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Prof Richard Catlow - Publications

    2012

    • Chen, H. -. Y. T., Di Tommaso, D., Hogarth, G., Catlow, C. R. A. (2012). The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes. DALTON TRANSACTIONS 41(6), 1867-1877 doi:10.1039/c1dt11244a. Author URL
    • Gomez-Hortigueela, L., Cora, F., Catlow, C. R. A. (2012). Mechanism and energetics of secondary oxidation reactions in the aerobic oxidation of hydrocarbons catalyzed by Mn-doped nanoporous aluminophosphates. JOURNAL OF PHYSICAL CHEMISTRY C 116(11), 6691-6702 doi:10.1021/jp301080f. Author URL
    • Scanlon, D. O., King, P. D. C., Singh, R. P., de la Torre, A., Walker, S. M., Balakrishnan, G., Baumberger, F., Catlow, C. R. A. (2012). Controlling bulk conductivity in topological insulators: Key role of anti-site defects. ADVANCED MATERIALS 24(16), 2154-2158 doi:10.1002/adma.201200187. Author URL
    • Xia, X., Oldman, R. J., Catlow, C. R. A. (2012). Oxygen adsorption and dissociation on yttria stabilized zirconia surfaces. JOURNAL OF MATERIALS CHEMISTRY 22(17), 8594-8612 doi:10.1039/c2jm16604f. Author URL

    2011

    • Catlow, C. R. A., Sokol, A. A., Walsh, A. (2011). Microscopic origins of electron and hole stability in ZnO. Chemical Communications 47, 3386- doi:10.1039/C1CC10314H. Author URL Publisher URL
    • Chen, H. -. Y. T., Di Tommaso, D., Hogarth, G., Catlow, C. R. A. (2011). Correlating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes. CATALYSIS LETTERS 141(12), 1761-1766 doi:10.1007/s10562-011-0704-1. Author URL
    • Chen, H. Y. T., Di Tommaso, D., Hogarth, G., Catlow, C. R. A. (2011). trans-Fe-II(H)(2)(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study. DALTON T 40(2), 402-412 doi:10.1039/c0dt00820f.
    • French, S. A., Coates, R., Lewis, D. W., Catlow, C. R. A. (2011). Probing the structure of complex solids using a distributed computing approach-Applications in zeolite science. J SOLID STATE CHEM 184(6), 1484-1491 doi:10.1016/j.jssc.2011.04.010.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (II): Hydroperoxide Decomposition. ACS CATAL 1(8), 945-955 doi:10.1021/cs2001169.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (III): Propagation Mechanism. ACS CATAL 1(11), 1487-1497 doi:10.1021/cs200401f.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (IV): Regeneration Mechanism. ACS CATAL 1(11), 1475-1486 doi:10.1021/cs200402b.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates(I): Preactivation of the Mn Sites. ACS CATAL 1(1), 18-28 doi:10.1021/cs100068t.
    • Hamad, S., Catlow, C. R. A. (2011). Are glycine cyclic dimers stable in aqueous solution? CRYSTENGCOMM 13(13), 4391-4399 doi:10.1039/c0ce00877j.
    • Keal, T. W., Sherwood, P., Dutta, G., Sokol, A. A., Catlow, C. R. A. (2011). Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations. P ROY SOC A-MATH PHY 467(2131), 1900-1924 doi:10.1098/rspa.2010.0613.
    • Walsh, A., Catlow, C. R. A., Miskufova, M., Sokol, A. A. (2011). Electron and hole stability in GaN and ZnO. J PHYS-CONDENS MAT 23(33), 334217 doi:10.1088/0953-8984/23/33/334217.
    • Walsh, A., Catlow, C. R. A., Smith, A. G. H., Sokol, A. A., Woodley, S. M. (2011). Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations. PHYS REV B 83(22), 220301 doi:10.1103/PhysRevB.83.220301.
    • Walsh, A., Catlow, C. R. A., Zhang, K. H. L., Egdell, R. G. (2011). Control of the band-gap states of metal oxides by the application of epitaxial strain: The case of indium oxide. PHYS REV B 83(16), 161202 doi:10.1103/PhysRevB.83.161202.
    • Walsh, A., Sokol, A. A., Catlow, C. R. A. (2011). Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide. PHYS REV B 83(22), 224105 doi:10.1103/PhysRevB.83.224105.
    • Woodley, S. M., Catlow, C. R. A. (2011). High-performance computing in the chemistry and physics of materials INTRODUCTION. P ROY SOC A-MATH PHY 467(2131), 1880-1884 doi:10.1098/rspa.2011.0191.
    • Xia, X., Oldman, R. J., Catlow, C. R. A. (2011). Zirconium dioxide topological surfaces with low coordination sites. J MATER CHEM 21(38), 14549-14558 doi:10.1039/c1jm11751c.
    • Yang, C. -. S., Mora-Fonz, J. M., Catlow, C. R. A. (2011). Stability and Structures of Aluminosilicate Clusters. JOURNAL OF PHYSICAL CHEMISTRY C 115(49), 24102-24114 doi:10.1021/jp202394w. Author URL

    2010

    • Adriaens, D. A., Goumans, T. P. M., Catlow, C. R. A., Brown, W. A. (2010). Computational Study of Carbonyl Sulphide Formation on Model Interstellar Dust Grains. The Journal of Physical Chemistry C 114, 1892-1900 doi:10.1021/jp9083212.
    • Briquet, L. G. V., Catlow, C. R. A., French, S. A. (2010). Structure and Reactivity of Aluminum Oxide Supported Nickel Clusters. J PHYS CHEM C 114(50), 22155-22158 doi:10.1021/jp101710v.
    • Catlow, C. R. A., Bromley, S. T., Hamad, S., Mora-Fonz, M., Sokol, A. A., Woodley, S. M. (2010). Modelling nano-clusters and nucleation. PHYS CHEM CHEM PHYS 12(4), 786-811 doi:10.1039/b916069h.
    • Catlow, C. R. A., Guo, Z. X., Miskufova, M., Shevlin, S. A., Smith, A. G. H., Sokol, A. A., Walsh, A., Wilson, D. J., Woodley, S. M. (2010). Advances in computational studies of energy materials. PHILOS T R SOC A 368(1923), 3379-3456 doi:10.1098/rsta.2010.0111.
    • de Leeuw, N. H., Catlow, C. R. A., King, H. E., Putnis, A., Muralidharan, K., Deymier, P., Stimpfl, M., Drake, M. J. (2010). Where on Earth has our water come from? CHEM COMMUN 46(47), 8923-8925 doi:10.1039/c0cc02312d.
    • King, H. E., Stimpfl, M., Deymier, P., Drake, M. J., Catlow, C. R. A., Putnis, A., de Leeuw, N. H. (2010). Computer simulations of water interactions with low-coordinated forsterite surface sites: Implications for the origin of water in the inner solar system. EARTH PLANET SC LETT 300(1-2), 11-18 doi:10.1016/j.epsl.2010.10.019.
    • Sokol, A. A., Catlow, C. R., Miskufova, M., Shevlin, S. A., Al-Sunaidi, A. A., Walsh, A., Woodley, S. M. (2010). On the problem of cluster structure diversity and the value of data mining. Phys Chem Chem Phys 12(30), 8438-8445 doi:10.1039/c0cp00068j. Author URL
    • Sokol, A. A., Walsh, A., Catlow, C. R. A. (2010). Oxygen interstitial structures in close-packed metal oxides. CHEM PHYS LETT 492(1-3), 44-48 doi:10.1016/j.cplett.2010.04.029.
    • Walsh, A., Catlow, C. R. (2010). Photostimulated Reduction Processes in a Titania Hybrid Metal-Organic Framework. Chemphyschem 11(11), 2341-2344 doi:10.1002/cphc.201000306. Author URL
    • Walsh, A., Catlow, C. R. A. (2010). Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory. J MATER CHEM 20(46), 10438-10444 doi:10.1039/c0jm01816c.
    • Walsh, A., Woodley, S. M., Catlow, C. R. A., Sokol, A. A. (2010). Potential energy landscapes for anion Frenkel-pair formation in ceria and india. Solid State Ionics
    • Woodley, S. M., Hamad, S., Catlow, C. R. A. (2010). Exploration of multiple energy landscapes for zirconia nanoclusters. PHYS CHEM CHEM PHYS 12(30), 8454-8465 doi:10.1039/c0cp00057d.
    • Zhang, K. H. L., Walsh, A., Catlow, C. R. A., Lazarov, V. K., Egdell, R. G. (2010). Surface Energies Control the Self-Organization of Oriented In2O3 Nanostructures on Cubic Zirconia. NANO LETT 10(9), 3740-3746 doi:10.1021/nl1024031.

