Yr Athro Kenneth Harris

: Ar gael fel goruchwyliwr ôl-raddedig

Timau a rolau for Kenneth Harris

Athro Ymchwil Nodedig
Ysgol Cemeg

Mae ymchwil gyfredol yn canolbwyntio ar ddeall priodweddau sylfaenol solidau a datblygu technegau arbrofol newydd a dulliau dadansoddi data ar gyfer ymchwilio i'r priodweddau hyn. Y tair prif thema ar gyfer ymchwil gyfredol yw:

1. Datblygu a chymhwyso technegau i ganiatáu i strwythurau crisial solidau organig (gan gynnwys fferyllol a deunyddiau biolegol) gael eu penderfynu yn uniongyrchol o ddata diffreithiant pelydr-X powdr, gan osgoi'r angen i baratoi crisialau unigol o faint digonol ac ansawdd ar gyfer diffreithiant pelydr-X sengl.

2. Hyrwyddo strategaethau NMR wladwriaeth solid newydd yn y fan a'r lle ar gyfer monitro esblygiad amser prosesau crisialu.

3. Ymchwilio i briodweddau strwythurol deunyddiau anisotropig gan ddefnyddio technegau pelydr-X polar, gyda diddordeb arbennig mewn datblygu techneg newydd Delweddu Birefringence pelydr-X (analog pelydr-X y microsgop optegol polareiddio).

Cysylltau

Rhestr Cyhoeddi Kenneth Harris (pdf)

Am fwy o wybodaeth, cliciwch ar y tab 'Ymchwil' uchod.

Date
Type

2025

Hughes, C. E., Kariuki, B. M., Almetahr, A., Saint-Mart, J., Williams, A., Samperisi, L. and Harris, K. D. M. 2025. Solid-state structure of xanthine determined by a combination of 3D electron diffraction, powder x-ray diffraction, and DFT-D calculations. Crystal Growth and Design 25(4), pp. 895-902. (10.1021/acs.cgd.4c01717)
Hughes, C. E., Ratnasingam, N. V., Williams, A., Benhenou, E., Patterson, R. and Harris, K. D. M. 2025. NMR crystallization: In-situ NMR strategies for monitoring the evolution of crystallization processes. Faraday Discussions 255, pp. 520-552. (10.1039/D4FD00079J)

2020

Sun, T., Hughes, C. E., Guo, L., Wei, L., Harris, K. D. M., Zhang, Y. and Ma, Y. 2020. Direct-space structure determination of covalent organic frameworks from 3D electron diffraction data. Angewandte Chemie International Edition 59(50), pp. 22638-22644. (10.1002/anie.202009922)
Schotten, C., Leprevost, S. K., Yong, L. M., Hughes, C. E., Harris, K. D. M. and Browne, D. L. 2020. Comparison of the thermal stabilities of diazonium salts and their corresponding triazenes. Organic Process Research and Development 24(10), pp. 2336-2341. (10.1021/acs.oprd.0c00162)
Yan, Y., Kariuki, B. M., Hughes, C. E., Logsdail, A. J. and Harris, K. D. M. 2020. Polymorphism in a multicomponent crystal system of trimesic acid and t-butylamine. Crystal Growth and Design 20(9), pp. 5736-5744. (10.1021/acs.cgd.0c00163)
Harris, K. D. M., Patterson, R., Zhou, Y. and Collins, S. P. 2020. X-Ray Birefringence Imaging (XBI): a new technique for spatially resolved mapping of molecular orientations in materials. In: Sakamoto, M. and Uekusa, H. eds. Advances in Organic Crystal Chemistry: Comprehensive Reviews 2020. Springer, Singapore, pp. 3-27., (10.1007/978-981-15-5085-0_1)
Dosso, J. et al. 2020. Boron-nitrogen-doped nanographenes: a synthetic tale from borazine precursors. Chemistry - A European Journal 26(29), pp. 6608-6621. (10.1002/chem.201905794)
Brekalo, I. et al. 2020. Manometric real-time studies of the mechanochemical synthesis of zeolitic imidazolate frameworks. Chemical Science 11(8) (10.1039/C9SC05514B)
Bemmer, V. et al. 2020. Rationalization of the X-ray photoelectron spectroscopy of aluminium phosphates synthesized from different precursors. RSC Advances 10(14), pp. 84448452. (10.1039/C9RA08738A)

2019

Al Rahal, O., Hughes, C. E., Williams, P. A., Logsdail, A. J., Diskin-Posner, Y. and Harris, K. D. M. 2019. Polymorphism of L-tryptophan. Angewandte Chemie International Edition 58(52), pp. 18788-18792. (10.1002/anie.201908247)
Christensen, K., Williams, P. A., Patterson, R., Palmer, B. A., Couzi, M., Guillaume, F. and Harris, K. D. M. 2019. Reply to comment on Couzi et al. (2018): a phenomenological model for structural phase transitions in incommensurate alkane/urea inclusion compounds. Royal Society Open Science 6(8), article number: 190518. (10.1098/rsos.190518)
Bahili, M. A. et al. 2019. Aluminium-catalysed isocyanate trimerization, enhanced by exploiting a dynamic coordination sphere. Chemical Communications 55(53), pp. 7679-7682. (10.1039/C9CC03339D)
Hughes, C. E. et al. 2019. Exploiting in-situ solid-state NMR spectroscopy to probe the early stages of hydration of calcium aluminate cement. Solid State Nuclear Magnetic Resonance 99, pp. -. (10.1016/j.ssnmr.2019.01.003)
Hirsch, A. et al. 2019. Structure and morphology of light-reflecting synthetic and biogenic polymorphs of isoxanthopterin: A comparison. Chemistry of Materials 31(12), pp. 4479-4489. (10.1021/acs.chemmater.9b01039)
Vioglio, P. C. et al. 2019. A strategy for probing the evolution of crystallization processes by low-temperature solid-state NMR and dynamic nuclear polarization. Journal of Physical Chemistry Letters 10(7), pp. 1505-1510. (10.1021/acs.jpclett.9b00306)
Zhou, Y. et al. 2019. Temperature-dependent structural properties, phase transition behavior, and dynamic properties of a benzene derivative in the solid state. Crystal Growth and Design 19(4), pp. 2155-2162. (10.1021/acs.cgd.8b01775)
Zhou, Y. et al. 2019. Spatially resolved mapping of phase transitions in liquid-crystalline materials by X-ray birefringence imaging. Chemical Science 10(10), pp. -. (10.1039/C8SC05285A)

2018

Hughes, C. E., Williams, A., Kariuki, B. M. and Harris, K. D. M. 2018. Establishing the transitory existence of amorphous phases in crystallization pathways by the CLASSIC NMR technique. ChemPhysChem 19(24), pp. 3341-3345. (10.1002/cphc.201800976)
Khoj, M. A., Hughes, C. E., Harris, K. D. M. and Kariuki, B. M. 2018. Polymorphic phase transformations of 3-chloro-trans-cinnamic acid and its solid solution with 3-bromo-trans-cinnamic acid. Acta Crystallographica Section C: Structural Chemistry 74(8), pp. 923-928., article number: C74. (10.1107/S2053229618009269)
Couzi, M., Guillaume, F. and Harris, K. D. M. 2018. A phenomenological model for structural phase transitions in incommensurate alkane/urea inclusion compounds. Royal Society Open Science 5(6), pp. -., article number: 180058. (10.1098/rsos.180058)
Cerreia Vioglio, P. et al. 2018. Insights into the crystallization and structural evolution of glycine dihydrate by in situ solid-state NMR spectroscopy. Angewandte Chemie International Edition 57(22), pp. 6619-6623. (10.1002/anie.201801114)
Hughes, C. E., Boughdiri, I., Bouakkaz, C., Williams, P. A. and Harris, K. D. M. 2018. Elucidating the crystal structure of DL-Arginine by combined powder X-ray diffraction data analysis and periodic DFT-D calculations. Crystal Growth and Design 18(1), pp. 42-46. (10.1021/acs.cgd.7b01412)

