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Sayle, D.C. and Sayle, T.X.T. and Ngoepe, P. E. (2016) ‘Breathing-Crystals’ The Origin of Electrochemical Activity of Mesoporous Li-MnO2. Journal of Materials Chemistry A, 4 . pp. 6456-6464. ISSN 2050-7488. E-ISSN 2050-7496. (doi:https://doi.org/10.1039/C6TA01832G) (Full text available)

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Chadwick, Alan V. and Düvel, A. and Heitjans, P. and Pickup, D.M. and Ramos, Silvia and Sayle, D.C. and Sayle, T.X.T. (2015) X-Ray Absorption Spectroscopy and Computer Modelling Study of Nanocrystalline Binary Alkaline Earth Fluorides. IOP Conference Series: Materials Science and Engineering, 80 . 012005. ISSN 1757-899X. (doi:https://doi.org/10.1088/1757-899X/80/1/012005) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Sayle, T.X.T. and Sayle, L.W.L. (2015) Liquid crystal seed nucleates liquid–solid phase change in ceria nanoparticles. Liquid crystal seed nucleates liquid–solid phase change in ceria nanoparticles, . pp. 4441-4447. ISSN 1463-9076. (Full text available)

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Sayle, T.X.T. and Caddeo, F. and Monama, N.O. and Kgatwane, K.M. and Ngoepe, P.E. and Sayle, D.C. (2015) Origin of electrochemical activity in nano-Li2MnO3; Stabilization via a 'point defect scaffold'. Nanoscale, 7 (3). pp. 1167-1180. ISSN 20403364 (ISSN). (doi:https://doi.org/10.1039/c4nr05551a) (Full text available)

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Sayle, T.X.T. and Inkson, B.J. and Möbus, G. and Parker, S.C. and Seal, S. and Sayle, D.C. (2014) Mechanical properties of mesoporous ceria nanoarchitectures. Physical Chemistry Chemical Physics, 16 (45). pp. 24899-24912. ISSN 14639076 (ISSN). (doi:https://doi.org/10.1039/c4cp03526g) (Full text available)

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Sayle, T.X.T. and Sayle, D.C. (2014) Visualizing The Enhanced Chemical Reactivity of Mesoporous Ceria; Simulating Templated Crystallization in Silica Scaffolds at the Atomic Level. Journal of the American Chemical Society, 136 (10). pp. 4056-4065. ISSN 0002-7863. (doi:https://doi.org/10.1021/ja500443m) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sakthivel, T. and Das, S. and Kumar, A. and Reid, D.L. and Gupta, A. and Sayle, D.C. and Seal, S. (2013) Morphological phase diagram of biocatalytically active ceria nanostructures as a function of processing variables and their properties. ChemPlusChem, 78 (12). pp. 1446-1455. ISSN 2192-6506. (doi:https://doi.org/10.1002/cplu.201300302) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Molinari, M. and Das, S. and Bhatta, U.M. and Möbus, G. and Parker, S.C. and Seal, S. and Sayle, D.C. (2013) Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles. Nanoscale, 5 (13). pp. 6063-6073. ISSN 2040-3364. (doi:https://doi.org/10.1039/c3nr00917c) (Full text available)