    2009

    • Beale, A. M., Paul, M., Sankar, G., Oldman, R. J., Catlow, C. R. A., French, S., Fowles, M. (2009). Combined experimental and computational modelling studies of the solubility of nickel in strontium titanate. J MATER CHEM 19(25), 4391-4400 doi:10.1039/b902591j.
    • Briquet, L. G. V., Catlow, C. R. A., French, S. A. (2009). Platinum Group Metal Adsorption on Clean and Hydroxylated Corundum Surfaces. J PHYS CHEM C 113(38), 16747-16756 doi:10.1021/jp904217b.
    • Briquet, L., Catlow, C. R. A., French, S. A. (2009). PHYS 426-Comparison of the adsorption of transition metals on alpha-alumina surfaces. ABSTR PAP AM CHEM S 237
    • Goumans, T. P. M., Catlow, C. R. A., Brown, W. A. (2009). Formation of H-2 on an olivine surface: a computational study. Monthly Notices of the Royal Astronomical Society 393, 1403-1407 doi:10.1111/j.1365-2966.2008.14155.x.
    • Goumans, T. P. M., Catlow, C. R. A., Brown, W. A., Kastner, J., Sherwood, P. (2009). An embedded cluster study of the formation of water on interstellar dust grains. Physical Chemistry Chemical Physics 11, 5431-5436 doi:10.1039/b816905e.
    • Hamad, S., Woodley, S. M., Catlow, C. R. A. (2009). Experimental and computational studies of ZnS nanostructures. MOL SIMULAT 35(12-13), 1015-1032 doi:10.1080/08927020903015346.
    • O'Brien, M. G., Beale, A. M., Kuipers, B. W. M., Erne, B. H., Lewis, D. W., Catlow, C. R. A. (2009). Role of Germanium on the Nucleation and Growth of Zeolite A from Clear Solutions As Studied by in Situ Small-Angle X-ray Scattering, Wide-Angle X-ray Scattering, and Dynamic Light Scattering. J PHYS CHEM C 113(43), 18614-18622 doi:10.1021/jp907542a.
    • Walsh, A., Catlow, C. R. A., Sokol, A. A., Woodley, S. M. (2009). Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide. CHEM MATER 21(20), 4962-4969 doi:10.1021/cm902280z.
    • Watkins, M. B., Shevlin, S. A., Sokol, A. A., Slater, B., Catlow, C. R. A., Woodley, S. M. (2009). Bubbles and microporous frameworks of silicon carbide. PHYS CHEM CHEM PHYS 11(17), 3186-3200 doi:10.1039/b902603g.
    • Woodley, S. M., Watkins, M. B., Sokol, A. A., Shevlin, S. A., Catlow, C. R. A. (2009). Construction of nano- and microporous frameworks from octahedral bubble clusters. PHYS CHEM CHEM PHYS 11(17), 3176-3185 doi:10.1039/b902600b.

    2008

    • Al-Sunaidi, A. A., Sokol, A. A., Catlow, C. R. A., Woodley, S. M. (2008). Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques. J PHYS CHEM C 112(48), 18860-18875 doi:10.1021/jp805983g.
    • Briquet, L. G. V., Catlow, C. R. A., French, S. A. (2008). Comparison of the Adsorption of Ni, Pd, and Pt on the (0001) Surface of alpha-Alumina. J PHYS CHEM C 112(48), 18948-18954 doi:10.1021/jp803540r.
    • Catlow, C. R. A., Bell, R. G., Slater, B., Woodley, S. M. (2008). Modelling of Structures of Heterogeneous Catalysts. In Ertl, G., Knözinger, H., Schüth, F., Weitkamp, J. (Eds.). Handbook of Heterogeneous Catalysis (2 ed. ). Weinheim Wiley-VCH.
    • Catlow, C. R. A., French, S. A., Sokol, A. A., Al-Sunaidi, A. A., Woodley, S. M. (2008). Zinc oxide: A case study in contemporary computational solid state chemistry. J COMPUT CHEM 29(13), 2234-2249 doi:10.1002/jcc.21051.
    • Coombes, D. S., Catlow, C. R. A., Slater, B. (2008). A general purpose package (MADFOMS) for predicting the morphologies and powder X-ray diffraction patterns of molecular crystals. MOL SIMULAT 34(9), 873-877 doi:10.1080/08927020802235730.
    • Di Tommaso, D., French, S. A., Zanotti-Gerosa, A., Hancock, F., Palin, E. J., Catlow, C. R. A. (2008). Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts. INORG CHEM 47(7), 2674-2687 doi:10.1021/ic701981v.
    • Dorner, R. W., Deifallah, M., Catlow, C. R. A., Cora, F., Elangovan, S. P., Okubo, T., Sankar, G. (2008). Heteroatom-substituted microporous AFI and ATS structured materials for hydrocarbon trap: An insight into the aluminophosphate framework-toluene interaction. The Journal of Physical Chemistry C 112(11), 4187-4194
    • French, S. A., Sokol, A. A., Catlow, C. R. A., Sherwood, P. (2008). The growth of copper clusters over ZnO: The competition between planar and polyhedral clusters. J PHYS CHEM C 112(19), 7420-7430 doi:10.1021/jp709821h.
    • Goumans, T. P. M., Catlow, C. R. A., Brown, W. A. (2008). Catalysis of addition reactions by a negatively charged silica surface site on a dust grain. The Journal of Physical Chemistry C 112(39), 15419-15422 doi:10.1021/jp8042297.
    • Goumans, T. P. M., Catlow, C. R. A., Brown, W. A. (2008). Hydrogenation of CO on a silica surface: An embedded cluster approach. The Journal of Chemical Physics 128(13), 134709- doi:10.1063/1.2888933.
    • Greaves, G. N., Catlow, C. R. A., Derbyshire, G. E., McMahon, M. I., Nelmes, R. J., van der Laan, G. (2008). Two million hours of science. NAT MATER 7(11), 827-830 doi:10.1038/nmat2305.
    • Hamad, S., Hughes, C. E., Catlow, C. R. A., Harris, K. D. M. (2008). Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation. J PHYS CHEM B 112(24), 7280-7288 doi:10.1021/jp711271z.
    • Khan, S., Oldman, R. J., Catlow, C. R. A., French, S. A., Axon, S. A. (2008). Computational modeling study of the solubility of cerium at LaCoO3 perovskite surfaces. J PHYS CHEM C 112(32), 12310-12320 doi:10.1021/jp709638h.
    • Mora-Fonz, M. J., Catlow, C. R. A., Lewis, D. W. (2008). H-Bond interactions between silicates and water during zeolite pre-nucleation. PHYS CHEM CHEM PHYS 10(43), 6571-6578 doi:10.1039/b719632f.
    • Shevlin, S. A., Guo, Z. X., van Dam, H. J. J., Sherwood, P., Catlow, C. R. A., Sokol, A. A., Woodley, S. M. (2008). Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters. Physical Chemistry Chemical Physics 10, 1944-1959 doi:10.1039/b719838h. Author URL
    • Takada, A., Richet, P., Catlow, C. R. A., Price, G. D. (2008). Molecular dynamics simulation of temperature-induced structural changes in cristobalite, coesite and amorphous silica. Journal of Non-Crystalline Solids 354(2-9), 181-187
    • To, J., Sokol, A. A., French, S. A., Catlow, C. R. A. (2008). Hybrid QM/MM investigations into the structure and properties of oxygen-donating species in TS-1. J PHYS CHEM C 112(18), 7173-7185 doi:10.1021/jp066448p.
    • Torrisi, A., Leech, C. K., Shankland, K., David, W. I. F., Ibberson, R. M., Benet-Buchholz, J., Boese, R., Leslie, M., Catlow, C. R. A., Price, S. L. (2008). Solid phases of cyclopentane: Combined experimental and simulation study. J PHYS CHEM B 112(12), 3746-3758 doi:10.1021/jp710017y.
    • Wilson, D. J., Sokol, A. A., French, S. A., Catlow, C. R. A. (2008). Defect structures in the silver halides. PHYS REV B 77(6), 064115 doi:10.1103/PhysRevB.77.064115.
    • Wilson, E. L., Grau-Crespo, R., Pang, C. L., Cabailh, G., Chen, Q., Purton, J. A., Catlow, C. R. A., Brown, W. A., de Leeuw, N. H., Thornton, G. (2008). Redox behavior of the model catalyst Pd/CeO2-x/Pt(111). The Journal of Physical Chemistry C 112, 10918-10922 doi:10.1021/jp8004103.
    • Wu, X. F., Liu, J. K., Di Tommaso, D., Iggo, J. A., Catlow, C. R. A., Bacsa, J., Xiao, J. L. (2008). A multilateral mechanistic study into asymmetric transfer hydrogenation in water. CHEM-EUR J 14(25), 7699-7715 doi:10.1002/chem.200800559.
    • Zhang, C. J., Catlow, C. R. A. (2008). The mechanism of propene oxidation to acrolein on iron antimony oxide. J CATAL 259(1), 17-25 doi:10.1016/j.jcat.2008.06.027.
    • Zhang, C., Catlow, C. R. A. (2008). The mechanism of propane oxidation over iron antimony oxide. J PHYS CHEM C 112(26), 9783-9797 doi:10.1021/jp711611d.

