Browse by Current Cardiff authors

Hughes, Colan E., Walkley, Brant, Gardner, Laura J., Walling, Samuel A., Bernal, Susan A., Iuga, Dinu, Provis, John L. and Harris, Kenneth D.M. 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. 1-6. 10.1016/j.ssnmr.2019.01.003

Vioglio, Paolo Cerreia, Thureau, Pierre, Juramy, Marie, Ziarelli, Fabio, Viel, Stéphane, Williams, P. Andrew, Hughes, Colan E., Harris, Kenneth D. M. and Mollica, Giulia 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 Item availability restricted.

Zhou, Yating, Patterson, Rhian, Williams, P. Andrew, Kariuki, Benson M., Hughes, Colan E., Samanta, Ranita, Devarapalli, Ramesh, Reddy, C. Malla, Apperley, David C. and Harris, Kenneth D. M. 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 Item availability restricted.

Zhou, Yating, Patterson, Rhian, Palmer, Benjamin, Edwards-Gau, Gregory R, Kariuki, Benson, Nambalan Sivaraman, Saleesh Kumar, Bruce, Duncan W, Dolbnya, Igor P., Collins, Stephen P, Malandain, Andrew and Harris, Kenneth D M 2019. Spatially resolved mapping of phase transitions in liquid-crystalline materials by X-ray birefringence imaging. Chemical Science 10 (10) , pp. 3005-3011. 10.1039/C8SC05285A

Hughes, Colan E, Williams, Andrew, Kariuki, Benson M and Harris, Kenneth David Maclean 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 Item availability restricted.

Khoj, Manal A., Hughes, Colan E., Harris, Kenneth D. M. and Kariuki, Benson 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. 10.1107/S2053229618009269

Couzi, Michel, Guillaume, François and Harris, Kenneth D. M. 2018. A phenomenological model for structural phase transitions in incommensurate alkane/urea inclusion compounds. Royal Society Open Science 5 (6) , 180058. 10.1098/rsos.180058

Cerreia Vioglio, Paolo, Mollica, Giulia, Juramy, Marie, Hughes, Colan, Williams, Andrew, Ziarelli, Fabio, Viel, Stéphane, Thureau, Pierre and Harris, Kenneth David Maclean 2018. New 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, Colan Evan, Boughdiri, Ines, Bouakkaz, Clement, Williams, Philip Andrew and Harris, Kenneth David Maclean 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, Keisuke, Iuga, Dinu, Watts, Abigail E., Hughes, Colan E., Harris, Kenneth D.M. and Brown, Steven 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, Miri, Dudenko, Dmytro V, Hughes, Colan, Williams, Philip, Sturniolo, Simone, Franks, W. Trent, Pickard, Chris J., Yates, Jonathan R., Harris, Kenneth and Brown, Steven P. 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, John Meurig Harris, Kenneth, ed. 2017. The selected papers of Sir John Meurig Thomas. World Scientific Publishing Europe Ltd.

Arora, Mallika, Pineda, Sergio, Williams, Philip, Harris, Kenneth and Kariuki, Benson 2017. Polymorphic adaptation. Presented at: 17th International Conference, CAAD Futures 2017, Istanbul, 12-14 July 2017. Published in: Çağdaş, Gülen, Özkar, Mine, Gül, Leman F. and Gürer, Ethem eds. Future Trajectories of Computation in Design. Communications in Computer and Information Science , vol. 724. Springer, pp. 474-491.

Hughes, Colan Evan, Reddy, Manjunatha, Masiero, Stefano, Brown, Steven P., Williams, Philip Andrew and Harris, Kenneth David Maclean 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, Manal A, Hughes, Colan Evan, Harris, Kenneth David Maclean and Kariuki, Benson 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, Kenneth D.M., Hughes, Colan, Williams, Philip Andrew and Edwards-Gau, Gregory 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, Vasileios G., Kariuki, Benson and Harris, Kenneth David Maclean 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

