Trosolwyg
Formulation, development and application of new strategies and techniques for structure determination from powder X-ray diffraction data.
Chemistry and physics of solid inclusion compounds, focusing on incommensurate structural properties, dynamic properties, chemical properties, crystal growth processes and the development of applications of these materials.
Molecular motion, disorder and phase transitions in crystalline solids, with particular interest in understanding dynamics of hydrogen bonding arrangements using solid state NMR techniques.
Fundamentals of crystallization processes and polymorphism.
Links:
Kenneth Harris' Publication List (pdf)
For more information, click on the 'Research' tab above.
Cyhoeddiad
2025
- 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)
2024
- Wagner, A. et al. 2024. Rationalizing the influence of small-molecule dopants on guanine crystal morphology. Chemistry of Materials 36(18), pp. 8910–8919. (10.1021/acs.chemmater.4c01771)
- Smalley, C. J. H. et al. 2024. Understanding the solid-state structure of riboflavin through a multitechnique approach. Crystal Growth and Design 24(15), pp. 6256-6266. (10.1021/acs.cgd.4c00480)
- Wagner, A. et al. 2024. Structure determination of biogenic crystals directly from 3D electron diffraction data. Crystal Growth and Design 24(3), pp. 899-905. (10.1021/acs.cgd.3c01290)
2023
- Cousin, S. F. et al. 2023. Exploiting solid-state dynamic nuclear polarization NMR spectroscopy to establish the spatial distribution of polymorphic phases in a solid material. Chemical Science 14, pp. 10121-10128. (10.1039/D3SC02063K)
- Al Rahal, O. et al. 2023. Unraveling the Complex Solid-State Phase Transition Behavior of 1-Iodoadamantane, a Material for Which Ostensibly Identical Crystals Undergo Different Transformation Pathways. Crystal Growth and Design 23(5), pp. 3820-3833. (10.1021/acs.cgd.3c00223)
2022
- Dosso, J. et al. 2022. Boron nitride-doped polyphenylenic organogels. Chemistry of Materials 34(23), pp. 10670-10680. (10.1021/acs.chemmater.2c01766)
- Harris, K. D. M. 2022. NMR crystallography as a vital tool in assisting crystal structure determination from powder XRD data. Crystals 12(9), article number: 1277. (10.3390/cryst12091277)
- Smalley, C. et al. 2022. A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of L-tyrosine. Chemical Science 13(18), pp. 5277-5288. (10.1039/D1SC06467C)
- Harris, K. D. M. 2022. Circumventing a challenging aspect of crystal structure determination from powder diffraction data. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 78(2), pp. 96-99. (10.1107/S2052520622003717)
- Pinsk, N. et al. 2022. Biogenic guanine crystals are solid solutions of guanine and other purine metabolites. Journal of the American Chemical Society 144(11), pp. 5180-5189. (10.1021/jacs.2c00724)
- Smalley, C. J. H., Logsdail, A. J., Hughes, C. E., Iuga, D., Young, M. T. and Harris, K. D. M. 2022. Solid-state structural properties of alloxazine determined from powder XRD data in conjunction with DFT-D calculations and solid-state NMR spectroscopy: unraveling the tautomeric identity and pathways for tautomeric interconversion. Crystal Growth and Design 22(1), pp. 524-534. (10.1021/acs.cgd.1c01114)
2021
- Di Santo, G. et al. 2021. Orbital mapping of semiconducting perylenes on Cu(111). Journal of Physical Chemistry C 125(44), pp. 24477-24486. (10.1021/acs.jpcc.1c05575)
- Juramy, M. et al. 2021. Monitoring crystallization processes in confined porous materials by dynamic nuclear polarization solid-state nuclear magnetic resonance. Journal of the American Chemical Society 143(16), pp. 6095-6103. (10.1021/jacs.0c12982)
- Al Rahal, O., Williams, P. A., Hughes, C. E., Kariuki, B. M. and Harris, K. D. M. 2021. Structure determination of multicomponent crystalline phases of (S)-Ibuprofen and l-Proline from powder x-ray diffraction data, augmented by complementary experimental and computational techniques. Crystal Growth and Design 21(4), pp. 2498-2507. (10.1021/acs.cgd.1c00160)
- Zhang, Q. et al. 2021. Andersson‐Magnéli phases TinO2n‐1: recent progress inspired by Swedish scientists. Zeitschrift für anorganische und allgemeine Chemie 647(2-3), pp. 126-133. (10.1002/zaac.202000408)
- Jones, C. L., Hughes, C. E., Yeung, H. H., Paul, A., Harris, K. D. M. and Easun, T. L. 2021. Exploiting in-situ NMR to monitor the formation of a metal-organic framework. Chemical Science 12(4), pp. 1486-1494. (10.1039/D0SC04892E)
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)
Articles
- 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)
- Wagner, A. et al. 2024. Rationalizing the influence of small-molecule dopants on guanine crystal morphology. Chemistry of Materials 36(18), pp. 8910–8919. (10.1021/acs.chemmater.4c01771)
- Smalley, C. J. H. et al. 2024. Understanding the solid-state structure of riboflavin through a multitechnique approach. Crystal Growth and Design 24(15), pp. 6256-6266. (10.1021/acs.cgd.4c00480)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
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- 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)
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- 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)
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- 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)
- 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)
- 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)
- 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)
- 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)
- 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
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
Book sections
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
Books
- Thomas, J. M. Harris, K. ed. 2017. The selected papers of Sir John Meurig Thomas. World Scientific Publishing Europe Ltd. (10.1142/q0055)
- 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)
Conferences
- 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.