    2007

    • Blanchard, M., Wright, K., Gale, J. D., Catlow, C. R. A. (2007). Adsorption of As(OH)(3) on the (001) surface of FeS2 pyrite: A quantum-mechanical DFT study. J PHYS CHEM C 111(30), 11390-11396 doi:10.1021/jp072468v.
    • Dorner, R. W., Deifallah, M., Coombes, D. S., Catlow, C. R. A., Cora, F. (2007). Synthesis and structure determination of a novel layered aluminophosphate material templated with 1-phenylethylamine: [AlPO4(OH)](NH3C2H4C6H5). Chemistry of Materials 19(9), 2261-2268
    • French, S. A., Di Tommaso, D., Zanotti-Gerosa, A., Hancock, F., Catlow, C. R. A. (2007). New insights into the enantioselectivity in the hydrogenation of prochiral ketones. Chemical Communications 23, 2381-2383 doi:10.1039/b616210j.
    • Goumans, T. P. M., Wander, A., Brown, W. A., Catlow, C. R. A. (2007). Structure and stability of the (001) alpha-quartz surface. Physical Chemistry Chemical Physics 9(17), 2146-2152 doi:10.1039/b701176h.
    • Goumans, T. P. M., Wander, A., Catlow, C. R. A., Brown, W. A. (2007). Silica grain catalysis of methanol formation. Monthly notices of the royal astronomical society 382(4), 1829-1832 doi:10.1111/j.1365-2966.2007.12491.x.
    • Grau-Crespo, R., Catlow, C. R. A., de Leeuw, N. H. (2007). A computer modeling study of redox processes on the FeSbO4 (100) surface. Journal of Catalysis 248(1), 77-88 doi:10.1016/j.jcat.2007.02.015.
    • Grau-Crespo, R., Hamad, S., Catlow, C. R. A., de Leeuw, N. H. (2007). Symmetry-adapted configurational modelling of fractional site occupancy in solids. JOURNAL OF PHYSICS-CONDENSED MATTER 19(25), 256201 doi:10.1088/0953-8984/19/25/256201.
    • Mora-Fonz, M. J., Catlow, C. R. A., Lewis, D. W. (2007). Modeling aqueous silica chemistry in alkali media. J PHYS CHEM C 111(49), 18155-18158 doi:10.1021/jp077153u.
    • Mora-Fonz, M. J., Hamad, S., Catlow, C. R. A. (2007). Modelling nucleation and nano-particle structures. MOLECULAR PHYSICS. ( Vol. 105 pp.177-187). TAYLOR & FRANCIS LTD.
    • O'Brien, M. G., Sanchez-Sanchez, M., Beale, A. M., Lewis, D. W., Sankar, G., Catlow, C. R. A. (2007). Effect of organic templates on the kinetics and crystallization of microporous metal-substituted aluminophosphates. J PHYS CHEM C 111(45), 16951-16961 doi:10.1021/jp050351.
    • O'Brien, M. G., Sanchez-Sanchez, M., Beale, A. M., Lewis, D. W., Sankar, G., Catlow, C. R. A. (2007). Effect of organic templates on the kinetics and crystallization of microporous metal-substituted aluminophosphates. The Journal of Physical Chemistry C 111(45), 16951-16961 doi:10.1021/jp0750351.
    • Sokol, A. A., French, S. A., Bromley, S. T., Catlow, C. R. A., van Dam, H. J. J., Sherwood, P. (2007). Point defects in ZnO. FARADAY DISCUSSIONS. ( Vol. 134 pp.267-282). ROYAL SOC CHEMISTRY.
    • To, J., Sokol, A. A., French, S. A., Catlow, C. R. A. (2007). Formation of active sites in TS-1 by hydrolysis and inversion. J PHYS CHEM C 111(40), 14720-14731 doi:10.1021/jp074088f.

    2006

    • Blanchard, M., Wright, K., Catlow, C. R. A. (2006). Arsenic incorporation in FeS2 pyrite. GEOCHIMICA ET COSMOCHIMICA ACTA. ( Vol. 70 pp.A54-A54). PERGAMON-ELSEVIER SCIENCE LTD.
    • Catlow, C. R. A., Poole, P. H., Wolynes, P. G., Finney, J. L. (2006). Simulated silica - Discussion. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 363(1827), 534-535 doi:10.1098/rsta.2004.1506.
    • de Leeuw, N. H., StiMpfl, M., Catlow, C. R. A., Drake, M. J., Deymier, P. A., Walker, A. W. (2006). Can the water pressure in the accretion disk sustain water adsorption on olivine? METEORITICS & PLANETARY SCIENCE. ( Vol. 41 pp.A45-A45). METEORITICAL SOC.
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Perez-Pariente, J. (2006). Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI structure. Physical Chemistry Chemical Physics 8(4), 486-493 doi:10.1039/b511804b.
    • Grau-Crespo, R., Cora, F., Sokol, A. A., deLeeuw, N. H., Catlow, C. R. A. (2006). Electronic structure and magnetic coupling in FeSbO4: A DFT study using hybrid functionals and GGA+U methods. Physical Review B 73, 035116- doi:10.1103/PhysRevB.73.035116.
    • Grau-Crespo, R., Moreira, I. P. R., Illas, F., deLeeuw, N. H., Catlow, C. R. A. (2006). The effect of cation coordination on the properties of oxygen vacancies in FeSbO4. Journal of Materials Chemistry 16, 1943-1949 doi:10.1039/b518219k.
    • Hamad, S., Catlow, C. R. A. (2006). Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4 nm. JOURNAL OF CRYSTAL GROWTH. ( Vol. 294 pp.2-8). ELSEVIER SCIENCE BV.
    • Hamad, S., Moon, C., Richard, C. R. A., Hulme, A. T., Price, S. L. (2006). Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations. The Journal of Physical Chemistry B 110(7), 3323-3329 doi:10.1021/jp055982e.
    • Khan, S., Oldman, R. J., Cora, F., Catlow, C. R. A., French, S. A., Axon, S. A. (2006). A computational modelling study of oxygen vacancies at LaCoO3 perovskite surfaces. Physical Chemistry Chemical Physics 8, 5207-5222
    • Sayle, T. X. T., Catlow, C. R. A., Maphanga, R. R., Ngoepe, P. E., Sayle, D. C. (2006). Evolving microstructure in MnO2 using amorphisation and recrystallisation. JOURNAL OF CRYSTAL GROWTH. ( Vol. 294 pp.118-129). ELSEVIER SCIENCE BV.
    • Sayle, T. X. T., Catlow, C. R. A., Maphanga, R. R., Ngoepe, P. E., Sayle, D. C. (2006). Generating MnO2 nanoparticles using simulated amorphization and recrystallization. Journal of the American Chemical Society 127(37), 12828-12837
    • Slater, B., Gale, J. D., Catlow, C. R. A., Ohsuna, T., Terasaki, O. (2006). Surface structure determination of zeolites. 154, 1197-1203