Couzi, Michel, Guillaume, François, Harris, Kenneth David Maclean, Palmer, Benjamin A., Christensen, Kirsten and Collins, Stephen P. 2017. The true structural periodicities and superspace group descriptions of the prototypical incommensurate composite materials: Alkane/urea inclusion compounds. Europhysics Letters 116 (5) , 56001. 10.1209/0295-5075/116/56001

Harris, Kenneth David Maclean 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

Palmer, Benjamin A., Collins, Stephen P., Hulliger, Juerg, Hughes, Colan Evan and Harris, Kenneth David Mclean 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, Colan Evan and Harris, Kenneth David Maclean 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, Sergio, Arora, Mallika, Williams, Philip Andrew, Kariuki, Benson and Harris, Kenneth David MacLean 2016. The Grammar of crystallographic expression. Presented at: Acadia 2016, Ann Arbor, Michigan, USA, 27-29 October 2016. Acadia 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, Kenneth David Maclean 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, Philip Andrew, Hughes, Colan Evan, Martin, Jean, Courvoisier, Emilie, Buanz, Asma B. M., Gaisford, Simon and Harris, Kenneth David Maclean 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, Abigail E., Maruyoshi, K, Hughes, Colan Evan, Brown, S and Harris, Kenneth David Maclean 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, John Meurig and Harris, Kenneth David Maclean 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

Sutter, John P., Dolbnya, Igor P., Collins, Stephen P., Harris, Kenneth David Maclean, Edwards-Gau, Gregory R., Kariuki, Benson and Palmer, Benjamin 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 2015. Proceedings of the 12th Annual Conference on Synchrotron Radiation Instrumentation - SRI2015. American Institute of Physics, 050009. 10.1063/1.4952929

Williams, Eleri, Brousseau, Emmanuel, Lavery, Nick, Mehraban, Shahin, Keast, Victoria, Hughes, Colan and Harris, Kenneth 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.

Harris, Kenneth D.M. and Williams, Philip 2015. Structure determination of organic molecular solids from powder x-ray diffraction data: current opportunities and state of the art. Advances in Organic Crystal Chemistry, Japan: Springer, pp. 141-166. (10.1007/978-4-431-55555-1_8)

Zhou, Yating, Guo, Fang, Hughes, Colan Evan, Browne, Duncan L., Peskett, Thomas R. and Harris, Kenneth David Maclean 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, John P., Dolbnya, Igor P., Collins, Stephen P., Harris, Kenneth David Maclean, Edwards-Gau, Gregory R. and Palmer, Benjamin 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) , 164902. 10.1063/1.4918925

Williams, P. Andrew, Hughes, Colan Evan and Harris, Kenneth David Maclean 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, Kilingaru I., Yan, Yuncheng, Hughes, Colan Evan, Apperley, David C., Harris, Kenneth David Maclean and Sanjayan, Gangadhar 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, Kenneth David Maclean, Hughes, Colan Evan and Williams, P. Andrew 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, Benjamin A., Edwards-Gau, Gregory, Kariuki, Benson, Harris, Kenneth David Mclean, Dolbnya, Igor P., Collins, Stephen P. and Sutter, John 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, Colan Evan, Williams, Andrew, Keast, Victoria, Charalampopoulos, Vasileios, Edwards-Gau, Gregory R. and Harris, Kenneth David Maclean 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, Kenneth D. M., Hughes, Colan and Williams, Philip Andrew 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

Hughes, Colan Evan, Williams, Philip Andrew and Harris, Kenneth David Maclean 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, Sekai, Kuyama, Kazunori, Mori, Yuko, Manoj, Kochunnoonny, Gonnade, Rajesh G., Suzuki, Katsuaki, Hughes, Colan Evan, Williams, Philip Andrew, Harris, Kenneth David Maclean, Veesler, Stéphane, Takahashi, Hiroki, Tsue, Hirohito and Tamura, Rui 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, Benjamin A., Edwards-Gau, Gregory R., Kariuki, Benson, Harris, Kenneth David Maclean, Dolbnya, I. P. and Collins, S. P. 2014. X-ray birefringence imaging. Science 344 (6187) , pp. 1013-1016. 10.1126/science.1253537