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Dowding, J.M. and Das, S. and Kumar, A. and Dosani, T. and McCormack, R. and Gupta, A. and Sayle, T.X.T. and Sayle, D.C. and Von Kalm, L. and Seal, S. and Self, W.T. (2013) Cellular interaction and toxicity depend on physicochemical properties and surface modification of redox-active nanomaterials. ACS Nano, 7 (6). pp. 4855-4868. ISSN 1936-0851. (doi:https://doi.org/10.1021/nn305872d) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Bhatta, U.M. and Ross, I.M. and Sayle, T.X.T. and Sayle, D.C. and Parker, S.C. and Reid, D. and Seal, S. and Kumar, A. and Möbus, G. (2012) Cationic surface reconstructions on cerium oxide nanocrystals: An aberration-corrected HRTEM study. ACS Nano, 6 (1). pp. 421-430. ISSN 19360851 (ISSN). (doi:https://doi.org/10.1021/nn2037576) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Cantoni, M. and Bhatta, U.M. and Parker, S.C. and Hall, S.R. and Möbus, G. and Molinari, M. and Reid, D. and Seal, S. and Sayle, D.C. (2012) Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO 2. Chemistry of Materials, 24 (10). pp. 1811-1821. ISSN 08974756 (ISSN). (doi:https://doi.org/10.1021/cm3003436) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Molinari, M. and Parker, S.C. and Sayle, D.C. and Islam, M.S. (2012) Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria. Journal of Physical Chemistry C, 116 (12). pp. 7073-7082. ISSN 19327447 (ISSN). (doi:https://doi.org/10.1021/jp300576b) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Das, S. and Singh, S. and Dowding, J.M. and Oommen, S. and Kumar, A. and Sayle, T.X.T. and Saraf, S. and Patra, C.R. and Vlahakis, N.E. and Sayle, D.C. and Self, W.T. and Seal, S. (2012) The induction of angiogenesis by cerium oxide nanoparticles through the modulation of oxygen in intracellular environments. Biomaterials, 33 (31). pp. 7746-7755. ISSN 01429612 (ISSN). (doi:https://doi.org/10.1016/j.biomaterials.2012.07.019) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Maphanga, R.R. and Sayle, D.C. and Sayle, T.X.T. and Ngoepe, P.E. (2011) Amorphization and recrystallization study of lithium insertion into manganese dioxide. Physical Chemistry Chemical Physics, 13 (4). pp. 1307-1313. ISSN 14639076 (ISSN). (doi:https://doi.org/10.1039/c0cp00274g) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Möbus, G. and Saghi, Z. and Sayle, D.C. and Bhatta, U.M. and Stringfellow, A. and Sayle, T.X.T. (2011) Dynamics of polar surfaces on ceria nanoparticles observed in situ with single-atom resolution. Advanced Functional Materials, 21 (11). pp. 1971-1976. ISSN 1616301X (ISSN). (doi:https://doi.org/10.1002/adfm.201002135) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Inkson, B.J. and Karakoti, A. and Kumar, A. and Molinari, M. and Möbus, G. and Parker, S.C. and Seal, S. and Sayle, D.C. (2011) Mechanical properties of ceria nanorods and nanochains; The effect of dislocations, grain-boundaries and oriented attachment. Nanoscale, 3 (4). pp. 1823-1837. ISSN 20403364 (ISSN). (doi:https://doi.org/10.1039/c0nr00980f) (Full text available)

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Sayle, T.X.T. and Sayle, D.C. (2010) Elastic deformation in ceria nanorods via a fluorite-to-rutile phase transition. ACS Nano, 4 (2). pp. 879-886. ISSN 19360851 (ISSN). (doi:https://doi.org/10.1021/nn901612s) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Ngoepe, P.E. and Sayle, D.C. (2010) Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation. Journal of Materials Chemistry, 20 (46). pp. 10452-10458. ISSN 09599428 (ISSN). (doi:https://doi.org/10.1039/c0jm01580f) (Full text available)