    2005

    • Alfredsson, M., Brodholt, J. P., Dobson, D. P., Oganov, A. R., Catlow, C. R. A., Parker, S. C., Price, G. D. (2005). Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite. Physics and Chemistry of Minerals 31(10), 671-682
    • Beale, A. M., Sankar, G., Catlow, C. R. A., Anderson, P. A., Green, T. L. (2005). Towards an understanding of the oxidation state of cobalt and manganese ions in framework substituted microporous aluminophosphate redox catalysts: An electron paramagnetic resonance and X-ray absorption spectroscopy investigation. Physical Chemistry Chemical Physics 7(8), 1856-1860
    • Blanchard, M., Alfredsson, M., Brodholt, J., Price, G. D., Wright, K., Catlow, C. R. A. (2005). Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite. The Journal of Physical Chemistry B 109(46), 22067-22073
    • Catlow, C. R. A., Bell, R. G., Cora, F. F., S A, S., B, S., A, A. (2005). Computer modelling of inorganic materials. Annual Reports on the Progress of Chemistry, Section A: Inorganic Chemistry 101, 513-547 doi:10.1039/b408372p.
    • Catlow, C. R. A., French, S. A., Sokol, A. A., Thomas, J. M. (2005). Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 363(1829), 913-936 doi:10.1098/rsta.2004.1529.
    • Coombes, D. S., Catlow, C. R. A., Gale, J. D., Rohl, A. L., Price, S. L. (2005). Calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction. Crystal Growth and Design 5(3), 879-885
    • Demetriou, D. Z., Catlow, C. R. A., Chadwick, A., McIntyre, G. J., Abrahams, I. (2005). The anion disorder in the perovskite fluoride KCaF3. Solid State Ionics 176(17-18), 1571-1575
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. A. T., Perez-Pariente, J., Blasco, T. (2005). Structure-directing role of molecules containing benzyl rings in the synthesis of a large-pore aluminophosphate molecular sieve: An experimental and computational study. The Journal of Physical Chemistry B 109(46), 21539-21548
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Blasco, T., PErez-Pariente, J. (2005). fluorinated dbdm as structure directing agent for the synthesis of ALPO and SAPO-5. Effect of fluorine. Studies in Surface Science and Catalysis 158, 327-334
    • Hamad, S., Catlow, C. R. A., Spano, E., Matxain, J. M., Ugalde, J. M. (2005). Structure and properties of ZnS nanoclusters. 109(7), 2703-2709
    • Hamad, S., Catlow, C. R. A., Woodley, S. M., Lago, S., Mejias, J. A. (2005). Structure and stability of small TiO2 nanoparticles. The Journal of Physical Chemistry B 109(33), 15741-15748
    • Hamad, S., Cristol, S., Catlow, C. R. A. (2005). Simulation of the embryonic stage of ZnS formation from aqueous solution. Journal of the American Chemical Society 127(8), 2580-2590 doi:10.1021/ja045274r.
    • Netshisaulu, T. T., Chadwick, A. V., Ngoepe, P. E., Catlow, C. R. A. (2005). Spectroscopic and computer modelling studies of mixed-cation superionic fluorites. Journal of Physics: Condensed Matter 17(41), 6575-6586
    • Phala, N. S., Klatt, G., van Steen, E., French, S. A., Sokol, A. A., Catlow, C. R. A. (2005). The nature of the oxidation states of gold on ZnO. Physical Chemistry Chemical Physics 17(12), 2440-2445
    • To, J., Sokol, A. A., French, S. A., Kaltsoyannis, N., Catlow, C. R. A. (2005). Hole localization in [AlO4](0) defects in silica materials. The Journal of Chemical Physics 122(14), 144704- doi:10.1063/1.1880972. Publisher URL

    2004

    • Alfredsson, M., Price, G. D., Catlow, C. R. A., Parker, S. C., Orlando, R., Brodholt, J. P. (2004). Electronic structure of the antiferromagnetic B1-structured FeO. Physical Review B 70(16), 165111- doi:10.1103/PhysRevB.70.165111.
    • Catlow, C. R. A., Spano, E., Hamad, S. (2004). ZnS bubble clusters with onion-like structures. Chemical Communications (7), 864-865
    • Catlow, C. R. A., Woodley, S. M., Battle, P. D., Gale, J. D. (2004). Prediction of inorganic crystal framework structures - Part 1: Using a genetic algorithm and an indirect approach to exclusion zones. Physical Chemistry Chemical Physics 6(8), 1815-1822
    • de Leeuw, N. H., Nelson, C. J., Catlow, C. R. A., Sautet, P., Dong, W. (2004). Density Functional Theory calculations of the adsorption of chlorine at perfect and defective silver (111) surfaces. PHYS REV B 69(4), 045419-
    • de Leeuw, N. H., Nelson, C. J., Catlow, C. R. A., Sautet, P., Dong, W. (2004). Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces. Physical Review B 69(4), 045419-045419
    • French, S. A., Catlow, C. R. A. (2004). Structure and electronic properties of BEDT-TTF and it's charge transfer salts. Journal of Physics and Chemistry of Solids 65(1), 39-49
    • French, S. A., Sokol, A. A., Catlow, C. R. A. K., A, Z., G, E. (2004). The initial stages of aminosilanol polymerisation. Chemical Communications (1), 20-21
    • French, S. A., Sokol, A. A., To, J., Catlow, C. R. A., Phala, N. S., Klatt, G., van Steen, E. (2004). Active sites for heterogeneous catalysis by functionalisation of internal and external surfaces. Catalysis Today 93-95, 535-540
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Perez-Pariente, J. (2004). Computational study of the structure-directing effect of benzylpyrrolidine and its fluorinated derivatives in the synthesis of the aluminophosphate AIPO-5. Journal of the American Chemical Society 126(38), 12097-12102
    • Gomez-Hortiguela, L., Cora, F., Catlow, C. R. A., Perez-Pariente, J. (2004). Computational study of the template effect of benzylpirrolidine and its fluorinated derivatives in the synthesis of AlPO-5. J AM CHEM SOC 106, 12097-
    • Grau-Crespo, R., de Leeuw, N. H., Catlow, C. R. A. (2004). Distribution of cations in FeSbO4: A computer modeling study. Chemistry of Materials 16(10), 1954-1960 Publisher URL
    • Grau-Crespo, R., de Leeuw, N. H., Catlow, C. R. A. (2004). The distribution of cations in FeSbO4: A DFT study. CHEM MATER 16, 1954-1960
    • Kornherr, A., French, S. A., Sokol, A. A., Catlow, C. R. A., Hansal, S., Hansal, W. E. G., Besenhard, J. O., Kronberger, H., Nauer, G. E., Zifferer, G. (2004). Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface. Chemical Physics Letters 393(1-3), 107-111
    • Nowell, H., Butchart, B., Coombes, D. S., Price, S. L., Emmerich, W., Catlow, C. R. A. (2004). Increasing the scope for polymorph prediction usinge-Science. In Proceedings of the 2004 UK E-Science All Hands Meeting, Nottingham, UK ( pp.968-971). UK Engineering and Physical Science Research Council.
    • O'Connor, D., Barnes, P., Catlow, C. R. A. (2004). Simulating dehydration: A novel hybrid molecular dynamics method. Molecular Simulation 30(5), 323-331
    • Ohsuna, T., Slater, B., Gao, F., Yu, J. H., Sakamoto, Y., Zhu, G. S., Terasaki, O., Vaughan, D. E. W., Qiu, S. L., Catlow, C. R. A. (2004). Fine structures of zeolite-linde-L (LTL): Surface structures, growth unit and defects. Chemistry - A European Journal 10(20), 5031-5040
    • Saadoune, I., Catlow, C. R. A., Doll, K., Cora, F. (2004). Water adsorption and acidity in Mn-II-HAlPO-34 catalysts. MOLEC SIMUL 30, 607-
    • Sokol, A. A., Bromley, S. T., French, S. A., Catlow, C. R. A., Sherwood, P. (2004). Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials. International Journal of Quantum Chemistry 99(5), 695-712
    • Sokol, A. A., Catlow, C. R. A., Garces, J. M., Kuperman, A. (2004). Transformation of hydroxyl nests in microporous aluminosilicates upon annealing. Journal of Physics: Condensed Matter 16(27), 2781-2794
    • Takada, A., Richet, P., Catlow, C. R. A., Price, G. D. (2004). Molecular dynamics simulations of vitreous silica structures. Journal of Non-Crystalline Solids 345-46, 224-229
    • Wilson, D. J., Sokol, A. A., French, S. A., Catlow, C. R. A. (2004). Defect structures in silver chloride. Journal of Physics: Condensed Matter 16(27), 2827-2838
    • Woodley, S. M., Catlow, C. R. A., Battle, P. D., Gale, J. D. (2004). The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach. Chemical Communications (1), 22-23
    • Woodley, S. M., Sokol, A. A., Catlow, C. R. A. (2004). Structure prediction of inorganic nanoparticles with predefined architecture using a genetic algorithm. Zeitschrift für Anorganische und Allgemeine Chemie 630(13-14), 2343-2353