Harris, Kenneth David Maclean and Williams, Philip Andrew 2014. Powder diffraction. In: Bruce, Duncan W., O'Hare, Dermot and Walton, Richard I. eds. Structure from Diffraction Methods, Wiley-Blackwell, Ch.1. (10.1002/9781118695708.ch1)

Palmer, Benjamin A., Le Comte, Annaïg, Harris, Kenneth David Maclean and Guillaume, François 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.-Y., Harris, Kenneth David Maclean 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) , 20130092. 10.1098/rspa.2013.0092

Sharples, Katherine Mary, Carter, Emma, Hughes, Colan Evan, Harris, Kenneth David Maclean, Platts, James Alexis and Murphy, Damien Martin 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, Dmytro, Williams, Philip Andrew, Hughes, Colan Evan, Antzutkin, Oleg N., Velaga, Sitaram P., Brown, Steven P. and Harris, Kenneth David Maclean 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, Philip Andrew, Hughes, Colan Evan, Buanz, Asma B. M., Gaisford, Simon and Harris, Kenneth David Maclean 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, Kenneth David Maclean 2013. Mechanochemical synthesis: How grinding evolves. Nature Chemistry 5 (1) , pp. 12-14. 10.1038/nchem.1539

Yan, Yuncheng, Hughes, Colan Evan, Kariuki, Benson and Harris, Kenneth David Maclean 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., Dolbnya, I., Palmer, B. A., Edwards-Gau, Gregory R., Morte-Ródenas, Anabel, Kariuki, Benson, Lim, G. Keat, Harris, Kenneth David Maclean and Joly, Y. 2013. X-ray birefringence in highly anisotropic materials. Journal of Physics. Conference Series 425 (13) , 132015. 10.1088/1742-6596/425/13/132015

Khoj, Manal A., Hughes, Colan Evan, Harris, Kenneth David Maclean and Kariuki, Benson 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, Dmytro, Yates, Jonathan R., Harris, Kenneth David Maclean and Brown, Steven 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, Javier, Meazza, Lorenzo, Lim, Gin Keat, Terraneo, Giancarlo, Pilati, Tullio, Harris, Kenneth David Maclean, Metrangolo, Pierangelo and Resnati, Giuseppe 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, Philip Andrew, Hughes, Colan Evan and Harris, Kenneth David Maclean 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, Colan Evan, Williams, Philip Andrew, Peskett, Thomas Roper and Harris, Kenneth David Maclean 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, Benjamin A., Edwards-Gau, Gregory R., Morte Rodenas, Anabel, Kariuki, Benson, Lim, Gin Keat, Harris, Kenneth David Maclean, Dolbnya, Igor P. and Collins, Stephen P. 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, Xiaohe, Lim, Gin Keat, Harris, Kenneth David Maclean, Apperley, David C., Horton, Peter N., Hursthouse, Michael B. and James, Stuart 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, James Alexis, Maarof, Hasmerya, Harris, Kenneth David Maclean, Lim, Gin Keat and Willock, David James 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, Ll., Estop, E., Molins, E., Harris, Kenneth David Maclean and Xu, Mingcan 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, Stuart L., Adams, Christopher J., Bolm, Carsten, Braga, Dario, Collier, Paul, Friscic, Tomislav, Grepioni, Fabrizia, Harris, Kenneth David Maclean, Hyett, Geoff, Jones, William, Krebs, Anke, Mack, James, Maini, Lucia, Orpen, A. Guy, Parkin, Ivan P., Shearouse, William C., Steed, Jonathan W. and Waddell, Daniel C. 2012. Mechanochemistry: opportunities for new and cleaner synthesis. Chemical Society Reviews 41 (1) , pp. 413-447. 10.1039/c1cs15171a

Palmer, Benjamin A., Kariuki, Benson, Morte-Ródenas, Anabel and Harris, Kenneth Kenneth David Maclean 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, Emilie, Williams, Philip Andrew, Lim, Gin Keat, Hughes, Colan Evan and Harris, Kenneth David Maclean 2012. The crystal structure of l-arginine. Chemical Communications 48 (22) , pp. 2761-2763. 10.1039/c2cc17203h