2017

Maruyoshi, K., Iuga, D., Watts, A. E., Hughes, C. E., Harris, K. D. and Brown, S. P. 2017. Assessing the detection limit of a minority solid-state Form of a pharmaceutical by 1 H double-quantum magic-angle spinning nuclear magnetic resonance spectroscopy. Journal of Pharmaceutical Sciences 106(11), pp. 3372-3377. (10.1016/j.xphs.2017.07.014)
Zilka, M. et al. 2017. Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data. Physical Chemistry Chemical Physics 19(38), pp. 25949-25960. (10.1039/C7CP04186A)
Thomas, J. M. Harris, K. ed. 2017. The selected papers of Sir John Meurig Thomas. World Scientific Publishing Europe Ltd. (10.1142/q0055)
Arora, M., Pineda, S., Williams, P., Harris, K. and Kariuki, B. 2017. Polymorphic adaptation. Presented at: 17th International Conference, CAAD Futures 2017, Istanbul, 12-14 July 2017 Presented at Çağdaş, G. et al. eds.Future Trajectories of Computation in Design. Istanbul: Istanbul Technical University pp. 474-491.
Hughes, C. E., Reddy, G. N. M., Masiero, S., Brown, S. P., Williams, P. A. and Harris, K. D. M. 2017. Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif. Chemical Science 8(5), pp. 3971-3979. (10.1039/C7SC00587C)
Khoj, M. A., Hughes, C. E., Harris, K. D. M. and Kariuki, B. 2017. Structural diversity of solid solutions formed between 3-chloro-trans-cinnamic acid and 3-bromo-trans-cinnamic acid. Crystal Growth and Design 17(3), pp. 1276-1284. (10.1021/acs.cgd.6b01675)
Harris, K. D., Hughes, C., Williams, P. A. and Edwards-Gau, G. R. 2017. `NMR Crystallization': in-situ NMR techniques for time-resolved monitoring of crystallization processes. Acta Crystallographica Section C Structural Chemistry C73(3), pp. 137-148. (10.1107/S2053229616019811)
Charalampopoulos, V. G., Kariuki, B. and Harris, K. D. M. 2017. Complexes of Thiourea with alkali metal bromides and iodides: Structural properties, mixed-halide and mixed-metal materials, and halide exchange processes. Crystal Growth and Design 17(2), pp. 786-793. (10.1021/acs.cgd.6b01644)
Harris, K. D. M. 2017. Explorations in the dynamics of crystalline solids and the evolution of crystal formation processes. Israel Journal of Chemistry 57, pp. 154-170. (10.1002/ijch.201600088)

2016

Couzi, M., Guillaume, F., Harris, K. D. M., Palmer, B. A., Christensen, K. and Collins, S. P. 2016. The true structural periodicities and superspace group descriptions of the prototypical incommensurate composite materials: Alkane/urea inclusion compounds. Europhysics Letters 116(5), article number: 56001. (10.1209/0295-5075/116/56001)
Palmer, B. A., Collins, S. P., Hulliger, J., Hughes, C. E. and Harris, K. D. M. 2016. Determining molecular orientations in disordered materials from X-ray linear dichroism at the iodine L1-edge. Journal of the American Chemical Society 138(50), pp. 16188-16191. (10.1021/jacs.6b09054)
Hughes, C. E. and Harris, K. . D. M. 2016. Calculation of solid-state NMR Lineshapes using contour analysis. Solid State Nuclear Magnetic Resonance 80, pp. 7-13. (10.1016/j.ssnmr.2016.10.002)
Pineda, S., Arora, M., Williams, P. A., Kariuki, B. and Harris, K. D. M. 2016. The Grammar of crystallographic expression. Presented at: Acadia 2016, Ann Arbor, Michigan, USA, 27-29 October 2016Acadia 2016 Posthuman Frontiers: Data, Designers, and Cognitive Machines: Projects Catalog of the 36th Annual Conference of the Association for Computer Aided Design in Architecture. Ann Arbor: Acadia Publishing Company pp. 236-243.
Harris, K. D. M. 2016. New in situ solid-state NMR strategies for exploring materials formation and adsorption processes: prospects in heterogenous catalysis. Applied Petrochemical Research 6(3), pp. 295-306. (10.1007/s13203-016-0152-3)
Sutter, J. P., Dolbnya, I. P., Collins, S. P., Harris, K. D. M., Edwards-Gau, G. R., Kariuki, B. and Palmer, B. A. 2016. Novel technique for spatially resolved imaging of molecular bond orientations using x-ray birefringence. Presented at: 12th Annual Conference on Synchrotron Radiation Instrumentation - SRI2015, New York City, NY, USA, 6-10 July 2015Proceedings of the 12th Annual Conference on Synchrotron Radiation Instrumentation - SRI2015, Vol. 1741. American Institute of Physics pp. 50009., (10.1063/1.4952929)
Williams, P. A., Hughes, C. E., Martin, J., Courvoisier, E., Buanz, A. B. M., Gaisford, S. and Harris, K. D. M. 2016. Understanding the solid-state hydration behavior of a common amino acid: identification, structural characterization, and hydration/dehydration processes of new hydrate phases of l-lysine. Journal of Physical Chemistry C 120(17), pp. 9385-9392. (10.1021/acs.jpcc.5b12420)
Watts, A. E., Maruyoshi, K., Hughes, C. E., Brown, S. and Harris, K. D. M. 2016. Combining the advantages of powder X-ray diffraction and NMR crystallography in structure determination of the pharmaceutical material cimetidine hydrochloride. Crystal Growth and Design 16(4), pp. 1798-1804. (10.1021/acs.cgd.6b00016)
Thomas, J. M. and Harris, K. D. M. 2016. Some of tomorrow's catalysts for processing renewable and non-renewable feedstocks, diminishing anthropogenic carbon dioxide and increasing the production of energy. Energy & Environmental Science 9(3), pp. 687-708. (10.1039/C5EE03461B)
Williams, E., Brousseau, E., Lavery, N., Mehraban, S., Keast, V., Hughes, C. and Harris, K. 2016. Nanosecond laser milling of the amorphous alloy Zr41.2Ti13.8Cu12.5Ni10Be22.5. Presented at: 11 th International Conference on Multi-Material Micro Manufacture (4M2016), co-organised with 10th International Workshop on Microfactories (IWMF2016), Lyngby, Denmark,, 13-15 September 2016.

2015

Harris, K. D. and Williams, P. 2015. Structure determination of organic molecular solids from powder x-ray diffraction data: current opportunities and state of the art. In: Advances in Organic Crystal Chemistry. Japan: Springer, pp. 141-166., (10.1007/978-4-431-55555-1_8)
Zhou, Y., Guo, F., Hughes, C. E., Browne, D. L., Peskett, T. R. and Harris, K. D. M. 2015. Discovery of new metastable polymorphs in a family of urea co-crystals by solid-state mechanochemistry. Crystal Growth and Design 15(6), pp. 2901-2907. (10.1021/acs.cgd.5b00331)
Sutter, J. P., Dolbnya, I. P., Collins, S. P., Harris, K. D. M., Edwards-Gau, G. R. and Palmer, B. A. 2015. Theoretical analysis of the background intensity distribution in X-ray Birefringence Imaging using synchrotron bending-magnet radiation. Journal of Applied Physics 117(16), article number: 164902. (10.1063/1.4918925)
Williams, P. A., Hughes, C. E. and Harris, K. D. M. 2015. L-lysine: exploiting powder X-ray diffraction to complete the set of crystal structures of the 20 directly encoded proteinogenic amino acids. Angewandte Chemie International Edition 54(13), pp. 3973-3977. (10.1002/anie.201411520)
Shivakumar, K. I., Yan, Y., Hughes, C. E., Apperley, D. C., Harris, K. D. M. and Sanjayan, G. J. 2015. Exploiting powder X-ray diffraction to establish the solvent-assisted solid-state supramolecular assembly of pillar[5]quinone. Crystal Growth and Design 15(4), pp. 1583-1587. (10.1021/acs.cgd.5b00277)
Harris, K. D. M., Hughes, C. E. and Williams, P. A. 2015. Monitoring the evolution of crystallization processes by in-situ solid-state NMR spectroscopy. Solid State Nuclear Magnetic Resonance 65, pp. 107-113. (10.1016/j.ssnmr.2014.11.004)
Palmer, B. A., Edwards-Gau, G., Kariuki, B., Harris, K. D. M., Dolbnya, I. P., Collins, S. P. and Sutter, J. P. 2015. X-ray birefringence imaging of materials with anisotropic molecular dynamics. The Journal of Physical Chemistry Letters 6, pp. 561-567. (10.1021/jz502652n)
Hughes, C. E., Williams, A., Keast, V., Charalampopoulos, V., Edwards-Gau, G. R. and Harris, K. D. M. 2015. New in situ solid-state NMR techniques for probing the evolution of crystallization processes: pre-nucleation, nucleation and growth. Faraday Discussions 179, pp. 115-140. (10.1039/C4FD00215F)
Harris, K. D. M., Hughes, C. and Williams, P. A. 2015. In situ solid-state NMR studies of crystallization processes. Advances in Organic Crystal Chemistry, pp. 31-53. (10.1007/978-4-431-55555-1_3)

