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A refinement strategy for Monte Carlo modelling of diffuse scattering from molecular crystal systems

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dc.contributor.authorChan, Eric
dc.contributor.authorWelberry, Thomas Richard
dc.contributor.authorGoossens, Darren
dc.contributor.authorHeerdegen, Aidan
dc.date.accessioned2015-12-10T22:55:26Z
dc.date.issued2010
dc.date.updated2016-02-24T10:44:00Z
dc.description.abstractA new strategy for modelling diffuse scattering from molecular crystals using Monte Carlo simulation is described. The use of harmonic (Hookes law) springs to represent effective intermolecular interactions is preserved, in order to minimize computer requirements, but use is now made of a simple empirical formula to specify spring constants and provide an objective means for limiting the number of springs needed to be used. The method has been tested on diffuse scattering data obtained for form I of paracetamol.
dc.identifier.issn0021-8898
dc.identifier.urihttp://hdl.handle.net/1885/60117
dc.publisherWiley-Blackwell
dc.sourceJournal of Applied Crystallography
dc.subjectKeywords: diffuse X-ray scattering; Monte Carlo simulation; paracetamol; semi-empirical potentials
dc.titleA refinement strategy for Monte Carlo modelling of diffuse scattering from molecular crystal systems
dc.typeJournal article
local.bibliographicCitation.issue4
local.bibliographicCitation.lastpage915
local.bibliographicCitation.startpage913
local.contributor.affiliationChan, Eric, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationWelberry, Thomas, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGoossens, Darren, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationHeerdegen, Aidan, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidChan, Eric, u4438800
local.contributor.authoruidWelberry, Thomas, u7500616
local.contributor.authoruidGoossens, Darren, u4000307
local.contributor.authoruidHeerdegen, Aidan, u9115508
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor091205 - Functional Materials
local.identifier.absfor030606 - Structural Chemistry and Spectroscopy
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.absseo861002 - Ceramics
local.identifier.absseo869804 - Management of Solid Waste from Manufacturing Activities
local.identifier.ariespublicationu4217927xPUB523
local.identifier.citationvolume43
local.identifier.doi10.1107/S0021889810022260
local.identifier.scopusID2-s2.0-77954501049
local.identifier.thomsonID000279429500032
local.type.statusPublished Version

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