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Sayle, D.C. and Mangili, B.C. and Price, D.W. and Sayle, T.X. (2010) Nanopolycrystalline materials; A general atomistic model for simulation. Physical Chemistry Chemical Physics, 12 (30). pp. 8584-8596. ISSN 14639076 (ISSN). (doi:https://doi.org/10.1039/b918990d) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Ngoepe, P.E. and Sayle, D.C. (2009) Simulating mechanical deformation in nanomaterials with application for energy storage in nanoporous architectures. ACS Nano, 3 (10). pp. 3308-3314. ISSN 19360851 (ISSN). (doi:https://doi.org/10.1021/nn9009592) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Kuchibhatla, S.V.N.T. and Karakoti, A.S. and Sayle, D.C. and Heinrich, H. and Seal, S. (2009) Symmetry-driven spontaneous self-assembly of nanoscale ceria building blocks to fractal superoctahedra. Crystal Growth and Design, 9 (3). pp. 1614-1620. ISSN 15287483 (ISSN). (doi:https://doi.org/10.1021/cg801358z) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Martin, P. and Parker, S.C. and Sayle, D.C. and Watson, G.W. (2007) Atomistic modeling of multilayered ceria nanotubes. Nano Letters, 7 (3). pp. 543-546. ISSN 15306984 (ISSN). (doi:https://doi.org/10.1021/nl0626737) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Sayle, T.X.T. (2007) High-pressure crystallisation of TiO2 nanoparticles. Journal of Computational and Theoretical Nanoscience, 4 (2). pp. 299-308. ISSN 15461955 (ISSN). (doi:https://doi.org/10.1166/jctn.2007.015) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Parker, S.C. and Sayle, D.C. (2007) Oxygen transport in unreduced, reduced and Rh(III)-doped CeO2 nanocrystals. Faraday Discussions, 134 . pp. 377-397. ISSN 13596640 (ISSN). (doi:https://doi.org/10.1039/b601521b) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Feng, X. and Ding, Y. and Zhong, L.W. and Sayle, T.X.T. (2007) "Simulating synthesis": Ceria nanosphere self-assembly into nanorods and framework architectures. Journal of the American Chemical Society, 129 (25). pp. 7924-7935. ISSN 00027863 (ISSN). (doi:https://doi.org/10.1021/ja070893w) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Martin, P. and Spagnoli, D. and Marmier, A. and Parker, S.C. and Sayle, D.C. and Watson, G. (2006) Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials. Molecular Simulation, 32 (12-13). pp. 1079-1093. ISSN 0892-7022. (doi:https://doi.org/10.1080/08927020601013817) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Feng, X. and Sayle, D.C. and Wang, Z.L. and Paras, M.S. and Santora, B. and Sutorik, A.C. and Sayle, T.X.T. and Yang, Y. and Ding, Y. and Wang, X. and Her, Y.-S. (2006) Converting ceria polyhedral nanoparticles into single-crystal nanospheres. Science, 312 (5779). pp. 1504-1508. ISSN 00368075 (ISSN). (doi:https://doi.org/10.1126/science.1125767) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Catlow, C.R.A. and Maphanga, R.Rapella. and Ngoepe, P.E. and Sayle, D.C. (2006) Evolving microstructure in MnO 2 using amorphisation and recrystallisation. Journal of Crystal Growth, 294 (1). pp. 118-129. ISSN 00220248 (ISSN). (doi:https://doi.org/10.1016/j.jcrysgro.2006.05.033) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Parker, S.C. and Sayle, D.C. (2006) Ionic conductivity in nano-scale CeO2/YSZ heterolayers. Journal of Materials Chemistry, 16 (11). pp. 1067-1081. ISSN 09599428 (ISSN). (doi:https://doi.org/10.1039/b511547g) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Mangili, B.C. and Klinowski, J. and Sayle, T.X.T. (2006) Simulating self-assembly of ZnS nanoparticles into mesoporous materials. Journal of the American Chemical Society, 128 (47). pp. 15283-15291. ISSN 00027863 (ISSN). (doi:https://doi.org/10.1021/ja0650697) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Doig, J.A. and Parker, S.C. and Watson, G.W. and Sayle, T.X.T. (2005) Computer aided design of nano-structured materials with tailored ionic conductivities. Physical Chemistry Chemical Physics, 7 (1). pp. 16-18. ISSN 14639076 (ISSN). (doi:https://doi.org/10.1039/b413107j) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Nolan, M. and Grigoleit, S. and Sayle, D.C. and Parker, S.C. and Watson, G.W. (2005) Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria. Surface Science, 576 (1-3). pp. 217-229. ISSN 00396028 (ISSN). (doi:https://doi.org/10.1016/j.susc.2004.12.016) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Dulami??, N. and M?ic?neanu, A. and Sayle, D.C. and Stanca, M. and Cr?ciun, R. and Olea, M. and Afloroaei, C. and Fodor, A. (2005) Ethylbenzene dehydrogenation on Fe2O3-Cr 2O3-K2CO3 catalysts promoted with transitional metal oxides. Applied Catalysis A: General, 287 (1). pp. 9-18. ISSN 0926-860X. (doi:https://doi.org/10.1016/j.apcata.2005.02.037) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Catlow, C.R.A. and Maphanga, R.R. and Ngoepe, P.E. and Sayle, D.C. (2005) Generating MnO2 nanoparticles using simulated amorphization and recrystallization. Journal of the American Chemical Society, 127 (37). pp. 12828-12837. ISSN 00027863 (ISSN). (doi:https://doi.org/10.1021/ja0434073) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Parker, S.C. and Sayle, D.C. (2005) Oxidising CO to CO2 using ceria nanoparticles. Physical Chemistry Chemical Physics, 7 (15). pp. 2936-2941. ISSN 14639076 (ISSN). (doi:https://doi.org/10.1039/b506359k) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, T.X.T. and