2014

Hughes, C. E., Williams, P. A. and Harris, K. D. M. 2014. "Classic NMR": an in-situ NMR strategy for mapping the time-evolution of crystallization processes by combined liquid-state and solid-state measurements. Angewandte Chemie International Edition 53(34), pp. 8939-8943. (10.1002/anie.201404266)
Iwama, S. et al. 2014. Highly efficient chiral resolution of dl-arginine by cocrystal formation followed by recrystallization under preferential-enrichment conditions. Chemistry - a European Journal 20(33), pp. 10343-10350. (10.1002/chem.201402446)
Palmer, B. A., Edwards-Gau, G. R., Kariuki, B. M., Harris, K. D. M., Dolbnya, I. P. and Collins, S. P. 2014. X-ray birefringence imaging. Science 344(6187), pp. 1013-1016. (10.1126/science.1253537)
Harris, K. D. M. and Williams, P. A. 2014. Powder diffraction. In: Bruce, D. W., O'Hare, D. and Walton, R. I. eds. Structure from Diffraction Methods. Wiley-Blackwell, pp. Ch.1., (10.1002/9781118695708.ch1)

2013

Palmer, B. A., Le Comte, A., Harris, K. D. M. and Guillaume, F. 2013. Controlling spatial distributions of molecules in multicomponent organic crystals, with quantitative mapping by confocal Raman microspectrometry. Journal of the American Chemical Society 135(39), pp. 14512-14515. (10.1021/ja406866a)
Yeh, S., Harris, K. D. M. and Jupp, P. E. 2013. A drifting Markov process on the circle, with physical applications. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 469(2156), article number: 20130092. (10.1098/rspa.2013.0092)
Sharples, K. M., Carter, E., Hughes, C. E., Harris, K. D. M., Platts, J. A. and Murphy, D. M. 2013. An ENDOR and DFT analysis of hindered methyl group rotations in frozen solutions of bis(acetylacetonato)-copper(ii). Physical Chemistry Chemical Physics 15(36), pp. 15214-15222. (10.1039/c3cp52464g)
Dudenko, D., Williams, P. A., Hughes, C. E., Antzutkin, O. N., Velaga, S. P., Brown, S. P. and Harris, K. D. M. 2013. Exploiting the synergy of powder X-ray diffraction and solid-state NMR spectroscopy in structure determination of organic molecular solids. The Journal of Physical Chemistry C 117(23), pp. 12258-12265. (10.1021/jp4041106)
Williams, P. A., Hughes, C. E., Buanz, A. B. M., Gaisford, S. and Harris, K. D. M. 2013. Expanding the Solid-State Landscape ofl-Phenylalanine: Discovery of Polymorphism and New Hydrate Phases, with Rationalization of Hydration/Dehydration Processes. The Journal of Physical Chemistry C 117(23), pp. 12136-12145. (10.1021/jp401547f)
Harris, K. D. M. 2013. Mechanochemical synthesis: How grinding evolves. Nature Chemistry 5(1), pp. 12-14. (10.1038/nchem.1539)
Yan, Y., Hughes, C. E., Kariuki, B. and Harris, K. D. M. 2013. A rare case of polymorphism in a three-component co-crystal system, with each polymorph having ten independent molecules in the asymmetric unit. Crystal Growth and Design 13(1), pp. 27-30. (10.1021/cg3016035)
Collins, S. P. et al. 2013. X-ray birefringence in highly anisotropic materials. Journal of Physics. Conference Series 425(13), article number: 132015. (10.1088/1742-6596/425/13/132015)
Khoj, M. A., Hughes, C. E., Harris, K. D. M. and Kariuki, B. 2013. Polymorphism in a trans-cinnamic acid derivative exhibiting two distinct β‑type phases: structural properties, [2 + 2] photodimerization reactions, and polymorphic phase transition behavior. Crystal Growth and Design 13(9), pp. 4110-4117. (10.1021/cg4009202)
Dudenko, D., Yates, J. R., Harris, K. D. M. and Brown, S. P. 2013. An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide. Crystengcomm 15(43), pp. 8797-8807. (10.1039/c3ce41240g)
Martí-Rujas, J. et al. 2013. An adaptable and dynamically porous organic salt traps unique tetrahalide dianions. Angewandte Chemie - International Edition 52(50), pp. 13444-13448. (10.1002/anie.201307552)

2012

Williams, P. A., Hughes, C. E. and Harris, K. D. M. 2012. New insights into the preparation of the low-melting polymorph of racemic ibuprofen. Crystal Growth and Design 12(12), pp. 5839-5845. (10.1021/cg300599q)
Hughes, C. E., Williams, P. A., Peskett, T. R. and Harris, K. D. M. 2012. Exploiting in situ solid-state NMR for the discovery of new polymorphs during crystallization processes. The Journal of Physical Chemistry Letters 3(21), pp. 3176-3181. (10.1021/jz301252u)
Palmer, B. A. et al. 2012. X-ray birefringence: a new strategy for determining molecular orientation in materials. The Journal of Physical Chemistry Letters 3(21), pp. 3216-3222. (10.1021/jz3013547)
Ma, X., Lim, G. K., Harris, K. D. M., Apperley, D. C., Horton, P. N., Hursthouse, M. B. and James, S. L. 2012. Efficient, scalable, and solvent-free mechanochemical synthesis of the OLED material Alq3(q = 8-Hydroxyquinolinate). Crystal Growth and Design 12(12), pp. 5869-5872. (10.1021/cg301291w)
Platts, J. A., Maarof, H., Harris, K. D. M., Lim, G. K. and Willock, D. J. 2012. The effect of intermolecular hydrogen bonding on the planarity of amides. Physical Chemistry Chemical Physics 14(34), pp. 11944-11952. (10.1039/c2cp41716b)
Pons, A., Casas, L., Estop, E., Molins, E., Harris, K. D. M. and Xu, M. 2012. A new route to aerogels: monolithic silica cryogels. Journal of Non-Crystalline Solids 358(3), pp. 461-469. (10.1016/j.jnoncrysol.2011.10.031)
James, S. L. et al. 2012. Mechanochemistry: opportunities for new and cleaner synthesis. Chemical Society Reviews 41(1), pp. 413-447. (10.1039/c1cs15171a)
Palmer, B. A., Kariuki, B., Morte-Ródenas, A. and Harris, K. K. D. M. 2012. Structural rationalization of the phase transition behavior in a solid organic inclusion compound: bromocyclohexane/thiourea. Crystal Growth and Design 12(2), pp. 577-582. (10.1021/cg201656y)
Courvoisier, E., Williams, P. A., Lim, G. K., Hughes, C. E. and Harris, K. D. M. 2012. The crystal structure of l-arginine. Chemical Communications 48(22), pp. 2761-2763. (10.1039/c2cc17203h)
Harris, K. D. M., Palmer, B. A. and Edwards-Gau, G. R. 2012. Reactions in solid-state inclusion compounds. In: Gale, P. A. and Steed, J. W. eds. Supramolecular Chemistry: From Molecules to Nanomaterials., Vol. 4. Oxford: Wiley, pp. 1589-1612., (10.1002/9780470661345.smc164)
Harris, K. D. M. 2012. Powder diffraction crystallography of molecular solids. In: Rissanen, K. ed. Advanced x-ray crystallography. Topics in Current Chemistry Vol. 315. Berlin: Springer, pp. 133-177., (10.1007/128_2011_251)
Williams, P. A., Hughes, C. E., Lim, G. K., Kariuki, B. and Harris, K. D. M. 2012. Discovery of a New System Exhibiting Abundant Polymorphism: m-Aminobenzoic Acid. Crystal Growth & Design 12(6), pp. 3104-3113. (10.1021/cg3003178)