    2003

    • Braithwaite, J. S., Wright, K., Catlow, C. R. A. (2003). A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite. Journal of Geophysical Research 108(B6), 2284-
    • Bromley, S. T., Catlow, C. R. A. (2003). Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6. Modelling and Simulation in Materials Science and Engineering 91(2), 270-276
    • Bromley, S. T., Catlow, C. R. A., Maschmeyer, T. (2003). Computational modeling of active sites in heterogeneous catalysts. Cattech 7(5), 164-175
    • Bromley, S. T., French, S. A., Sokol, A. A., Catlow, C. R. A., Sherwood, P. (2003). Metal cluster support interactions in the Cu/ZnO system: A QM/MM study. The Journal of Physical Chemistry B 107(29), 7045-7057
    • Catlow, C. R. A. (2003). Modelling and simulation. Current Opinion in Solid State and Materials Science 7(1), 1-1
    • Catlow, C. R. A., French, S. A., Sokol, A. A., Alfredsson, M., Bromley, S. T. (2003). Understanding the interface between oxides and metals. 124, 185-203
    • Coombes, D. S., Catlow, C. R. A., Garces, J. M. (2003). Computational studies of layered silicates. Modelling and Simulation in Materials Science and Engineering 11(3), 301-306
    • Cora, F., Alfredsson, M., Barker, C. M., Bell, R. G., Foster, M. D., Saadoune, I., Simperler, A., Catlow, C. R. A. (2003). Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes. Journal of Solid State Chemistry 176(2), 496-529 doi:10.1016/S0022-4596(03)00275-5.
    • Cora, F., Catlow, C. R. A. (2003). Influence of the counterion on the local environment and electronic structure of active sites in zeotypes. The Journal of Physical Chemistry B 107(43), 11861-11865
    • Cora, F., Catlow, C. R. A., Civalleri, B., Orlando, R. (2003). Acid strength of low-valence dopant ions in microporous zeolites and AlPOs. The Journal of Physical Chemistry B 107(43), 11866-11870
    • de Leeuw, N. H., Mkhonto, D., Catlow, C. R. A. (2003). A computer modeling study of the adhesion of apatite thin films on silicate surfaces. The Journal of Physical Chemistry B 107(1), 1-3
    • French, S. A., Sokol, A. A., Bromley, S. T., Catlow, C. R. A., Rogers, S. C., Sherwood, P. (2003). Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding. The Journal of Chemical Physics 118(1), 317-320
    • French, S. A., Sokol, A. A., Bromley, S. T., Catlow, C. R. A., Sherwood, P. (2003). Identification and characterization of active sites and their catalytic processes - the Cu/ZnO methanol catalyst. Topics in Catalysis 24(1-4), 161-172
    • Grau-Crespo, R., de Leeuw, N. H., Catlow, C. R. A. (2003). Cation distribution and magnetic ordering in FeSbO4. Journal of Materials Chemistry 13(12), 2848-2850
    • Johnson, M., O'Connor, D., Barnes, P., Catlow, C. R. A., Owens, S. L., Sankar, G., Bell, R., Teat, S. J., Stephenson, R. (2003). Cation exchange, dehydration, and calcination in clinoptilolite: In Situ X-ray diffraction and computer modeling. The Journal of Physical Chemistry B 107(4), 942-951 doi:10.1021/jp021672.
    • Kganyago, K. R., Ngoepe, P. E., Catlow, C. R. A. (2003). Ab initio calculation of the voltage profile for LiC6. 159(1-2), 21-23
    • Kganyago, K. R., Ngoepe, P. E., Catlow, C. R. A. (2003). Voltage profile, structural prediction, and electronic calculations for MgxMo6S8. Physical Review B 67(10), 104103-104103
    • Meneau, F., Cristol, S., Sankar, G., Dolbnya, I. P., Bras, W., Catlow, C. R. A., Thomas, J. M., Greaves, G. N. (2003). In situ study of the formation of CdS nanoparticles by small-angle X-ray scattering. Journal of Applied Crystallography 36(1), 718-721
    • Meneau, F., Sankar, G., Morgante, N., Cristol, S., Catlow, C. R. A., Thomas, J. M., Greaves, G. N. (2003). Characterization of zinc oxide nanoparticles encapsulated into zeolite-Y: An in-situ combined X-ray diffraction, XAFS, and SAXS study. 199, 499-503
    • Meneau, F., Sankar, G., Morgante, N., Winter, R., Catlow, C. R. A., Greaves, G. N., Thomas, J. M. (2003). Following the formation of nanometer-sized clusters by time-resolved SAXS and EXAFS techniques. Faraday Discussions
    • Saadoune, I., Catlow, C. R. A., Cora, F. (2003). Site ordering of dopant ions in microporous aluminophosphates - size effects. 59(2-3), 161-165
    • Saadoune, I., Cora, F., Alfredsson, M., Catlow, C. R. A. (2003). Computational study of the structural and electronic properties of dopant ions in microporous AlPOs. 2. Redox catalytic activity of trivalent transition metal ions. The Journal of Physical Chemistry B 107(13), 3012-3018
    • Saadoune, I., Cora, F., Catlow, C. R. A. (2003). Computational study of the structural and electronic properties of dopant ions in microporous AlPOs. 1. Acid catalytic activity of divalent metal ions. The Journal of Physical Chemistry B 107(13), 3003-3011
    • Sanchez-Sanchez, M., Sankar, G., Simperler, A., Bell, R. G., Catlow, C. R. A., Thomas, J. M. (2003). The extremely high specificity of N-methyldicyclohexylamine for the production of the large-pore microporous AFI material. Catalysis Letters 88(3-4), 163-167
    • Sankar, G., Thomas, J. M., Catlow, C. R. A., Barker, C. M., Gleeson, D., Kaltsoyannis, N. (2003). The three-dimensional structure of the titanium-centered active site during steady-state catalytic epoxidation of alkenes. The Journal of Physical Chemistry B 107(8), 1932-1932
    • Sankar, G., Thomas, J. M., Catlow, C. R. A., Barker, C. M., Gleeson, D., Kaltsoyannis, N. (2003). The three-dimensional structure of the titanium-centred active site during steady-state catalytic epoxidation of alkenes. The Journal of Physical Chemistry B 107(8), 1932-1932
    • Sankar, G., Wyles, J. K., Catlow, C. R. A. (2003). On the nature and location of organic template molecules and their effect on the stability and redox properties of microporous CoAlPO-34 catalyst. Topic in Catalysis 24(1-4), 173-184
    • Sherwood, P., de Vries, A. H., Guest, M. F., Schreckenbach, G., Catlow, C. R. A., French, S. A., Sokol, A. A., Bromley, S., Thiel, W., Turner, A. J., Billete, S., Terstegen, F., Thiel, S., Kendrick, J., Rogers, S. C., Casci, J., Watson, M., King, F., Karlsen, E., Sjovoll, M., Fahmi, A., Schafer, A., Lennartz, C. (2003). QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis. Journal of Molecular Structure: THEOCHEM 632, 1-28 doi:10.1016/s0166-1280(03)00285-9.
    • Spano, E., Hamad, S., Catlow, C. R. A. (2003). Computational evidence of bubble ZnS clusters. The Journal of Physical Chemistry B 107(38), 10337-10340
    • Takada, A., Catlow, C. R. A., Price, G. D. (2003). 'Computer synthesis' of B2O3 polymorphs. Physics and Chemistry of Glasses 44, 147-149
    • Takada, A., Catlow, C. R. A., Price, G. D. (2003). Computer synthesis' of B2O3 polymorphs. Physics and Chemistry of Glasses 44(2), 147-149
    • Woodley, S. M., Battle, P. D., Gale, J. D., Catlow, C. R. A. (2003). In situ study of the formation of CdS nanoparticles by small-angle X-ray scattering. Chemistry of Materials 15(8), 1669-1675
    • Woodley, S. M., Gale, J. D., Battle, P. D., Catlow, C. R. A. (2003). Oxygen ion migration in orthorhombic LaMnO3-delta. The Journal of Chemical Physics 119(18), 9737-9744
    • Wright, K., Ed Catlow, C. R. A. (2003). Modelling point defects and diffusion in Earth material. Computational Materials Science NATO S