Harris, Kenneth David Maclean, Palmer, Benjamin A. and Edwards-Gau, Gregory R. 2012. Reactions in solid-state inclusion compounds. In: Gale, Philip A. and Steed, Jonathan W. eds. Supramolecular Chemistry: From Molecules to Nanomaterials, Vol. 4. Oxford: Wiley, pp. 1589-1612. (10.1002/9780470661345.smc164)

Harris, Kenneth David Maclean 2012. Powder diffraction crystallography of molecular solids. In: Rissanen, Kari ed. Advanced x-ray crystallography, Topics in Current Chemistry, vol. 315. Berlin: Springer, pp. 133-177. (10.1007/128_2011_251)

Williams, Philip Andrew, Hughes, Colan Evan, Lim, Gin Keat, Kariuki, Benson and Harris, Kenneth David Maclean 2012. Discovery of a New System Exhibiting Abundant Polymorphism: m-Aminobenzoic Acid. Crystal Growth & Design 12 (6) , pp. 3104-3113. 10.1021/cg3003178

Cheung, Eugene Y., Fujii, Kotaro, Guo, Fang, Harris, Kenneth David Maclean, Hasebe, Sayoko and Kuroda, Reiko 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, Abil E., Mann, Sam E., Iuga, Dinu, Hughes, Colan Evan and Harris, Kenneth David Maclean 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, Andrew J., Palucha, Sebastian, Batsanov, Andrei S., Harris, Kenneth David Maclean, Hodgkinson, Paul and Wilson, Mark 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

Prohens, Rafel, Portell, Anna, Puigjaner, Cristina, Tomas, Salvador, Fujii, Kotaro, Harris, Kenneth David Maclean, Alcobe, Xavier, Font-Bardia, Merce and Barbas, Rafael 2011. Cooperativity in Solid-State Squaramides. Crystal Growth and Design 11 (9) , pp. 3725-3730. 10.1021/cg200772e

Fujii, Kotaro, Young, Mark Thomas and Harris, Kenneth David Maclean 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

Aliev, Abil E., Mann, Sam E., Rahman, Aisha S., McMillan, Paul F., Corà, Furio, Iuga, Dinu, Hughes, Colan Evan and Harris, Kenneth David Maclean 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, Benjamin A., Morte-Ródenas, Anabel, Kariuki, Benson, Harris, Kenneth David Maclean and Collins, Stephen P. 2011. X-ray birefringence from a model anisotropic crystal. Journal of Physical Chemistry Letters 2 (18) , pp. 2346-2351. 10.1021/jz201026z

Lim, Gin Keat, Fujii, Kotaro, Harris, Kenneth David Mclean and Apperley, David 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

Palmer, Benjamin Alexander, Kariuki, Benson, Muppidi, Vamsee Krishna, Hughes, Colan Evan and Harris, Kenneth David Maclean 2011. An incommensurate thiourea inclusion compound. Chemical Communications- Royal Society of Chemistry 47 (13) , pp. 3760-3762. 10.1039/C0CC05477A

Marti-Rujas, Javier, Kariuki, Benson, Hughes, Colan Evan, Morte-Ródenas, Anabel, Guo, Fang, Glavcheva-Laleva, Zornitza, Tastemur, Kemal, Ooi, Liling, Yeo, Lily and Harris, Kenneth David Maclean 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

Marti-Rujas, Javier, Morte-Ródenas, Anabel, Guo, Fang, Thomas, Nigel, Fujii, Kotaro, Kariuki, Benson and Harris, Kenneth David Maclean 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, Bader, Hashem, Mohammed, Harris, Kenneth David Maclean, Msayib, Kadhum, Xu, Mingcan, Budd, Peter M., Chaukura, Nhamo, Book, David, Tedds, Steven, Walton, Allan and McKeown, Neil B. 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, Kotaro, Uekusa, Hidehiro, Itoda, Naoko, Hasegawa, Gen, Yonemochi, Etsuo, Terada, Katsuhide, Pan, Zhigang and Harris, Kenneth David Maclean 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, Kotaro, Ashida, Yasunari, Uekusa, Hidehero, Guo, Fang and Harris, Kenneth David Maclean 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, Colan Evan and Harris, Kenneth David Maclean 2010. Direct observation of a transient polymorph during crystallization. Chemical Communications- Royal Society of Chemistry 46 (27) , pp. 4982-4984. 10.1039/C0CC01007C