Parker, S.C. and Sayle, D.C. (2004) Shape of CeO2 nanoparticles using simulated amorphisation and recrystallisation. Chemical Communications, 10 (21). pp. 2438-2439. ISSN 13597345 (ISSN). (doi:https://doi.org/10.1039/b408752f) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Doig, J.A. and Sayle, T.X.T. and Sayle, D.C. (2004) The influence of a material microstructure on the behaviour of dopants. Journal of Materials Chemistry, 14 (15). pp. 2380-2388. ISSN 0959-9428. (doi:https://doi.org/10.1039/b315860h) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Parker, S.C. (2003) Encapsulated oxide nanoparticles: The influence of the microstructure on associated impurities within a material. Journal of the American Chemical Society, 125 (28). pp. 8581-8588. ISSN 00027863 (ISSN). (doi:https://doi.org/10.1021/ja030119i) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Johnston, R.L. (2003) Evolutionary techniques in atomistic simulation: Thin films and nanoparticles. Current Opinion in Solid State & Materials Science, 7 (1). pp. 3-12. ISSN 1359-0286. (doi:https://doi.org/10.1016/S1359-0286(02)00138-9) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Doig, J.A. and Parker, S.C. and Watson, G.W. (2003) Metal oxide encapsulated nanoparticles. Journal of Materials Chemistry, 13 (9). pp. 2078-2089. ISSN 09599428 (ISSN). (doi:https://doi.org/10.1039/b306154j) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Doig, J.A. and Parker, S.C. and Watson, G.W. (2003) Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers. Chemical Communications, 9 (15). pp. 1804-1806. ISSN 13597345 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Doig, J.A. and Maicaneanu, S.A. and Watson, G.W. (2002) Atomistic structure of oxide nanoparticles supported on an oxide substrate. Physical Review B: Condensed Matter and Materials Physics, 65 (24). p. 245414. ISSN 0163-1829. (doi:https://doi.org/10.1103/PhysRevB.65.245414) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Maicaneanu, S.A. and Watson, G.W. (2002) Atomistic models for CeO2(111), (110), and (100) nanoparticles, supported on yttrium-stabilized zirconia. Journal of the American Chemical Society, 124 (38). pp. 11429-11439. ISSN 00027863 (ISSN). (doi:https://doi.org/10.1021/ja020657f) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Watson, G.W. (2002) Atomistic structures of 25000-atom oxide nanoparticles supported on an oxide substrate. Journal of Physical Chemistry B, 106 (42). pp. 10793-10807. ISSN 1089-5647. (doi:https://doi.org/10.1021/jp021311u) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Watson, G.W. (2002) Inducing polycrystallinity within supported oxide thin films using template buffer layers. Journal of Physical Chemistry B, 106 (15). pp. 3778-3787. ISSN 1089-5647. (doi:https://doi.org/10.1021/jp0133945) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. and Dulamita, N. and Healy, M.J.F. and Maicaneanu, S.A. and Slater, B. and Watson, G.W. (2002) Modelling oxide thin films. Molecular Simulation, 28 (6-7). pp. 683-725. ISSN 08927022 (ISSN). (doi:https://doi.org/10.1080/08927020290030224) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Maicaneanu, S.A. and Watson, G.W. (2002) Synthesis of a BaO thin film supported on MgO(001) using a shell-model amorphisation and recrystallisation strategy. Physical Chemistry Chemical Physics, 4 (20). pp. 5189-5198. ISSN 1463-9076. (doi:https://doi.org/10.1039/b205725p) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Watson, G.W. (2002) The atomistic structure of an MgO cluster, supported on BaO, synthesized using simulated amorphization and recrystallization. Journal of Physical Chemistry B, 106 (15). pp. 3916-3925. ISSN 1089-5647. (doi:https://doi.org/10.1021/jp012538c) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Maicaneanu, S.A. and Sayle, D.C. and Watson, G.W. (2001) Evolution and atomistic structure of dislocations defects and clusters within CeO2 supported on ZrO2. Chemical Communications, (3). pp. 289-290. ISSN 13597345 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Maicaneanu, S.A. and Sayle, D.C. and Watson, G.W. (2001) Structural characterization of the CeO2/YSZ(111) catalytic system synthesized using simulated amorphization and recrystallization. Journal of Physical Chemistry B, 105 (50). pp. 12481-12489. ISSN 10895647 (ISSN). (doi:https://doi.org/10.1021/jp011033j) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Watson, G.W. (2001) Structural exploration of thin-film oxide interfaces via `simulated amorphization and recrystallization'. Surface Science, 473 (1-2). pp. 97-107. ISSN 0039-6028. (doi:https://doi.org/10.1016/S0039-6028(00)00957-2) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Watson, G.W. (2001) The atomistic structures of MgO/SrTiO3(001) and BaO/SrTiO3(001) using simulated amorphization and recrystallization. Journal of Physical Chemistry B, 105 (23). pp. 5506-5514. ISSN 10895647 (ISSN). (doi:https://doi.org/10.1021/jp0034325) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. and Harding, J.H. and Healy, M.J.F. and Maicaneanu, S.A. and Parker, S.C. and Slater, B. and Watson, G.W. (2000) Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces. Journal of Materials Chemistry, 10 (6). pp. 1315-1324. ISSN 09599428 (ISSN). (doi:https://doi.org/10.1039/b001094o) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Watson, G.W. (2000) Dislocations, lattice