2011

Cheung, E. Y., Fujii, K., Guo, F., Harris, K. D. M., Hasebe, S. and Kuroda, R. 2011. Structural chemistry of a new chiral anhydrous phase of Ru(bipy)3(ClO4)2 established from powder x-ray diffraction analysis. Crystal Growth and Design 11(8), pp. 3313-3317. (10.1021/cg200379h)
Aliev, A. E., Mann, S. E., Iuga, D., Hughes, C. E. and Harris, K. D. M. 2011. Natural-abundance solid-state H-2 NMR spectroscopy at high magnetic field. Journal of Physical Chemistry A 115(22), pp. 5568-5578. (10.1021/jp202810k)
Ilott, A. J., Palucha, S., Batsanov, A. S., Harris, K. D. M., Hodgkinson, P. and Wilson, M. R. 2011. Structural properties of carboxylic acid dimers confined within the urea tunnel structure: an MD simulation study. Journal of Physical Chemistry B 115(12), pp. 2791-2800. (10.1021/jp110137h)
Fujii, K., Young, M. T. and Harris, K. D. M. 2011. Exploiting powder X-ray diffraction for direct structure determination in structural biology: the P2X4 receptor trafficking motif YEQGL. Journal of Structural Biology 174(3), pp. 461-467. (10.1016/j.jsb.2011.03.001)
Prohens, R. et al. 2011. Cooperativity in Solid-State Squaramides. Crystal Growth and Design 11(9), pp. 3725-3730. (10.1021/cg200772e)
Aliev, A. E. et al. 2011. High-resolution solid-state 2H NMR spectroscopy of polymorphs of glycine. Journal of Physical Chemistry A 115(44), pp. 12201-12211. (10.1021/jp207592u)
Palmer, B. A., Kariuki, B., Muppidi, V. K., Hughes, C. E. and Harris, K. D. M. 2011. An incommensurate thiourea inclusion compound. Chemical Communications- Royal Society of Chemistry 47(13), pp. 3760-3762. (10.1039/C0CC05477A)
Marti-Rujas, J. et al. 2011. Structural diversity, but no polymorphism, in a homologous family of co-crystals of urea and α,ω-dihydroxyalkanes. New Journal of Chemistry 35(7), pp. 1515-1521. (10.1039/C1NJ20040B)
Palmer, B. A., Morte-Ródenas, A., Kariuki, B., Harris, K. D. M. and Collins, S. P. 2011. X-ray birefringence from a model anisotropic crystal. Journal of Physical Chemistry Letters 2(18), pp. 2346-2351. (10.1021/jz201026z)
Lim, G. K., Fujii, K., Harris, K. D. M. and Apperley, D. C. 2011. Structure determination from Powder X-ray Diffraction Data of a new polymorph of a high-density organic hydrate material, with an assessment of Hydrogen-Bond Disorder by Rietveld Refinement. Crystal Growth and Design 11(12), pp. 5192-5199. (10.1021/cg201230k)

2010

Marti-Rujas, J., Morte-Ródenas, A., Guo, F., Thomas, N., Fujii, K., Kariuki, B. and Harris, K. D. M. 2010. A solid-state dehydration process in an organic material associated with substantial hydrogen-bond reorganization, investigated by powder x-ray diffraction. Crystal Growth and Design 10(7), pp. 3176-3181. (10.1021/cg100330c)
Ghanem, B. et al. 2010. Triptycene-based polymers of intrinsic microporosity: organic materials that can be tailored for gas adsorption. Macromolecules 43(12), pp. 5287-5294. (10.1021/ma100640m)
Fujii, K. et al. 2010. Physicochemical understanding of polymorphism and solid-state dehydration/rehydration processes for the pharmaceutical material acrinol, by ab initio powder X-ray diffraction analysis and other techniques. Journal of Physical Chemistry C 114(1), pp. 580-586. (10.1021/jp908636t)
Fujii, K., Ashida, Y., Uekusa, H., Guo, F. and Harris, K. D. M. 2010. Selective transformation pathways between crystalline forms of an organic material established from powder X-ray diffraction analysis. Chemical Communications- Royal Society of Chemistry 46(24), pp. 4264-4266. (10.1039/C0CC00233J)
Hughes, C. E. and Harris, K. D. M. 2010. Direct observation of a transient polymorph during crystallization. Chemical Communications- Royal Society of Chemistry 46(27), pp. 4982-4984. (10.1039/C0CC01007C)
Palmer, B. A., Harris, K. D. M. and Guillaume, F. 2010. A strategy for retrospectively mapping the growth history of a crystal. Angewandte Chemie 49(30), pp. 5096-5100. (10.1002/anie.201000952)
Lim, G. K. et al. 2010. Arrays of P=O dipoles as a recurrent structural motif in dis-diphenylphosphine oxides, established from powder x-ray diffraction. Crystal Growth and Design 10(8), pp. 3814-3818. (10.1021/cg100715v)
Fujii, K. et al. 2010. Direct structure elucidation by powder X-ray diffraction of a metal-organic framework material prepared by solvent-free grinding. Chemical Communications- Royal Society of Chemistry 46(40), pp. 7572-7574. (10.1039/C0CC02635B)