- 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.
- 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, 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.
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- Hanfodion prosesau crisialu a pholymorffiaeth.
Mae gweithgareddau ymchwil y grŵp o Athro Harris yn canolbwyntio ar ddau brif gyfeiriad ym maes cyffredinol Cemeg Ffisegol Solidau.
Yn gyntaf, mae gennym raglen ymchwil egnïol sy'n canolbwyntio ar lunio, datblygu a chymhwyso technegau a strategaethau newydd ar gyfer gwneud penderfyniad strwythur grisial yn uniongyrchol o ddata diffreithiant pelydr-X powdr, gyda phwyslais arbennig ar oresgyn yr heriau penodol a wynebir ar gyfer deunyddiau moleciwlaidd organig. Mae ein hymchwil yn y maes hwn yn canolbwyntio ar hyrwyddo hanfodion y strategaeth gofod uniongyrchol ar gyfer datrys strwythur, sydd ar hyn o bryd yn seiliedig ar ddefnyddio technegau chwilio algorithm genetig. Yn ogystal â datblygiadau cyfrifiadurol sylfaenol yn y maes hwn, rydym hefyd yn defnyddio ein technegau newydd i fynd i'r afael â phroblemau strwythurol mewn ystod o feysydd gwyddorau cyflwr a deunyddiau solet, gan gynnwys fferyllol, pigmentau, solidau crisialog adweithiol, deunyddiau electroluminescent, a deunyddiau o ddiddordeb mewn bioleg strwythurol.
Yn ail, rydym ar hyn o bryd yn cymryd rhan mewn sawl prosiect ymchwil sy'n canolbwyntio ar ddeall priodweddau strwythurol, deinamig a chemegol sylfaenol solidau moleciwlaidd, a'r rhyng-berthynas rhwng yr eiddo hyn, yn enwedig trwy astudiaethau sydd â'r nod o ddatrys natur gymhleth cyfansoddion cynhwysiant solet. Roedd ymchwil gynnar gan y grŵp yn y maes hwn yn canolbwyntio ar ddeall ystod o agweddau strwythurol a deinamig ar gyfansoddion cynhwysiant un dimensiwn, wedi'u nodweddu gan gyfansoddion cynhwysiant wrea. Wrth barhau i ddatblygu'r agweddau hyn, mae ymchwil ddiweddar wedi canolbwyntio'n gynyddol ar fanteisio ar ein dealltwriaeth sylfaenol o'r deunyddiau hyn er mwyn archwilio priodweddau o natur fwy cymhwysol, gan gynnwys prosesau twf crisial, prosesau trafnidiaeth, dichroism pelydr-X, a datblygu strategaethau ar gyfer penderfynu arbrofol uniongyrchol egni rhyngweithio rhyngfoleciwlaidd. Mae pynciau eraill o ddiddordeb gweithredol yn cynnwys dynameg trefniadau bondio hydrogen mewn solidau, cwasililau moleciwlaidd, a hanfodion prosesau polymorffiaeth a chrisialeiddio mewn solidau organig.
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.
Bywgraffiad
Career:
BSc, University of St Andrews (1985)
PhD, University of Cambridge (1988, Supervisor: Sir John Meurig Thomas, FRS)
Lecturer in Physical Chemistry, University of St Andrews (1988 $acirc; ' 1993)
Lecturer in Physical Chemistry, University College London (1993 $acirc; ' 1995)
Professor of Structural Chemistry, University of Birmingham (1995 $acirc; ' 2003)
Distinguished Research Professor, Cardiff University (2003 $acirc; present)
Awards and Honours:
Meldola Medal (1991; Royal Society of Chemistry)
Marlow Medal (1996; Royal Society of Chemistry)
Philips Prize in Physical Crystallography (1997; British Crystallographic Association and Institute of Physics)
Corday-Morgan Medal (1999; Royal Society of Chemistry)
Structural Chemistry Medal (2001; Royal Society of Chemistry)
Tilden Medal (2007/8; Royal Society of Chemistry)
Fellow of the Royal Society of Edinburgh (2008)
Fellow of the Learned Society of Wales (2011)
Member of Academia Europaea (2013)
Other Appointments:
Nuffield Foundation Science Research Fellow (1995/6)
Visiting Professor, Universitat Autonoma de Barcelona, Spain (1997 and 1999)
Visiting Professor, National Science Council of Taiwan (1998)
Visiting Professor, Tokyo Institute of Technology, Japan (2000)
Patrick Lecturer, Kansas State University, USA (2003)
Visiting Professor, University of Bordeaux, France (2006/7 and 2008/9)
Visiting Professor, Tohoku University, Sendai, Japan (2008)
Visiting Professor, Kyoto University, Japan (2011)
Anrhydeddau a dyfarniadau
Meldola Medal (1991; Royal Society of Chemistry)
Marlow Medal (1996; Royal Society of Chemistry)
Philips Prize in Physical Crystallography (1997; British Crystallographic Association and Institute of Physics)
Corday-Morgan Medal (1999; Royal Society of Chemistry)
Structural Chemistry Medal (2001; Royal Society of Chemistry)
Tilden Medal (2007/8; Royal Society of Chemistry)
Fellow of the Royal Society of Edinburgh (2008)
Fellow of the Learned Society of Wales (2011)
Member of Academia Europaea (2013)
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Sam Lewis

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