Palmer, Benjamin A., Harris, Kenneth David Maclean and Guillaume, François 2010. A strategy for retrospectively mapping the growth history of a crystal. Angewandte Chemie 49 (30) , pp. 5096-5100. 10.1002/anie.201000952

Fujii, Kotaro, Garay, Ana Lazuen, Hill, Janeen, Sbircea, Elena, Pan, Zhigang, Xu, Mingcan, Apperley, David C., James, Stuart L. and Harris, Kenneth David Maclean 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

Lim, Gin Keat, Zhou, Zhongfu, Fujii, Kotaro, Calcagno, Patriza, Tedesco, Emilio, Kitchin, Simon J., Kariuki, Benson, Philp, Douglas and Harris, Kenneth David Maclean 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

Harris, Kenneth David Maclean and Thomas, John Meurig 2009. Selected thoughts on chiral crystals, chiral surfaces, and asymmetric heterogeneous catalysis. Chemcatchem 1 (2) , pp. 223-231. 10.1002/cctc.200900181

Zhou, Zhongfu and Harris, Kenneth David Maclean 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., Ashida, Y., Uekusa, H., Hirano, S., Toyota, S., Toda, F., Pan, Z. and Harris, Kenneth David Maclean 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, Kenneth David Maclean 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, Kenneth David Maclean 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, Benson, Cameron, J. R. A., Roberts, M. A. and Harris, Kenneth David Maclean 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, Kenneth David Maclean 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, Kadhum, Book, David, Budd, Peter M., Chaukura, Nhamo, Harris, Kenneth David Maclean, Helliwell, Madeleine, Tedds, Steven, Walton, Allan, Warren, John E., Xu, Mingcan and McKeown, Neil B. 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, Kenneth David Maclean and Johnston, R. L. 2009. Genetic algorithms: A universal tool for solving computational tasks in Materials Science Preface. Computational Materials Science 45 (1) , IX-X. 10.1016/j.commatsci.2008.07.008

Xu, Mingcan, Harris, Kenneth David Maclean and Thomas, John Meurig 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, Mingcan., Harris, Kenneth David MacLean and Thomas, John Meurig 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, Colan Evan and Harris, Kenneth David MacLean 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, Shanshan, Harris, Kenneth David Maclean, Lopez-Capel, E., Manning, D. A. C. and Rickard, David Terence 2009. "Amorphous Nickel Sulfide" Is Hydrated Nanocrystalline NiS with a Core-Shell Structure. Inorganic Chemistry 48 (24) , pp. 11486-11488. 10.1021/ic901512z

Harris, Kenneth David Maclean, Xu, Mingcan and Thomas, John Meurig 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, Massimo and Harris, Kenneth David Maclean 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, Neil B., Ghanem, Bader S., Harris, Kenneth David Maclean, Xu, Mingcan, Budd, Peter M., Book, David, Tedds, Steven and Walton, Allan 2009. Tailoring the microporosity of triptycene-based network polymers. Abstracts of Papers of the American Chemical Society 238

Harris, Kenneth David Maclean and Xu, Mingcan 2009. Combined analysis of NMR and powder diffraction data. In: Harris, Robin K., Wasylishen, Roderick E. and Duer, Melinda J. eds. NMR Crystallography, EMR Books, Oxford: Wiley-Blackwell, pp. 275-287.

