact info Titolo: Mrs. Nome: Yan Cognome: Qiao Email: send email Telefono: +44 2380 593907 Fax: +44 238059 2195	UK (SOUTHAMPTON)	hostInstitution	1˙499˙906.00

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 Obiettivo del progetto (Objective)

'The goal of crystal engineering is the design of functional crystalline materials in which the arrangement of basic structural building blocks imparts desired properties. The engineering of organic molecular crystals has, to date, relied largely on empirical rules governing the intermolecular association of functional groups in the solid state. However, many materials properties depend intricately on the complete crystal structure, i.e. the unit cell, space group and atomic positions, which cannot be predicted solely using such rules. Therefore, the development of computational methods for crystal structure prediction (CSP) from first principles has been a goal of computational chemistry that could significantly accelerate the design of new materials. It is only recently that the necessary advances in the modelling of intermolecular interactions and developments in algorithms for identifying all relevant crystal structures have come together to provide predictive methods that are becoming reliable and affordable on a timescale that could usefully complement an experimental research programme. The principle aim of the proposed work is to establish the use of state-of-the-art crystal structure prediction methods as a means of guiding the discovery and design of novel molecular materials. This research proposal both continues the development of the computational methods for CSP and, by developing a computational framework for screening of potential molecules, develops the application of these methods for materials design. The areas on which we will focus are organic molecular semiconductors with high charge carrier mobilities and, building on our recently published results in Nature [1], the development of porous organic molecular materials. The project will both deliver novel materials, as well as improvements in the reliability of computational methods that will find widespread applications in materials chemistry. [1] Nature 2011, 474, 367-371.'