slip, defects and rotated domains: The effect of a lattice misfit on supported thin-film metal oxides. Physical Chemistry Chemical Physics, 2 (23). pp. 5491-5499. ISSN 14639076 (ISSN). (doi:https://doi.org/10.1039/b006587k) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Watson, G.W. (2000) Simulated amorphisation and recrystallisation: Nanocrystallites within meso-scale supported oxides. Journal of Materials Chemistry, 10 (10). pp. 2241-2243. ISSN 0959-9428. (doi:https://doi.org/10.1039/b004756m) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Maicaneanu, S.A. and Slater, B. and Catlow, C.R.A. (1999) Exercising control over the influence of the lattice misfit on the structure of oxide-oxide thin film interfaces. Journal of Materials Chemistry, 9 (11). pp. 2779-2787. ISSN 0959-9428. (doi:https://doi.org/10.1039/a905333f) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. (1999) Strain reduction in supported materials; the formation of cracks and dislocations. Journal of Materials Chemistry, 9 (2). pp. 607-616. ISSN 0959-9428. (doi:https://doi.org/10.1039/a807377e) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. (1999) The predicted 3-D atomistic structure of an interfacial screw-edge dislocation. Journal of Materials Chemistry, 9 (12). pp. 2961-2964. ISSN 09599428 (ISSN). (doi:https://doi.org/10.1039/a907869j) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. (1998) Structure, epitaxial growth and nucleation of CaO/SrO interfaces using energy minimisation, molecular dynamics and computer graphics. Journal of Materials Chemistry, 8 (9). pp. 2025-2032. ISSN 0959-9428. (doi:https://doi.org/10.1039/A803035I) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Richard, C. and Catlow, A. and Perrin, M.-A. and Nortier, P. (1998) A refined model for the active site within the NO decomposition catalyst, Cu-ZSM-5. Microporous and Mesoporous Materials, 20 (4-6). pp. 259-267. ISSN 13871811 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. and Gale, J.D. and Perrin, M.A. and Nortier, P. (1997) Active site configurations within the NO decomposition catalyst, Cu-ZSM-5; the role of framework aluminium. Journal of Materials Chemistry, 7 (8). pp. 1635-1639. ISSN 0959-9428. (doi:https://doi.org/10.1039/A701716B) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. and Gale, J.D. and Perrin, M.A. and Nortier, P. (1997) Computer modeling of the active-site configurations within the NO decomposition catalyst Cu-ZSM-5. Journal of Physical Chemistry A, 101 (18). pp. 3331-3337. ISSN 10895639 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. and Perrin, M.A. and Nortier, P. (1997) Copper clusters in mordenite. A direct structural comparison with the NO decomposition catalyst Cu-ZSM-5. Journal of Materials Chemistry, 7 (9). pp. 1917-1923. ISSN 0959-9428. (doi:https://doi.org/10.1039/A702840G) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Catlow, C.R.A. and Ackermann, L. and Bell, R.G. and Gay, D.H. and Holt, S. and Lewis, D.W. and Nygren, M.A. and Sastre, G. and Sayle, D.C. and Sinclair, P.E. (1997) Modelling of structure, sorption, synthesis and reactivity in catalytic systems. Journal of Molecular Catalysis A: Chemical, 115 (3). pp. 431-448. ISSN 1381-1169. (doi:https://doi.org/10.1016/S1381-1169(96)00349-4) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. and Perrin, M.-A. (1997) NaCl clusters on MgO(001): A model system to explore interfacial crystal growth, nucleation, and grain-boundary formation. Physical Review B: Condensed Matter and Materials Physics, 56 (24). pp. 15952-15961. ISSN 0163-1829. (doi:https://doi.org/10.1103/PhysRevB.56.15952) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. (1996) Computer modeling of the V2O5/TiO2 Interface. Journal of Physical Chemistry, 100 (21). pp. 8940-8945. ISSN 00223654 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. (1996) Computer modelling of V2O5: Surface structures, crystal morphology and ethene sorption. Journal of Materials Chemistry, 6 (4). pp. 653-660. ISSN 09599428 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Catlow, C.R.A. and Gay, D.H. and Rohl, A.L. and Sayle, D.C. (1996) Simulating the structures of crystals and their surfaces. Topics in Catalysis, 3 (1-2). pp. 135-167. ISSN 10225528 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. and Perrin, M.A. and Nortier, P. (1996) Sorption of ethene and ethane on the V2O5(001)/TiO2(001) anatase interface. Catalysis Letters, 38 (3-4). pp. 203-208. ISSN 1011372X (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and George, A.R. and Catlow, C.R.A. and Perrin, M.A. and Nortier, P. (1996) Support effect in V2O5/TiO2 partial oxidation catalysts. Revue de l'Institute Francais du Petrole, 51 (1). pp. 43-47. ISSN 00202274 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Catlow, C.R.A. and Perrin, M.A. and Nortier, P. (1995) Computer simulation study of the defect chemistry of rutile TiO2. Journal of Physics and Chemistry of Solids, 56 (6). pp. 799-805. ISSN 00223697 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Perrin, M.A. and Nortier, P. and Catlow, C.R.A. (1995) Simulation study of copper(I) and copper(II) species in ZSM-5 zeolite. Journal of the Chemical Society, Chemical Communications, (9). pp. 945-947. ISSN 00224936 (ISSN). (doi:https://doi.org/10.1039/C39950000945) (Full text available)