Harris, Kenneth David Maclean and Xu, Mingcan 2009. Crystal structure determination by the combined analysis of NMR and powder diffraction data. In: Harris, Robin K. and Wasylishen, Roderick E. eds. Encyclopedia of magnetic resonance, Chichester: John Wiley & Sons, (10.1002/9780470034590.emrstm1004)

Copley, R. C. B., Barnett, S. A., Karamertzanis, P. G., Harris, Kenneth David Maclean, Kariuki, Benson, Xu, Mingcan, Nickels, E. A., Lancaster, R. W. and Price, S. L. 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

Desmedt, A., Kitchin, S. J., Harris, Kenneth David Maclean, Guillaume, F., Tykwinski, R. R., Xu, Mingcam 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, Kenneth David Maclean, 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, Fang, Marti-Rujas, J., Pan, Z., Hughes, C. E. and Harris, Kenneth David Maclean 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, Colan Evan, Catlow, C. R. A. and Harris, Kenneth David Maclean 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, Colan Evan and Harris, Kenneth David Maclean 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, Kenneth David Maclean 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, Mingcan and Harris, Kenneth David MacLean 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, Mingcan, Harris, Kenneth David MacLean and Thomas, John Meurig 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, Zhongfu and Harris, Kenneth David Maclean 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, Zhongfu and Harris, Kenneth David Maclean 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, Zhongfu and Harris, Kenneth David Maclean 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, Kenneth David Maclean and Edwards, Peter. P., eds. 2008. Turning points in solid-state, materials and surface science. Cambridge: Royal Society of Chemistry. 10.1039/9781847558183

Harris, Kenneth David Maclean 2008. Aperiodicity in organic materials. In: Harris, Kenneth David Maclean and Edwards, Peter P. eds. Turning points in solid-state, materials and surface science, Cambridge: Royal Society of Chemistry, pp. 302-333. (10.1039/9781847558183-00302)

Cote, M., Hughes, C. E., Austin, T. K., Rogueda, P. G. A., Pan, Z. G., Harris, Kenneth David Maclean and Griffiths, Peter Charles 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

Marti-Rujas, Javier, Desmedt, Arnaud, Harris, Kenneth David Maclean and Guillaume, François 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, Andrew John, Cheung, Eugene Y. and Harris, Kenneth David Maclean 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, Zhongfu, Siegler, Veronique, Cheung, Eugene, Habershon, Scott, Harris, Kenneth David Maclean and Johnston, Roy 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, Raphael, Desmedt, Arnaud and Harris, Kenneth David Maclean 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, Eugene Y., David, Sarah E., Harris, Kenneth David Maclean, Conway, Barbara R. and Timmins, Peter 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, Nina, Hudson, Bruce S., Pan, Zhigang and Harris, Kenneth David Maclean 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, Kenneth David Maclean 2007. Fundamental and applied aspects of urea and thiourea inclusion compounds. Supramolecular Chemistry 19 (1-2) , pp. 47-53. 10.1080/10610270600977706

Harris, Kenneth David Maclean 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, Colan Evan, Hamad, Said, Harris, Kenneth David Maclean, Catlow, C. Richard A. and Griffiths, Peter Charles 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, Mingcan and Harris, Kenneth David Maclean 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, Mingcan, Harris, Kenneth David Maclean, Thomas, John Meurig and Vaughan, David 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

Ghanem, Bader S., Msayib, Kadhum, McKeown, Neil B., Harris, Kenneth David Maclean, Pan, Zhigang, Budd, Peter M., Butler, Anna, Selbie, James, Book, David and Walton, Allan 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, Zhongfu and Harris, Kenneth David Maclean 2006. Design of a molecular quasicrystal. ChemPhysChem 7 (8) , pp. 1649-1653. 10.1002/cphc.200600278

Ahn, Shinbyoung, Guo, Fang, Kariuki, Benson and Harris, Kenneth David Maclean 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

Pan, Zhigang, Xu, Mingcan, Cheung, Eugene Y., Harris, Kenneth David Maclean, Constable, Edwin C. and Housecroft, Catherine 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

Marti-Rujas, Javier, Harris, Kenneth David Maclean, Desmedt, Arnaud and Guillaume, François 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

Kitchin, Simon J., Xu, Mingcan, Serrano-Gonzalez, Heliodoro, Coates, Laura J., Ahmed, S. Zaka, Glidewell, Christopher and Harris, Kenneth David Maclean 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, Fang, Casadesus, Meritxell, Cheung, Eugene, Coogan, Michael Peter and Harris, Kenneth David Maclean 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, Robert, Thomas, John Meurig, Xu, Mingcan, Harris, Kenneth David Maclean, Greenhill-Hooper, Michael and Quill, Kieran 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, Eugene Y. and Harris, Kenneth David Maclean 2006. Molecular crystal structures from powder X-ray diffraction techniques. Zeitschrift für Kristallographie Supplements 23 , pp. 15-20.