    2002

    • Alfredsson, M., Catlow, C. R. A. (2002). A comparison between metal supported c-ZrO2 and CeO2. Physical Chemistry Chemical Physics 4(24), 6100-6108
    • Alfredsson, M., Catlow, C. R. A., Paulidou, A., et, A. (2002). Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3{001} surface. Chemical Communications 3, 2128-2129
    • Barker, C. M., Gleeson, D., Kaltsoyannis, N., Catlow, C. R. A., Sankar, G., Thomas, J. M. (2002). On the structure and coordination of the oxygen-donating species in Ti up arrow MCM-41/TBHP oxidation catalysts: a density functional theory and EXAFS study. Physical Chemistry Chemical Physics 4(7), 1228-1240 doi:10.1039/B104735N. Publisher URL
    • Barker, C. M., Gleeson, D., Kaltsoyannis, N., Catlow, C. R. A., Sankar, G., Thomas, J. M. (2002). On the structure and coordination of the oxygen-donating species in Ti-MCM-41/TBHP oxidation catalysts: a density functional theory and EXAFS study. Physical Chemistry Chemical Physics 4(7), 1228-1240
    • Braithwaite, J. S., Sushko, P. V., Wright, K., Catlow, C. R. A. (2002). Hydrogen defects in Forsterite: A test case for the embedded cluster method. The Journal of Chemical Physics 116(6), 2628-2635 doi:10.1063/1.1433465.
    • Catlow, C. R. A. (2002). New science from high-performance computing: an introduction. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 360(1795), 1075-1078
    • Coombes, D. S., Catlow, C. R. A., Gale, J. D., Hardy, M. J., Saunders, M. R. (2002). Theoretical and experimental investigations on the morphology and pharmaceutical crystals. Journal of Pharmaceutical Sciences 91(7), 1652-1658
    • Cora, F., Saadoune, I., Catlow, C. R. A. (2002). Lewis acidity in transition-metal-doped microporous aluminophosphates. Angewandte Chemie International Edition 41(24), 4677-4680 doi:10.1002/anie.200290013.
    • Cora, F., Sankar, G., Catlow, C. R. A., Thomas, J. M. (2002). Electronic state and three-dimensional structure of Mn(III) active sites in manganese-containing aluminophosphate molecular sieve catalysts for the oxyfunctionalisation of alkanes. Chemical Communications (7), 734-735 doi:10.1039/b110017c.
    • French, S. A., Catlow, C. R. A., Oldman, R. J. R., S C Axon, S. A. (2002). Solubility of cerium in LaCoO3-influence on catalytic activity. Chemical Communications (22), 2706-2707
    • French, S. A., Sokol, A. A., Bromley, S. T., Catlow, C. R. A., Rogers, S. C., King, F., Sherwood, P. (2002). An embedding approach to surface reactions on multicomponent metal/metal oxide catalysts. 223(PN Part 2), C32-C32
    • Morrison, G., Chadwick, A. V., Catlow, C. R. A. (2002). Computational studies of the structural and transport properties of the cellulose-water-amine oxide system. Physical Chemistry Chemical Physics 4(14), 3407-3414
    • Niemeyer, D., Williams, D. E., Smith, P., Pratt, K. F. E., Slater, B., Catlow, C. R. A., Stoneham, A. M. (2002). Experimental and computational study of the gas-sensor behaviour and surface chemistry of the solid-solution Cr2-xTixO3 (x <= 0.5). Journal of Materials Chemistry 12(3), 667-675 doi:10.1039/b106554h.
    • Ojo, S. A., Slater, B., Catlow, C. R. A. (2002). Computer simulation of calcite growth inhibition: A study of monophosphonate interaction with calcite. Molecular Simulation 28(6-7), 591-606
    • Pereira, J. C. G., Catlow, C. R. A., Price, G. D. (2002). Molecular dynamics simulation of methanolic and ethanolic silica-based sol-gel solutions at ambient temperature and pressure. The Journal of Physical Chemistry A 106, 130-148
    • Sastre, G., Catlow, C. R. A., Corma, A. (2002). Influence of the intermolecular interactions on the mobility of heptane in the supercages of MCM-22 zeolite. A molecular dynamics study. The Journal of Physical Chemistry B 106(5), 956-962
    • Sayle, D. C., Catlow, C. R. A., Dulamita, N., Healy, M. J. F., Maicaneanu, S. A., Slater, B., Watson, G. W. (2002). Modelling oxide thin films. Molecular Simulation 28(6-7), 683-725
    • Slater, B., Catlow, C. R. A., Liu, Z., Ohsuna, T., Terasaki, O., Camblor, M. A. (2002). Surface structure and crystal growth of zeolite Beta C. Angewandte Chemie International Edition 41(7), 1235-1239 doi:10.1002/1521-3773(20020402)41:7<1235::AID-ANIE1235>3.0.CO;2-R.
    • Sokol, A. A., Catlow, C. R. A., Garces, J. M., Kuperman, A. (2002). Local states in microporous silica and aluminum silicate materials. 1. Modeling structure, formation, and transformation of common hydrogen containing defects. The Journal of Physical Chemistry B 106(24), 6163-6177
    • Thomas, J. M., Catlow, C. R. A., Sankar, G. (2002). Determining the structure of active sites, transition states and intermediates in heterogeneously catalysed reactions. Chemical Communications (24), 2921-2925
    • Whitmore, L., Sokol, A. A., Catlow, C. R. A. (2002). Surface structure of zinc oxide (1010), using an atomistic, semi-infinite treatment. Surface Science 498(1-2), 135-146
    • Wilson, D. J., French, S. A., Catlow, C. R. A. (2002). Computational studies of intrinsic defects in silver chloride. 157(6-12), 857-861
    • Zenonos, C., Sankar, G., Cora, F., Lewis, D. W., Pankhurst, Q. A., Catlow, C. R. A., Thomas, J. M. (2002). On the nature of iron species in iron substituted aluminophosphates. Physical Chemistry Chemical Physics 4(21), 5421-5429