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Sayle, D.C. and Sayle, T.X.T. and Parker, S.C. and Harding, J.H. and Catlow, C.R.A. (1995) The stability of defects in the ceramic interfaces, MgO//MgO and CeO2//Al2O3. Surface Science, 334 (1-3). pp. 170-178. ISSN 00396028 (ISSN). (doi:https://doi.org/10.1016/0039-6028(95)00396-7) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Parker, S.C. and Harding, J.H. (1994) Accommodation of the misfit strain energy in the BaO(100)/MgO(100) heteroepitaxial ceramic interface using computer simulation techniques. Journal of Materials Chemistry, 4 (12). pp. 1883-1887. ISSN 09599428 (ISSN). (Full text available)

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Sayle, D.C. and Sayle, T.X.T. and Parker, S.C. and Catlow, C.R.A. and Harding, J.H. (1994) Effect of defects on the stability of heteroepitaxial ceramic interfaces studied by computer simulation. Physical Review B, 50 (19). pp. 14498-14505. ISSN 01631829 (ISSN). (doi:https://doi.org/10.1103/PhysRevB.50.14498) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Book section

Ngoepe, P.E. and Maphanga, R.R. and Sayle, D.C. (2013) Toward the Nanoscale. In: Computational Approaches to Energy Materials. John Wiley and Sons, pp. 261-294. ISBN 978-1-119-95093-6. (doi:https://doi.org/10.1002/9781118551462.ch9) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

Sayle, D.C. and Sayle, T.X.T. (2006) Atomistic Models and Molecular Dynamics. In: Rodríguez, José A. and Fernández-García, Marcos, eds. Synthesis, Properties, and Applications of Oxide Nanomaterials. John Wiley & Sons, Inc., pp. 247-286. ISBN 978-0-471-72405-6. (doi:https://doi.org/10.1002/9780470108970.ch9) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)