2009

Harris, K. D. M. and Thomas, J. M. 2009. Selected thoughts on chiral crystals, chiral surfaces, and asymmetric heterogeneous catalysis. Chemcatchem 1(2), pp. 223-231. (10.1002/cctc.200900181)
Zhou, Z. and Harris, K. D. M. 2009. Multiple-fragment representations of molecular geometry in direct-space structure solution from powder X-ray diffraction data using genetic algorithms. Computational Materials Science 45(1), pp. 118-121. (10.1016/j.commatsci.2008.03.047)
Fujii, K. et al. 2009. Vapour Induced Crystalline Transformation Investigated by ab initio Powder X-ray Diffraction Analysis. Crystal Growth & Design 9(2), pp. 1201-1207. (10.1021/cg801142p)
Harris, K. D. M. 2009. Fundamentals and applications of genetic algorithms for structure solution from powder X-ray diffraction data. Computational Materials Science 45(1), pp. 16-20. (10.1016/j.commatsci.2008.04.032)
Harris, K. D. M. 2009. Structure Solution from Powder X-Ray Diffraction Data by Genetic Algorithm Techniques, Applied to Organic Materials Generated as Polycrystalline Products from Solid State Processes. Materials and Manufacturing Processes 24(3), pp. 293-302. (10.1080/10426910802679279)
MacLean, E. J., Tremayne, M., Kariuki, B., Cameron, J. R. A., Roberts, M. A. and Harris, K. D. M. 2009. Lessons on the Discovery and Assignment of Polymorphs, Highlighted by the Case of the Latent Pigment DPP-Boc. Crystal Growth & Design 9(2), pp. 853-857. (10.1021/cg800466x)
Marti-Rujas, J., Desmedt, A., Harris, K. D. M. and Guillaume, F. 2009. Bidirectional Transport of Guest Molecules through the Nanoporous Tunnel Structure of a Solid Inclusion Compound. Journal of Physical Chemistry C 113(2), pp. 736-743. (10.1021/jp806380p)
Msayib, K. et al. 2009. Nitrogen and hydrogen adsorption by an organic microporous crystal. Angewandte Chemie. International Edition 48(18), pp. 3273-3277. (10.1002/anie.200900234)
Paszkowicz, W., Harris, K. D. M. and Johnston, R. L. 2009. Genetic algorithms: A universal tool for solving computational tasks in Materials Science Preface. Computational Materials Science 45(1), pp. IX-X. (10.1016/j.commatsci.2008.07.008)
Xu, M., Harris, K. D. M. and Thomas, J. M. 2009. Preferential Clustering of Water Molecules During Hydration of the Ammonium Form of the Solid Acid Catalyst ZSM-5. Catalysis Letters 131(1-2), pp. 16-20. (10.1007/s10562-009-0031-y)
Xu, M., Harris, K. D. M. and Thomas, J. M. 2009. In situ solid-state 1H NMR studies of hydration of the solid acid catalyst ZSM-5 in its ammonium form. Solid State Nuclear Magnetic Resonance 35(2), pp. 93-99. (10.1016/j.ssnmr.2008.12.011)
Hughes, C. E. and Harris, K. D. M. 2009. The effect of deuteration on polymorphic outcome in the crystallization of glycine from aqueous solution. New Journal of Chemistry 33(4), pp. 713-716. (10.1039/B819199A)
Huang, S., Harris, K. D. M., Lopez-Capel, E., Manning, D. A. C. and Rickard, D. T. 2009. "Amorphous Nickel Sulfide" Is Hydrated Nanocrystalline NiS with a Core-Shell Structure. Inorganic Chemistry 48(24), pp. 11486-11488. (10.1021/ic901512z)
Harris, K. D. M., Xu, M. and Thomas, J. M. 2009. Probing the evolution of water clusters during hydration of the solid acid catalyst H-ZSM-5. Philosophical Magazine 89(33), pp. 3001-3012. (10.1080/14786430903164606)
Mella, M. and Harris, K. D. M. 2009. Pathways for hydrogen bond switching in a tetrameric methanol cluster. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 11(47), pp. 11340-11346. (10.1039/B911556K)
McKeown, N. B. et al. 2009. Tailoring the microporosity of triptycene-based network polymers. Abstracts of Papers of the American Chemical Society 238
Harris, K. D. M. and Xu, M. 2009. Combined analysis of NMR and powder diffraction data. In: Harris, R. K., Wasylishen, R. E. and Duer, M. J. eds. NMR Crystallography. EMR Books Oxford: Wiley-Blackwell, pp. 275-287.
Harris, K. D. M. and Xu, M. 2009. Crystal structure determination by the combined analysis of NMR and powder diffraction data. In: Harris, R. K. and Wasylishen, R. E. eds. Encyclopedia of magnetic resonance. Chichester: John Wiley & Sons, (10.1002/9780470034590.emrstm1004)

2008

Copley, R. C. B. et al. 2008. Predictable disorder versus polymorphism in the rationalization of structural diversity: A multidisciplinary study of eniluracil. Crystal Growth & Design 8(9), pp. 3474-3481. (10.1021/cg800517h)
Cote, M., Hughes, C. E., Austin, T. K., Rogueda, P. G. A., Pan, Z. G., Harris, K. D. M. and Griffiths, P. C. 2008. Characterization of a polymorphic system exhibiting substantial variation of solubility in a fluorinated solvent. Journal of Physical Chemistry C 112(37), pp. 14570-14578. (10.1021/jp800848w)
Desmedt, A., Kitchin, S. J., Harris, K. D. M., Guillaume, F., Tykwinski, R. R., Xu, M. and Gonzalez, M. A. 2008. Dynamic properties of solid ammonium cyanate. Journal of Physical Chemistry C 112(40), pp. 15870-15879. (10.1021/jp8042889)
Guillaume, F., Huang, S., Harris, K. D. M., Couzi, M. and Talaga, D. 2008. Optical phonons in millerite (NiS) from single-crystal polarized Raman spectroscopy. Journal of Raman Spectroscopy 39(10), pp. 1419-1422. (10.1002/jrs.2014)
Guo, F., Marti-Rujas, J., Pan, Z., Hughes, C. E. and Harris, K. D. M. 2008. Direct Structural Understanding of a Topochemical Solid State Photopolymerization Reaction. Journal of Physical Chemistry C 112(50), pp. 19793-19796. (10.1021/jp808254f)
Hamad, S., Hughes, C. E., Catlow, C. R. A. and Harris, K. D. M. 2008. Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation. Journal of Physical Chemistry B 112(24), pp. 7280-7288. (10.1021/jp711271z)
Hughes, C. E. and Harris, K. D. M. 2008. A technique for in situ monitoring of crystallization from solution by solid-state C-13 CPMAS NMR spectroscopy. Journal of Physical Chemistry A 112(30), pp. 6808-6810. (10.1021/jp805182v)
Pan, Z., Desmedt, A., MacLean, E. J., Guillaume, F. and Harris, K. D. M. 2008. Structural properties of low-temperature phase transitions in the prototypical thiourea inclusion compound: Cyclohexane/thiourea. Journal of Physical Chemistry C 112(3), pp. 839-847. (10.1021/jp076706y)
Xu, M. and Harris, K. D. M. 2008. Triple-quantum Na-23 MAS NMR spectroscopy as a technique for probing polymorphism in sodium salts. Crystal Growth & Design 8(1), pp. 6-10. (10.1021/cg701077p)
Xu, M., Harris, K. D. M. and Thomas, J. M. 2008. Mapping the evolution of adsorption of water in nanoporous silica by in situ solid-state 1H NMR Spectroscopy. Journal of the American Chemical Society 130(18), pp. 5880-5882. (10.1021/ja8007243)
Zhou, Z. and Harris, K. D. M. 2008. Counteracting stagnation in genetic algorithm calculations by implementation of a micro genetic algorithm strategy. Physical Chemistry Chemical Physics 10(48), pp. 7262-7269. (10.1039/b807326k)
Zhou, Z. and Harris, K. D. M. 2008. Optimizing the Number of Components in a Molecular Quasicrystal: A Three-Component Material Based on the Penrose Tiling. Journal of Physical Chemistry C 112(42), pp. 16186-16188. (10.1021/jp807372j)
Zhou, Z. and Harris, K. D. M. 2008. Residue-based charge flipping: A new variant of an emerging algorithm for structure solution from X-ray diffraction data. Journal of Physical Chemistry A 112(22), pp. 4863-4868. (10.1021/jp801185u)
Harris, K. D. M. and Edwards, P. P. eds. 2008. Turning points in solid-state, materials and surface science. Cambridge: Royal Society of Chemistry. (10.1039/9781847558183)
Harris, K. D. M. 2008. Aperiodicity in organic materials. In: Harris, K. D. M. and Edwards, P. P. eds. Turning points in solid-state, materials and surface science. Cambridge: Royal Society of Chemistry, pp. 302-333., (10.1039/9781847558183-00302)

