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dc.contributor.authorKendrick, John*
dc.contributor.authorLeusen, Frank J.J.*
dc.contributor.authorNeumann, M.A.*
dc.contributor.authorvan de Streek, J.*
dc.date.accessioned2014-04-28T10:50:42Z
dc.date.available2014-04-28T10:50:42Z
dc.date.issued2011
dc.identifier.citationKendrick J, Leusen FJJ, Neumann MA and van de Streek (2011) Progress in crystal structure prediction. Chemistry - A European Journal. 17(38): 10736-10744.
dc.identifier.urihttp://hdl.handle.net/10454/6048
dc.description.abstractThe results of the application of a density functional theory method incorporating dispersive corrections in the 2010 crystal structure prediction blind test are reported. The method correctly predicted four out of the six experimental structures. Three of the four correct predictions were found to have the lowest lattice energy of any crystal structure for that molecule. The experimental crystal structures for all six compounds were found during the structure generation phase of the simulations, indicating that the tailor-made force fields used for screening structures were valid and that the structure generation engine, which combines a Monte Carlo parallel tempering algorithm with an efficient lattice energy minimiser, was working effectively. For the three compounds for which the experimental crystal structures did not correspond to the lowest energy structures found, the method for calculating the lattice energy needs to be further refined or there may be other polymorphs that have not yet been found experimentally.en
dc.relation.isreferencedbyhttp://dx.doi.org/10.1002/chem.201100689
dc.subjectREF 2014; Crystal engineering; Density functional theory; Lattice energy landscape; Molecular mechanics; Polymorphism
dc.titleProgress in crystal structure prediction
dc.typeArticle


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