    2001

    • Attfield, M. P., Catlow, C. R. A., Sokol, A. A. (2001). True structure of trigonal bipyramidal SiO4F- species in siliceous zeolites. Chemistry of Materials 13(12), 4708-4713
    • Bromley, S. T., Sankar, G., Catlow, C. R. A., Maschmeyer, T., Johnson, B. F. G., Thomas, J. M. (2001). New insights into the structure of supported bimetallic nanocluster catalysts prepared from carbonylated precursors: a combined density functional theory and EXAFS study. Chemical Physics Letters 340(5-6), 524-530
    • Bromley, S. T., Sankar, G., Catlow, C. R. A., Thomas, J. M., Maschmeyer, T. (2001). Bimetallic clusters supported on mesoporous silica: the effects of support interactions on cluster morphology. Microporous and Mesoporous Materials 44, 395-399
    • Bull, C. L., Mortimer, R., Sankar, G., Gleeson, D., Catlow, C. R. A., Wood, I. G., Price, G. D. (2001). Structural & physical properties of the binary transition metal-containing perovskite La2CoMnO6. Synthetic Metals 121, 1467-1468
    • Catlow, C. R. A., Chadwick, A. V., Morrison, G. (2001). Transport and structural properties of the poly(ethylene oxide) lithium triflate polymer electrolyte. Radiaton Effects and Defects in Solids 156(1-4), 331-340
    • Cora, F., Catlow, C. R. A. (2001). Ionicity and framework stability of crystalline aluminophosphates. The Journal of Physical Chemistry B 105(42), 10278-10281 doi:10.1021/jp0107053.
    • Cora, F., Catlow, C. R. A., D'Ercole, A. (2001). Acid and redox properties of co-substituted aluminium phosphates. Journal of Molecular Catalysis A: Chemical 166(1), 87-99
    • Cora, F., Catlow, C. R. A., Lewis, D. W. (2001). Design of microporous transition metal oxide catalysts and investigation of their synthesis conditions. Journal of Molecular Catalysis A: Chemical 166, 464-468
    • Cora, F., Catlow, C. R. A., Lewis, D. W. (2001). Design of microporous transition metal oxide catalysts and investigation of their synthesis conditions. Journal of Molecular Catalysis A: Chemical 166(1), 123-134
    • Ferrari, E. S., Roberts, K. J., Thomson, G. B., Gale, J. D., Catlow, C. R. A. (2001). Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations. ACTA CRYSTALLOGRAPHICA SECTION A 57(Part 3), 264-271
    • French, S. A., Catlow, C. R. A. (2001). Molecular mechanics simulations of charge-transfer molecular superconductors. Journal of Materials Chemistry 2001(2102), 2107-
    • French, S. A., Sokol, A. A., Bromley, S. T., Catlow, C. R. A., Rogers, S. C., King, F., Sherwood, P. (2001). From CO2 to methanol by hybrid QM/MM embedding. Angewandte Chemie International Edition 40(23), 4437-+
    • Ojo, S. A., Whitmore, L., Slater, B., Catlow, C. R. A. (2001). Understanding nucleation and growth using computer simulation. Solid State Sciences 3(7), 821-826
    • Pereira, J. C. G., Catlow, C. R. A., Price, G. D. (2001). Molecular dynamics simulation of liquid H2O, MeOH, EtOH, Si(OMe)(4), and Si(OEt)(4), as a function of temperature and pressure. The Journal of Physical Chemistry A 105(10), 1909-1925
    • Pereira, J. C. G., Catlow, C. R. A., Price, G. D. (2001). Molecular dynamics simulation of liquid HO, MeOH, EtOH, Si(OMe), and Si(OEt), as a function of temperature and pressure. Journal of Physical Chemistry A 105, 1909-1925
    • Sankar, G., Gleeson, D., Catlow, C. R. A., Thomas, J. M., Smith, A. D. (2001). The architecture of Mg(II) centres in MAPO-36 solid acid catalysts. Journal of Synchrotron Radiation 8(Part 2), 625-627
    • Sankar, G., Muncaster, G., Gleeson, D., Catlow, C. R. A., Thomas, J. M., Mosselmans, J. F. W., Harvey, I., Dent, A. J. (2001). Effect of Si(IV) substitution on the stability of microporous ZnAPSO-44 solid acid catalysts: a combined XAS/XRD study. Journal of Synchrotron Radiation 8(Part 2), 622-624
    • Sankar, G., Thomas, J. M., Catlow, C. R. A., Barker, C. M., Gleeson, D., Kaltsoyannis, N. (2001). he three-dimensional structure of the titanium-centered active site during steady-state catalytic epoxidation of alkenes. The Journal of Physical Chemistry B 105(38), 9028-9030
    • Sankar, G., Thomas, J. M., Catlow, C. R. A., Barker, C. M., Gleeson, D., Kaltsoyannis, N. (2001). The three-dimensional structure of the titanium-centered active site during steady-state catalytic epoxidation of alkenes. The Journal of Physical Chemistry B 105(38), 9028-9030 doi:10.1021/jp011979t. Publisher URL
    • Walton, R. I., Millange, F., O'Hare, D., Davies, A. T., Sankar, G., Catlow, C. R. A. (2001). An in situ energy-dispersive X-ray diffraction study of the hydrothermal crystallization of zeolite A. 1. Influence of reaction conditions and transformation into sodalite. The Journal of Physical Chemistry B 105(1), 83-90
    • Woodley, S. M., Battle, P. D., Catlow, C. R. A., Gale, J. D. (2001). Development of a new interatomic potential for the modeling of ligand field effects. The Journal of Physical Chemistry B 105(29), 6824-6830
    • Zenonos, C., Beale, A., Sankar, G., Lewis, D. W., Thomas, J. M., Catlow, C. R. A. (2001). Structure of Fe(III) sites in Iron substituted aluminophosphates: a computational and X-ray spectroscopic investigation. Studies in Surface Science and Catalysis 135(14), 39-

    2000

    • Braithwaite, J. S., Catlow, C. R. A., Gale, J. D., Harding, J. H., Ngeope, P. E. (2000). Calculated cell discharge curve for lithium batteries with a V2O5 cathode. Journal of Materials Chemistry 10, 239-
    • Braithwaite, J. S., Catlow, C. R. A., Harding, J. H., Gale, J. D. (2000). A computational study of the high voltage LixCoyMn4-yO8 cathode material. Physical Chemistry Chemical Physics 2, 3841-
    • Bromley, S. T., French, S. A., Sokol, A. A., Sushko, P. V., Catlow, C. R. A. (2000). Application of Density Functional Theory in Solid State Chemistry. Recent Advances in Density Functional Methods. ( Vol. 1, part 3 pp.45-66). World Scientific Publishing Co..
    • Catlow, C. R. A., Cora, F., Sokol, A. A. (2000). Electron spin localisation and correlation effects for point defects in semi-ionic solids. COMPUTATIONAL MATERIALS SCIENCE 17(2-4), 312-318
    • Cora, F., Catlow, C. R. A. (2000). QM study on transition metal perovskites. In Bortsel, G. (Ed.). Defects and Surface-Induced Effects in Advanced Perovskites ( pp.175-). Kluwer Academic Publisher, the Netherlands.
    • Cora, F., Catlow, C. R. A. (2000). Quantum mechanical investigations on the insertion compounds of early transition metal oxides. Physica Status Solidi (B) 217(1), 577-598
    • Ruiz-Salvador, A. R., Gomez, A., Lewis, D. W., Catlow, C. R. A., Rodriguez-Albelo, L. M., Montero, L., Rodriguez-Fuentes, G. (2000). Clinoptilolite-heulandite polymorphism: structural features from computer simulation. Physical Chemistry Chemical Physics 2(8), 1803-1813
    • Sayle, D. C., Catlow, C. R. A., Harding, J. H., Healy, M. J. F., Maicaneanu, S. A., Parker, S. C., Slater, B., Watson, G. W. (2000). Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces. Journal of Materials Chemistry 10, 1315-
    • Slater, B., Catlow, C. R. A., Williams, D. E., Stoneham, A. M. (2000). Dissociation of O-2 on the reduced SnO2 (110) surface. Chemical Communications (14), 1235-1236
    • Sokol, A. A., Catlow, C. R. A., Garces, J. M., Kuperman, A. (2000). Computational investigation into the origins of Lewis acidity in zeolites. Advanced Materials 12(23), 1801-1805
    • Sushko, P. V., Shluger, A. L., Baetzold, R. C., Catlow, C. R. A. (2000). Embedded cluster calculations of metal complex impurity defects: properties of the iron cyanide in NaCl. Journal of Physics: Condensed Matter 12(38), 8257-8266 doi:10.1088/0953-8984/12/38/303.
    • Sushko, P. V., Shluger, A. L., Catlow, C. R. A. (2000). Relative energies of surface and defect states: ab initio calculations for the MgO(001) surface. Surface Science 450(3), 153-170 doi:10.1016/S0039-6028(00)00290-9.
    • Turner, J. F. C., Benmore, C. J., Barker, C. M., Kaltsoyannis, N., Thomas, J. M., David, W. I. F., Catlow, C. R. A. (2000). Probing the nature of acetylene bound to the active site of a NiNa-zeolite Y catalyst by in situ neutron scattering. The Journal of Physical Chemistry B 104, 7570-7573 doi:10.1021/jp0017994. Publisher URL
    • Whitmore, L., Slater, B., Catlow, C. R. A. (2000). Adsorption of benzene at the hydroxylated (111) external surface of faujasite. Physical Chemistry Chemical Physics 2(23), 5354-5356