2007

Marti-Rujas, J., Desmedt, A., Harris, K. D. M. and Guillaume, F. 2007. Kinetics of molecular transport in a nanoporous crystal studied by Confocal Raman microspectrometry: Single-file diffusion in a densely filled tunnel. Journal of Physical Chemistry B 111(43), pp. 12339-12344. (10.1021/jp076532k)
Hanson, A. J., Cheung, E. Y. and Harris, K. D. M. 2007. Enhanced efficiency of direct-space structure solution from powder X-ray diffraction data in the case of conformationally flexible molecules. Journal of Physical Chemistry B 111(23), pp. 6349-6356. (10.1021/jp070954c)
Zhou, Z., Siegler, V., Cheung, E., Habershon, S., Harris, K. D. M. and Johnston, R. L. 2007. Advantages of a redefinition of variable-space in direct-space structure solution from powder X-ray diffraction data. ChemPhysChem 8(5), pp. 650-653. (10.1002/cphc.200600726)
Mereau, R., Desmedt, A. and Harris, K. D. M. 2007. Mechanistic aspects of the solid-state transformation of ammonium cyanate to urea at high pressure. Journal of Physical Chemistry B 111(15), pp. 3960-3968. (10.1021/jp070291z)
Cheung, E. Y., David, S. E., Harris, K. D. M., Conway, B. R. and Timmins, P. 2007. Structural properties of a family of hydrogen-bonded co-crystals formed between gemfibrozil and hydroxy derivatives of t-butylamine, determined directly from powder x-ray diffraction data. Journal of Solid State Chemistry 180(3), pp. 1068-1075. (10.1016/j.jssc.2006.12.036)
Verdal, N., Hudson, B. S., Pan, Z. and Harris, K. D. M. 2007. Conformational analysis of methoxy-substituted benzenes: Comparing INS spectra to DFT calculations and crystallographic analysis. Abstracts of Papers of the American Chemical Society 233
Harris, K. D. M. 2007. Aspects of validation in the structure determination of organic materials from powder X-ray diffraction data. Zeitschrift für Kristallographie 26(S), pp. 45-51. (10.1524/zksu.2007.2007.suppl_26.45)
Hughes, C. E., Hamad, S., Harris, K. D. M., Catlow, C. R. A. and Griffiths, P. C. 2007. A multi-techuique approach for probing the evolution of structural properties during crystallization of organic materials from solution. Faraday Discussions- Royal Society of Chemistry 136, pp. 71-89. (10.1039/B616611C)
Xu, M. and Harris, K. D. M. 2007. Alteration of polymorphic selectivity through different crystallization mechanisms occurring in the same crystallization solution. Journal of Physical Chemistry B 111(30), pp. 8705-8707. (10.1021/jp074375j)
Xu, M., Harris, K. D. M., Thomas, J. M. and Vaughan, D. 2007. Probing the evolution of adsorption on nanoporous solids by in situ solid-state NMR spectroscopy. Chemphyschem 8(9), pp. 1311-1313. (10.1002/cphc.200700218)
Harris, K. D. M. 2007. Fundamental and applied aspects of urea and thiourea inclusion compounds. Supramolecular Chemistry 19(1-2), pp. 47-53. (10.1080/10610270600977706)
Ghanem, B. S. et al. 2007. A triptycene-based polymer of intrinsic microposity that displays enhanced surface area and hydrogen adsorption. Chemical Communications- Royal Society of Chemistry(1), pp. 67-69. (10.1039/b614214a)

2006

Zhou, Z. and Harris, K. D. M. 2006. Design of a molecular quasicrystal. ChemPhysChem 7(8), pp. 1649-1653. (10.1002/cphc.200600278)
Ahn, S., Guo, F., Kariuki, B. and Harris, K. D. M. 2006. Abundant polymorphism in a system with multiple hydrogen-bonding opportunities: Oxalyl dihydrazide. Journal of the American Chemical Society 128(26), pp. 8441-8452. (10.1021/ja0573155)
Marti-Rujas, J., Harris, K. D. M., Desmedt, A. and Guillaume, F. 2006. Significant conformational changes associated with molecular transport in a crystalline solid. Journal of Physical Chemistry B 110(22), pp. 10708-10713. (10.1021/jp060738o)
Pan, Z., Xu, M., Cheung, E. Y., Harris, K. D. M., Constable, E. C. and Housecroft, C. E. 2006. Understanding the structural properties of a dendrimeric material directly from powder X-ray diffraction data. Journal of Physical Chemistry B 110(24), pp. 11620-11623. (10.1021/jp0624348)
Kitchin, S. J., Xu, M., Serrano-Gonzalez, H., Coates, L. J., Ahmed, S. Z., Glidewell, C. and Harris, K. D. M. 2006. Solid triphenylmethanol: a molecular material that undergoes multiple internal reorientational processes on different timescales. Journal of Solid State Chemistry 179(5), pp. 1335-1338. (10.1016/j.jssc.2006.01.047)
Guo, F., Casadesus, M., Cheung, E., Coogan, M. P. and Harris, K. D. M. 2006. On the spontaneous induction of chirality in the preparation of Werner's complex cis-[CoBr(NH3)(en)2]Br2. Chemical Communications(17), pp. 1854-1856. (10.1039/b601530a)
Raja, R., Thomas, J. M., Xu, M., Harris, K. D. M., Greenhill-Hooper, M. and Quill, K. 2006. Highly efficient one-step conversion of cyclohexane to adipic acid using single-site heterogeneous catalysts. Chemical Communications- Royal Society of Chemistry(4), pp. 448-450. (10.1039/B513583D)
Cheung, E. Y. and Harris, K. D. M. 2006. Molecular crystal structures from powder X-ray diffraction techniques. Zeitschrift für Kristallographie Supplements 23, pp. 15-20.
Pan, Z., Xu, M., Cheung, E. Y., Platts, J. A., Harris, K. D. M., Constable, E. C. and Housecroft, C. E. 2006. Solid-state structural properties of 2,4,6-trimethoxybenzene derivatives, determined directly from powder X-ray diffraction data in conjunction with other techniques. Journal of Solid State Chemistry 179(10), pp. 3214-3223. (10.1016/j.jssc.2006.06.009)
Guo, F., Cheung, E. Y., Harris, K. D. M. and Pedireddi, V. R. 2006. Contrasting solid-state structures of Trithiocyanuric Acid and Cyanuric Acid. Crystal Growth and Design 6(4), pp. 846-848. (10.1021/cg0601094)
Bannister, N. P., Harris, K. D. M., Collins, S. P., Martindale, A., Monks, P. S., Solan, G. and Fraser, G. W. 2006. Dichroic Filters For Astronomical X-Ray Polarimetry. Experimental Astronomy 21(1), pp. 1-12. (10.1007/s10686-006-9054-1)
Yue, W., Nakano, K., Bishop, R., Craig, D. C., Harris, K. D. M. and Scudder, M. L. 2006. Alternative hydrogen bonding modes employed by a helical tubuland diol host molecule. CrystEngComm 8(3), pp. 250-256. (10.1039/b600651e)
Martí-Rujas, J., Harris, K. D. M., Desmedt, A. and Guillaume, F. 2006. In-situ monitoring of alkane-alkane guest exchange in urea inclusion compounds using confocal raman microspectrometry. Molecular Crystals and Liquid Crystals 456(1), pp. 139-147. (10.1080/15421400600788633)
Cheung, E., Harris, K. D. M., Kang, T., Scheffer, J. R. and Trotter, J. 2006. Structure-reactivity correlations for solid state enantioselective photochemical reactions, established directly from powder X-ray diffraction. Journal of the American Chemical Society 128(49), pp. 15554-15555. (10.1021/ja063706n)

2005

Aliev, A. E., Harris, K. D. M. and Champkin, P. H. 2005. Structural and dynamic aspects of hydrogen-bonded complexes and inclusion compounds containing α,ω-dicyanoalkanes and urea, investigated by solid-state 13C and 2H NMR techniques.. Journal of Physical Chemistry B 109(49), pp. 23342-23350. (10.1021/jp053849g)
Kitchin, S. J., Tutoveanu, G., Steele, M. R., Porter, E. L. and Harris, K. D. M. 2005. Significantly contrasting solid state dynamics of the racemic and enantiomerically pure crystalline forms of an amino acid. Journal of Physical Chemistry B 109(48), pp. 22808-22813. (10.1021/jp0532418)
Pan, Z., Cheung, E. Y., Harris, K. D. M., Constable, E. C. and Housecroft, C. E. 2005. Structural properties of methoxy derivatives of benzyl bromide, determined from powder X-ray diffraction data. Powder Diffraction 20(4), pp. 345-352. (10.1154/1.2135789)
Harris, K. D. M. and Thomas, J. M. 2005. Prospects for exploiting 4D ultrafast electron microscopy in solid-state organic and biological chemistry. Crystal Growth and Design 5(6), pp. 2124-2130. (10.1021/cg050367l)
Lee, S., Kariuki, B. and Harris, K. D. M. 2005. Hydrogen-bonded chains of alpha,omega-diaminoalkane and alpha,omega-dihydroxyalkane guest molecules lead to disrupted tunnel structures in urea inclusion compounds. New Journal of Chemistry 29(10), pp. 1266-1271. (10.1039/B502004M)
Ahn, S. et al. 2005. Structural rationalisation of co-crystals formed between trithiocyanuric acid and molecules containing hydrogen bonding functionality. Chemistry-a European Journal 11(8), pp. 2433-2439. (10.1002/chem.200400340)
Pan, Z., Cheung, E. Y., Harris, K. D. M., Constable, E. C. and Housecroft, C. E. 2005. A case study in direct-space structure determination from powder X-ray diffraction data: Finding the hydrate structure of an organic molecule with significant conformational flexibility. Crystal Growth and Design 5(6), pp. 2084-2090. (10.1021/cg050212d)
Xu, M. and Harris, K. D. M. 2005. Altering the Polymorphic Product Distribution in a Solid-State Dehydration Process by Rapid Sample Rotation in a Solid-State NMR Probe. Journal of the American Chemical Society 127(31), pp. 10832-10833. (10.1021/ja052668p)
Guo, F. and Harris, K. D. M. 2005. Structural understanding of a molecular material that is accessed only by a solid-state desolvation process: the scope of modern powder X-ray diffraction techniques. Journal of the American Chemical Society 127(20), pp. 7314-7315. (10.1021/ja050733p)