Pan, Zhigang, Xu, Mingcan, Cheung, Eugene Y., Platts, James Alexis, Harris, Kenneth David Maclean, Constable, Edwin C. and Housecroft, Catherine 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, Fang, Cheung, Eugene Y., Harris, Kenneth David Maclean 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, Kenneth David Maclean, 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

Martí-Rujas, Javier, Harris, Kenneth David Maclean, Desmedt, Arnaud and Guillaume, François 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

Yue, Weimin, Nakano, Kazunori, Bishop, Roger, Craig, Donald C., Harris, Kenneth David Maclean and Scudder, Marcia L. 2006. Alternative hydrogen bonding modes employed by a helical tubuland diol host molecule. CrystEngComm 8 (3) , pp. 250-256. 10.1039/b600651e

Cheung, Eugene, Harris, Kenneth David Maclean, Kang, Ting, Scheffer, John 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, Abil E., Harris, Kenneth David Maclean and Champkin, Philip 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, Simon J., Tutoveanu, Gianina, Steele, Matthew R., Porter, Elaine L. and Harris, Kenneth David Maclean 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, Zhigang, Cheung, Eugene Y., Harris, Kenneth David Maclean, Constable, Edwin C. and Housecroft, Catherine 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, Kenneth David Maclean and Thomas, John Meurig 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, Sang-Ok, Kariuki, Benson and Harris, Kenneth David Maclean 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, Shinbyoung, PrakashaReddy, J., Kariuki, Benson, Chatterjee, Swati, Ranganathan, Anupama, Pedireddi, V. R., Rao, C. N. R. and Harris, Kenneth David Maclean 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, Zhigang, Cheung, Eugene Y., Harris, Kenneth David Maclean, Constable, Edwin C. and Housecroft, Catherine 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, Mingcan and Harris, Kenneth David Maclean 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, Fang and Harris, Kenneth David Maclean 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, Javier, Desmedt, Arnaud, Harris, Kenneth David Maclean and Guillaume, Francois 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, David, Kariuki, Benson, Kitchin, Simon J., Grice, Leanne, Cheung, Eugene Y. and Harris, Kenneth David Maclean 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, Solhe F., Nakano, Kazunori, Bishop, Roger, Craig, Donald B., Harris, Kenneth David Maclean and Scudder, Marcia L. 2004. Co-crystalline hydrogen bonded solids based on the alcohol-carboxylic acid-alcohol supramolecular motif. Crystengcomm 6 , pp. 5-10. 10.1039/B313956E

Harris, Kenneth David Maclean and Cheung, Eugene 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

Yeo, Lily and Harris, Kenneth David Maclean 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, Scott, Cheung, Eugene Y., Harris, Kenneth David Maclean and Johnston, Roy 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, Kenneth David Maclean, Habershon, Scott, Cheung, Eugene Y. and Johnston, Roy 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., Rai, S., Maughan, W. N., Kremer, L., Kariuki, Benson, Harris, Kenneth David Maclean, Wagner, T., Besra, G. S. and Futterer, K. 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, Elizabeth J., Harris, Kenneth David Maclean, Kariuki, Benson, Kitchin, Simon J., Tykwinski, Rik R., Swainson, Ian P. and Dunitz, Jack 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, Benson and Harris, Kenneth David Maclean 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, Mao-Hsun, Kariuki, Benson, Harris, Kenneth David Maclean, Collins, Steven P. and Laundy, David 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, Benson, Kitchin, S. J., Cheung, E. Y., Albesa-Jove, D. and Harris, Kenneth David Maclean 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, Kenneth David Maclean, Johnston, R. L., Turner, G. W., Tedesco, E., Cheung, E. Y. and Kariuki, Benson 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, Pan, Harris, Kenneth David Maclean 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