Kenneth D. M. Harris

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The nature of glycine--glycine interactions in aqueous solution has been studied using molecular dynamics simulations at four different concentrations and, in each case, four different temperatures. Although evidence is found for formation of small, transient hydrogen-bonded clusters of glycine molecules, the main type of interaction between glycine(More)
The "rigid-core" material 3,5-dimethyl-2,3'-bis(3-methylthiophene)-dithieno[3,2-b:',3'-d]thiophene-4,4-dioxide (DTTOMe4) has the highest photoluminescence ever reported for thiophene-based molecules in the solid state. We report the structure of this material, determined directly from powder X-ray diffraction data using the Genetic Algorithm method for(More)
We report the successful application of a genetic algorithm to tackle crystal structure solution from powder diffraction data in the case of a previously unknown structure — ortho-thymotic acid. In the structure solution calculation, the structural fragment was subjected to combined translation and rotation within the unit cell, together with variation of(More)
The aim of this critical review is to provide a broad but digestible overview of mechanochemical synthesis, i.e. reactions conducted by grinding solid reactants together with no or minimal solvent. Although mechanochemistry has historically been a sideline approach to synthesis it may soon move into the mainstream because it is increasingly apparent that it(More)
Many crystalline solids cannot be prepared in the form of single crystals of sufficient size and/or quality for investigation using single-crystal X-ray diffraction techniques, and the opportunity to carry out structure determination using powder diffraction data is therefore essential to understand the structural properties of such materials. Although the(More)
Powder X-ray diffraction (XRD) has been exploited to establish the structural properties of a porous interpenetrated mixed-ligand metal-organic framework material prepared by solid-state grinding, recognizing that product phases from mechanochemical synthesis are typically microcrystalline powders. The importance of subjecting the powder XRD data to(More)
Quick on the uptake: Following its identification during a targeted search, the intriguing crystal structure of 3,3',4,4'-tetra(trimethylsilylethynyl)biphenyl was investigated. Simple removal of the included solvent provides an organic crystal with an open microporous structure that has a striking similarity to that of zeolite A (see picture). Reversible(More)
Ab initio and density functional theory (DFT) calculations on some model systems are presented to assess the extent to which intermolecular hydrogen bonding can affect the planarity of amide groups. Formamide and urea are examined as archetypes of planar and non-planar amides, respectively. DFT optimisations suggest that appropriately disposed hydrogen-bond(More)
Confocal Raman microspectrometry has been applied successfully as an in situ probe of the transport of guest molecules through the one-dimensional channel system in a crystalline inclusion compound, yielding insights into the spatial distribution of guest molecules and, in particular, the variation in the spatial distribution of the guest molecules as a(More)