    1999

    • Braithwaite, J. S., Catlow, C. R. A., Gale, J. S., Harding, J. H. (1999). Lithium intercalation into vanadium pentoxide: a theoretical study. Chemistry of Materials 11, 1990-
    • Catlow, C. R. A. (1999). Disorder and defects in solids. In Wright, K., Catlow, R. (Eds.). Microscopic properties and processes in Minerals ( pp.299-322). Kluwer Academic Publishers.
    • Catlow, C. R. A., Sankar, G. (1999). Synchrotron radiation and solid state science. In Wright, K., Catlow, R. (Eds.). Microscopic properties and processes in Minerals ( pp.145-176). Kluwer Academic Publishers.
    • Cora, F., Catlow, C. R. A. (1999). QM investigations on perovskite-structured transition metal oxides: bulk, surfaces and interfaces. Faraday Discussions 114(114), 421-442
    • Gale, J. D., Catlow, C. R. A., Gillan, M. J. (1999). A density functional study of Ti/MgCl2-supported Ziegler-Natta catalysts. Topics Catalysts 9, 235-
    • Gennard, S., Cora, F., Catlow, C. R. A. (1999). Comparison of the bulk and surface properties of ceria and zirconia by ab initio investigations. The Journal of Physical Chemistry B 103(46), 10158-10170
    • Vocadlo, L., Price, G. D. (1999). The modelling of bulk diffusion in solids. In Wright, K., Catlow, R. (Eds.). Microscopic properties and processes in Minerals ( pp.323-326). Kluwer Academic Publishers.
    • Vocadlo, L., Price, G. D. (1999). The theory and simulation of the melting of minerals. In Wright, K., Catlow, R. (Eds.). Microscopic properties and processes in Minerals ( pp.561-576). Kluwer Academic Publishers.

    1998

    • Catlow, C. R. A., Bell, R. G., Gale, J. D., Lewis, D. W., Sayle, D. C., Sinclair, P. E. (1998). An introduction to molecular heterogeneous catalysis. In Derouane, E., Haber, J., Lemos, F., Ribeiro, F. R., Guisnet, M. (Eds.). Catalytic activation and functionalisation of light alkanes. Advances and challenges ( pp.189-214). Dordrecht Kluwer.
    • Catlow, C. R. A., Coombes, D. S., Lewis, D. W., Pereira, J. C. G. (1998). Computer modeling of nucleation, growth, and templating in hydrothermal synthesis. Chemistry of Materials 10, 3249-3265
    • Cor,, F,, Lewis,, D, W., Catlow,, C, R. A. (1998). De novo design of microporous transition metal oxides. Chemical Communications , 1943-1944
    • Cora, F., Catlow, C. R. A. (1998). The importance of steric effects in the insertion compounds of transition metal oxides. SOLID STATE IONICS 112(1-2), 131-135
    • Konigstein, M., Cora, F., Catlow, C. R. A. (1998). An ab initio Hartree-Fock study of the energies of mixing of MnO-NiO, MgO-MnO, and CaO-MnO solid solutions. Journal of Solid State Chemistry 137(2), 261-275
    • Ruiz-Salvador, A. R., Lewis, D. W., Rubayo-Soneira, J., Rodr guez-Fuentes, G., Sierra, L. R., Catlow, C. R. A. (1998). Aluminum distribution in low Si/Al zeolites: Dehydrated Na-clinoptilolite. The Journal of Physical Chemistry B 102, 8417-8425
    • Sankar, G., Wyles, J. K., Jones, R. H., Thomas, J. M., Catlow, C. R. A., Lewis, D. W., Clegg, W., Coles, S. J., Teat, S. J. (1998). Structure of templated microcrystalline DAF-5 (Co0.28Al0.72PO4C10H20N2) determined by synchrotron-based diffraction methods. Chemical Communications , 117-118

    1997

    • Cora, F., Catlow, C. R. A. (1997). Quantum-mechanical investigations of transition metal oxides. In Winkler, B. (Ed.). How can ab initio calculations be an effective tool for the study of mineral properties ( ). Christian-Albrechts-Universitat, Kiel.
    • Cora, F., Catlow, C. R. A. (1997). Supported oxide overlayers: A link between macroscopic and microscopic properties. Journal of Molecular Catalysis A: Chemical 119(1-3), 57-67
    • Cora, F., Patel, A., Harrison, N. M., Dovesi, R., Catlow, C. R. A. (1997). An ab initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide. Journal of the American Chemical Society 118(48), 12174-12182
    • Cora, F., Patel, A., Harrison, N. M., Roetti, C., Catlow, C. R. A. (1997). An ab initio Hartree-Fock study of alpha-MoO3. JOURNAL OF MATERIALS CHEMISTRY 7(6), 959-967
    • Cora, F., Stachiotti, M. G., Catlow, C. R. A., Rodriguez, C. O. (1997). Transition metal oxide chemistry: Electronic structure study of WO3, ReO3, and NaWO3. The Journal of Physical Chemistry B 101(20), 3945-3952
    • PEREIRA, J. C. G., CATLOW, C. R. A., PRICE, G. D., Almeida, R. M. (1997). Atomistic modeling of silica based sol-gel processes. Journal of Sol-Gel Science and Technology 8(1-3), 55-58
    • Stachiotti, M. G., Cora, F., Catlow, C. R. A., Rodriguez, C. O. (1997). First-principles investigation of ReO3 and related oxides. Physical Review B 55(12), 7508-7514
    • Takada, A., CATLOW, C. R. A., PRICE, G. D., Hayward, C. L. (1997). Periodic ab initio Hartree-Fock study of trigonal and orthorhombic phases of boric oxides. Physics and Chemistry of Minerals 24(6), 423-431

    1996

    • Rohl, A. L., Gay, D. H., Davey, R. J., Catlow, C. R. A. (1996). Interactions at the organic/inorganic interface: Molecular modeling of the interaction between diphosphonates and the surfaces of barite crystals. J AM CHEM SOC 118(3), 642-648

    1995

    • George, A. R., Catlow, C. R. A. (1995). An investigation into the effects of ion incorporation on the electronic structure of silicate fragments via ab initio computational techniques. CHEM PHYS LETT 247(4-6), 408-417