2004

Marti-Rujas, J., Desmedt, A., Harris, K. D. M. and Guillaume, F. 2004. Direct Time-Resolved and Spatially Resolved Monitoring of Molecular Transport in a Crystalline Nanochannel System. Journal of the American Chemical Society 126(36), pp. 11124-11125. (10.1021/ja040117d)
Albesa-Jove, D., Kariuki, B., Kitchin, S. J., Grice, L., Cheung, E. Y. and Harris, K. D. M. 2004. Challenges in direct-space structure determination from powder diffraction data: a molecular material with four independent molecules in the asymmetric unit. Chemphyschem -Weinheim- 5(3), pp. 414-418. (10.1002/cphc.200301078)
Alshahateet, S. F., Nakano, K., Bishop, R., Craig, D. B., Harris, K. D. M. and Scudder, M. L. 2004. Co-crystalline hydrogen bonded solids based on the alcohol-carboxylic acid-alcohol supramolecular motif. Crystengcomm 6, pp. 5-10. (10.1039/B313956E)
Yeo, L. and Harris, K. D. M. 2004. Host–guest chiral discrimination in incommensurate 2-hydroxyalkane/urea inclusion compounds: a computational study. Mendeleev Communications 14(6), pp. 263-266. (10.1070/MC2004v014n06ABEH002028)
Habershon, S., Cheung, E. Y., Harris, K. D. M. and Johnston, R. L. 2004. An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data. Chemical Physics Letters 390(4-6), pp. 394-398. (10.1016/j.cplett.2004.04.031)
Harris, K. D. M. and Cheung, E. Y. 2004. How to determine structures when single crystals cannot be grown: opportunities for structure determination of molecular materials using powder diffraction data. Chemical Society Reviews 33(8), pp. 526-538. (10.1039/b409059b)
Harris, K. D. M., Habershon, S., Cheung, E. Y. and Johnston, R. L. 2004. Developments in genetic algorithm techniques for structure solution from powder diffraction data. Zeitschrift für Kristallographie 219(12), pp. 838-846. (10.1524/zkri.219.12.838.55856)

2003

Wilson, R. A. et al. 2003. Crystallization and preliminary X-ray diffraction data of Mycobacterium tuberculosis FbpC1 (Rv3803c). Acta Crystallographica Section D - Biological Crystallography 59, pp. 2303-2305. (10.1107/S0907444903020456)
MacLean, E. J., Harris, K. D. M., Kariuki, B., Kitchin, S. J., Tykwinski, R. R., Swainson, I. P. and Dunitz, J. D. 2003. Ammonium cyanate shows N-H center dot center dot center dot N hydrogen bonding, not N-H center dot center dot center dot O. Journal of the American Chemical Society 125(47), pp. 14449-14451. (10.1021/ja021156x)
Meejoo, S., Kariuki, B. and Harris, K. D. M. 2003. The interplay of aryl-perfluoroaryl stacking interactions and interstack hydrogen bonding in controlling the structure of a molecular cocrystal. Chemphyschem 4(7), pp. 766-769. (10.1002/cphc.200300762)
Chao, M., Kariuki, B., Harris, K. D. M., Collins, S. P. and Laundy, D. 2003. Design of a Solid Inclusion Compound with Optimal Properties as a Linear Dichroic Filter for X-ray Polarization Analysis. Angewandte Chemie International Edition 42(26), pp. 2982-2985. (10.1002/anie.200350891)
Meejoo, S., Kariuki, B., Kitchin, S. J., Cheung, E. Y., Albesa-Jove, D. and Harris, K. D. M. 2003. Structural aspects of the beta-polymorph of (E)-4-formylcinnamic acid: Structure determination directly from powder diffraction data and elucidation of structural disorder from solid-state NMR. Helvetica Chimica Acta 86(5), pp. 1467-1477. (10.1002/hlca.200390130)

2002

Harris, K. D. M., Johnston, R. L., Turner, G. W., Tedesco, E., Cheung, E. Y. and Kariuki, B. 2002. Recent advances in the opportunities for solving molecular crystal structures directly from powder diffraction data. Molecular Crystals and Liquid Crystals 389(1), pp. 123-129. (10.1080/713738904)

0

Albesa-Jove, D., Zhigang, P., Harris, K. D. M. and Uekusa, H. . A solid-state dehydration process associated with a significant change in the topology of dihydrogen phosphate chains, established from powder X-ray diffraction. Crystal Growth & Design 8(10), pp. 3641-3645. (10.1021/cg800226e)

Mae ein hymchwil gyfredol yn canolbwyntio ar ddeall priodweddau sylfaenol solidau a datblygu technegau arbrofol newydd a dulliau dadansoddi data ar gyfer ymchwilio i'r priodweddau hyn. Disgrifir tair prif thema ein hymchwil gyfredol isod:

1. Penderfynu Strwythur o Powdwr Data Diffraction pelydr-X

Er mai diffreithiant pelydr-X un-grisial (XRD) yw'r dechneg arbrofol fwyaf pwerus ar gyfer penderfynu ar strwythur deunyddiau crisialog, mae'r gofyniad i baratoi un grisial o faint ac ansawdd digonol yn gosod cyfyngiad ar gwmpas y dechneg hon. Ar gyfer deunyddiau na ellir eu tyfu fel crisialau sengl addas, mae angen yn lle hynny i fynd i'r afael â phenderfyniad strwythur gan ddefnyddio data powdr XRD. Fodd bynnag, mae penderfyniad strwythur gan ddefnyddio'r data diffreithiant un dimensiwn mewn patrwm powdr XRD yn llawer mwy heriol na phenderfyniad strwythur o ddata XRD un grisial. Mae'r heriau'n arbennig o ddifrifol yn achos deunyddiau organig, ac mor ddiweddar â dechrau'r 1990au, nid oedd unrhyw strwythur grisial organig wedi'i bennu'n uniongyrchol o ddata powdr XRD. Ym 1994, gwnaethom gychwyn y strategaeth gofod uniongyrchol ar gyfer datrysiad strwythur o ddata powdr XRD, sy'n goresgyn rhai o'r heriau sy'n gysylltiedig â phenderfynu strwythur deunyddiau organig o ddata powdr XRD. Rydym yn datblygu ein meddalwedd cyfrifiadurol ein hunain ar gyfer datrysiad strwythur gofod uniongyrchol, gan ddefnyddio dull optimeiddio byd-eang yn seiliedig ar strategaeth chwilio algorithm genetig. Rydym yn defnyddio'r dechneg hon i wneud penderfyniad strwythur ar ddeunyddiau a ddewiswyd o ystod eang o feysydd gwyddonol, gan gynnwys deunyddiau biolegol berthnasol (ee asidau amino a pheptidau), fferyllol, pigmentau, a deunyddiau newydd a baratowyd gan brosesau cyflwr solet (ee dulliau mecanocemegol, prosesau dad-solvation ac adweithiau cemegol solet-wladwriaeth) sy'n cynhyrchu samplau powdr polycrystalline yn gynhenid.

