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Details of Grant 

EPSRC Reference: GR/S57679/01
Title: Towards a fuller characterisation of intermolecular interactions: A parametric approach to diffraction data
Principal Investigator: Howard, Professor JAK
Other Investigators:
Wilson, Professor CC Evans, Professor JSO Goeta, Dr AE
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: Durham, University of
Scheme: Standard Research (Pre-FEC)
Starts: 01 January 2004 Ends: 31 December 2006 Value (£): 190,223
EPSRC Research Topic Classifications:
Analytical Science Chemical Structure
Condensed Matter Physics
EPSRC Industrial Sector Classifications:
Manufacturing Chemicals
Related Grants:
Panel History:  
Summary on Grant Application Form
In this proposal we describe a combination of two distinct, though complementary, strategies which we believe may provide new insights from X-ray data:- A new parametric approach to data analysis (both single crystal and powder, X-ray and neutron) to allow the derivation of maximum information about atomic position and dynamics over wide temperature ranges. This will have applications both for systems where there are significant structural changes as a function of temperature (or pressure) but will also allow added information to be extracted about the underlying basic structure in cases where structural trends are gradual.- Accurate determination of cell parameters and their detailed temperature dependence, derivation of thermal expansion tensors, determination of their relation to key structural features, and modelling of observed trends. This will allow a decoupling of structural trends from lattice expansion effects, including improved discrimination between intra- and inter-molecular features and a fuller quantification of the relative influence of competing intermolecular interactions present in a crystal structure.
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