Mae ein hymchwil gyfredol yn y maes hwn hefyd yn canolbwyntio ar ddatblygu strategaethau aml-dechneg sy'n ymgorffori gwybodaeth ategol o ddata NMR cyflwr solet a chyfrifiadau DFT cyfnodol o fewn y protocol ar gyfer penderfynu strwythur deunyddiau organig micro-grisialog o ddata powdr XRD, gan alluogi pennu strwythurau cymhlethdod cynyddol. Mae ymchwil ddiweddar hefyd yn ymgorffori data diffreithiant electronau tri dimensiwn (3D-ED) o fewn y protocol aml-dechneg hwn.

2. Astudiaethau NMR yn y fan a'r lle o Brosesau Crisialu

Ar hyn o bryd rydym wrthi'n datblygu ac yn cymhwyso strategaethau NMR cyflwr solet ar gyfer monitro esblygiad amser prosesau crisialu, gyda'r nod o ddeall dilyniant cyfnodau solet (ee polymorffau) sy'n cael eu ffurfio fel swyddogaeth amser yn ystod crisialu. Trwy fanteisio ar wahaniaethau mewn priodweddau ymlacio NMR rhwng gwladwriaethau solid ac ateb, mae'r dull hwn yn caniatáu i'r cyfnod solet crisialedig gael ei arsylwi yn ddetholus. Rydym wedi cymhwyso'r strategaeth hon i ddatgelu bodolaeth dros dro polymorffau meta-sefydlog mewn ystod eang o systemau crisialu. Yn 2014, gwnaethom ddatblygu strategaeth NMR newydd yn y fan a'r lle, o'r enw CLASSIC NMR (NMR Crystallization Hylif Cyfunol a Solid-State In-situ), sy'n caniatáu mesur ar yr un pryd o sbectra NMR hylif-wladwriaeth a sbectra NMR cyflwr solet fel swyddogaeth amser yn ystod prosesau crisialu. Mae'r dechneg hon yn rhoi mewnwelediad i'r newidiadau cyflenwol sy'n digwydd yn y cyfnodau solet a hylif wrth grisialu o ddatrysiad. Mae'r dechneg NMR CLASSIC hefyd wedi'i chymhwyso i sefydlu rôl cyfnodau amorffaidd fel canolradd dros dro mewn llwybrau crisialu.

3. Pelydr-X Birefringence a Dichroism pelydr-X o Ddeunyddiau

Er bod ffenomen birefringence wedi'i hen sefydlu a'i chymhwyso'n eang yn achos golau gweladwy polarized llinol (ee yn y microsgop optegol polareiddio), nid yw'r astudiaeth o birefringence gan ddefnyddio pelydrau X polarized llinol wedi cael ei archwilio bron. Yn 2011, dangosodd ein hastudiaethau cyntaf o birefringence gan ddefnyddio pelydrau-X polariaidd llinol (o ffynhonnell ymbelydredd synchrotron) fod birefringence pelydr-X, o dan amodau arbrofol priodol, yn dibynnu ar gyfeiriadedd mathau penodol o fondiau mewn deunyddiau (ee bondiau C-Br, wrth ddefnyddio pelydrau-X wedi'u tiwnio i egni'r bromin K-edge). Roedd y canlyniadau cynnar hyn yn awgrymu y gellir manteisio ar birefringence pelydr-X i bennu dosbarthiad cyfeiriadol bondiau penodol mewn deunyddiau, gan arwain at ein cymwysiadau o birefringence pelydr-X i sefydlu newidiadau yn gywir yng nghyfeiriadedd bond C-Br sy'n gysylltiedig â thrawsnewidiadau cyfnod trefn anhrefn. Yn 2014, gwnaethom adrodd (Gwyddoniaeth, 2014, 344, 1013-1016) sefydlu arbrofol sy'n galluogi cofnodi data birefringence pelydr-X mewn modd a ddatryswyd yn benodol, gan arwain at dechneg newydd delweddu Birefringence pelydr-X. Mewn sawl ffordd, Delweddu Birefringence pelydr-X yw'r analog pelydr-X o'r microsgop optegol polareiddio. Mae ein hymchwil wedi dangos bod Delweddu Birefringence pelydr-X yn dechneg sensitif ar gyfer delweddu priodweddau cyfeiriadol lleol deunyddiau anisotropig (ee maint, dosbarthiad gofodol a dibyniaeth tymheredd strwythurau parth), gan gynnwys systemau llety-gwesteion solet, crisialau hylif a deunyddiau anffurfiedig mecanyddol. Rydym hefyd yn archwilio agweddau eraill ar ryngweithio pelydrau-X polarized llinol â deunyddiau anisotropig, gan gynnwys ffenomen dichroism llinol pelydr-X.

I gael rhagor o wybodaeth am brosiectau penodol sydd ar gael gyda'r Athro Kenneth Harris, adolygwch adran Deunyddiau ac Ynni ein themâu prosiect ymchwil.

CH5101 Sylfeini Cemeg Gorfforol

CH4304 Mecaneg Cwantwm ac Ystadegol Moleciwlau a Solidau

CH3307 Sbectrosgopeg Uwch a Diffreithiant

CH3410 Cyseiniant magnetig Uwch

Gellir dod o hyd i fanylion modiwlau yn y darganfyddwr cyrsiau.

Gyrfa:
BSc, Prifysgol St Andrews, Yr Alban (1985)
PhD, Prifysgol Caergrawnt, Lloegr (1988, Goruchwyliwr: Syr John Meurig Thomas, FRS)
Darlithydd mewn Cemeg Gorfforol, Prifysgol St Andrews, Yr Alban (1988 – 1993)
Darlithydd mewn Cemeg Gorfforol, Coleg Prifysgol Llundain, Lloegr (1993 – 1995)
Athro Cemeg Strwythurol, Prifysgol Birmingham, Lloegr (1995 – 2003)
Athro Ymchwil Nodedig, Prifysgol Caerdydd, Cymru (2003 – presennol)

Anrhydeddau a Gwobrau:
Aelod o Academia Europaea (2013)
Cymrawd Cymdeithas Ddysgedig Cymru (2011)
Cymrawd Cymdeithas Frenhinol Caeredin (2008)
Medal Tilden (2007/8; Royal Society of Chemistry)
Medal Cemeg Strwythurol (2001; Royal Society of Chemistry)
Medal Corday-Morgan (1999; Royal Society of Chemistry)
Gwobr Philips mewn Crystallography Ffisegol (1997; Cymdeithas Crystallograffig Prydain a'r Sefydliad Ffiseg)
Medal Marlow (1996; Royal Society of Chemistry)
Medal Meldola (1991; Royal Society of Chemistry)

Penodiadau Rhyngwladol:
Athro gwadd, Prifysgol Ymreolaethol Barcelona, Sbaen (1997 a 1999)
Athro Ymweliad, Cyngor Gwyddoniaeth Cenedlaethol Taiwan (1998)
Athro Ymweliad, Tokyo Sefydliad Technoleg, Japan (2000)
Patrick Darlithydd, Prifysgol Talaith Kansas, UDA (2003)
Athro ymweliadol, Prifysgol Bordeaux, Ffrainc (2006/7 a 2008/9)
Athro Gwadd , Prifysgol Tohoku, Sendai, Japan (2008)
Athro gwadd, Prifysgol Kyoto, Japan (2011 a 2014)
Gwyddonydd Ymweliadol, Sefydliad Gwyddoniaeth Weizmann, Israel (2016)
Athro ymweliadol, Prifysgol Shanghaitech, Tsieina (2019)

Goruchwyliaeth gyfredol

Sam Lewis

Debashish Das

Rose Gauttier

Neo Lecointre

Abrar Almetahr

Stefano Elli

Contact Details

HarrisKDM@caerdydd.ac.uk
+44 29208 70133

Novel experimental strategy elucidates complex crystal structure

24 May 2017

Exploiting Powder X-ray Diffraction to Complete the Set of Crystal Structures of the 20 “Common” Amino Acids

13 March 2015

Yr Athro Kenneth Harris

Timau a rolau for Kenneth Harris

Athro Ymchwil Nodedig

Trosolwyg

Cysylltau

Cyhoeddiad

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