Yr Athro Syr Richard Catlow

2023

• Sharma, P., Sharma, M., Dearg, M., Wilding, M., Slater, T. J. A. and Catlow, C. R. A. 2023. Cd/Pt precursor solution for solar H 2 production and in situ photochemical synthesis of Pt single‐atom decorated CdS nanoparticles. Angewandte Chemie International Edition, article number: e202301239. (10.1002/anie.202301239)
• Delarmelina, M., Dlamini, M., Pattisson, S., Davies, P. R., Hutchings, G. and Catlow, C. 2023. The effect of dissolved chlorides on the photocatalytic degradation properties of titania in wastewater treatment. Physical Chemistry Chemical Physics 25, pp. 4161-4176. (10.1039/D2CP03140J)
• Edwards, P. P., Pyper, N. C., Jie, X., Slocombe, D. R., Catlow, C. R. A., Islam, M. S. and Dobson, P. J. 2023. Orbital-selective hole and hole-pair formation and Bose condensation in high-temperature superconductors. Journal of Solid State Chemistry 317(Part A), article number: 123529. (10.1016/j.jssc.2022.123529)
• Abdul Nasir, J. et al. 2023. Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over cu-cha zeolite. Journal of the American Chemical Society 145, pp. 247-259. (10.1021/jacs.2c09823)
• Zhang, X. et al. 2023. Toward a consistent prediction of defect chemistry in ceo2. Chemistry of Materials 35(1), pp. 207-227. (10.1021/acs.chemmater.2c03019)

2022

• Zhang, M. et al. 2022. Designed TiS2 nanosheets for efficient electrocatalytic reductive amination of biomass-derived furfurals. Green Chemistry 24(24), pp. 9570-9578. (10.1039/D2GC03234A)
• Ortiz-Roldan, J. M. et al. 2022. Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 478(2266), article number: 20220201. (10.1098/rspa.2022.0201)
• Nieva de la Hidalga, A., Goodall, J., Catlow, R., Anyka, C. and Matthews, B. 2022. A portal for indexing distributed FAIR digital objects for catalysis research. Research Ideas and Outcomes 8, article number: e95770. (10.3897/rio.8.e95770)
• Sharma, P., Slater, T. J. A., Sharma, M., Bowker, M. and Catlow, C. R. A. 2022. Enhanced H2O2 production via photocatalytic O2 reduction over structurally-modified poly(heptazine imide). Chemistry of Materials 34(12), pp. 5511-5521. (10.1021/acs.chemmater.2c00528)
• Liu, T., Zhang, X., Guan, J., Catlow, C. R. A., Walsh, A., Sokol, A. A. and Buckeridge, J. 2022. Insight into the Fergusonite–Scheelite phase transition of ABO4-type oxides by density functional theory: a case study of the subtleties of the ground state of BiVO4. Chemistry of Materials 34(12), pp. 5334–5343. (10.1021/acs.chemmater.1c04417)
• Lawes, N. et al. 2022. Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts.. Faraday Discussions (10.1039/D2FD00119E)
• Khan, A. Z. et al. 2022. A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces. Royal Society Open Science 9(3), article number: 211516. (10.1098/rsos.211516)
• Bowker, M. et al. 2022. The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol. ACS Catalysis 12(9), pp. 5371-5379. (10.1021/acscatal.2c00552)
• Nieva de la Hidalga, A. et al. 2022. A workflow demonstrator for processing catalysis research data. Data Intelligence 4(2), pp. 455-470. (10.1162/dint_a_00143)
• Kowalec, I., Kabalan, L., Catlow, C. R. A. and Logsdail, A. J. 2022. A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics 24(16), pp. 9360-9373. (10.1039/D2CP01019D)
• Silveri, F., Quesne, M. G., Viñes, F., Illas, F., Catlow, C. R. A. and de Leeuw, N. H. 2022. Catalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a computational study. Journal of Physical Chemistry C 126(11), pp. 5138–5150. (10.1021/acs.jpcc.1c10180)
• Crawley, J. W. M. et al. 2022. Heterogeneous trimetallic nanoparticles as catalysts. Chemical Reviews 122(6), pp. 6795-6849. (10.1021/acs.chemrev.1c00493)
• Nieva de la Hidalga, A., Goodall, J., Anyika, C., Matthews, B. and Catlow, C. R. A. 2022. Designing a data infrastructure for catalysis science aligned to FAIR data principles. Catalysis Communications 162, article number: 106384. (10.1016/j.catcom.2021.106384)
• Delarmelina, M., Carneiro, J. W. d. M., Catlow, C. R. A. and Bühl, M. 2022. Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds. Catalysis Communications 162, article number: 106385. (10.1016/j.catcom.2021.106385)

2021

• Hou, Q. et al. 2021. The interplay of interstitial and substitutional copper in zinc oxide. Frontiers in Chemistry 9, article number: 780935. (10.3389/fchem.2021.780935)
• Negahdar, L. et al. 2021. Elucidating the significance of copper and nitrate speciation in Cu-SSZ-13 for N2O formation during NH3-SCR. ACS Catalysis 11(21), pp. 13091–13101. (10.1021/acscatal.1c03174)
• Catlow, C. R. A. 2021. Operando structural science of functional materials. IUCrJ 8(5), pp. 703-704. (10.1107/S2052252521008393)
• McMillan, P. F., Wilding, M. C., Catlow, C. R. A. and Bras, W. 2021. Preface to the JPCM special issue on intense radiation sources in condensed matter and materials physics. Journal of Physics: Condensed Matter 33(39), article number: 390401. (10.1088/1361-648X/ac1301)
• Nasrallah, A., Engel, J., Catlow, C. R. A. and Willock, D. J. 2021. Density functional theory study of the partial oxidation of methane to methanol on Au and Pd surfaces. Journal of Physical Chemistry C 125(34), pp. 18770–18785. (10.1021/acs.jpcc.1c06206)
• Matam, S. K., Catlow, C. R. A., Silverwood, I. P. and O'Malley, A. J. 2021. Methanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study. Topics in Catalysis 64, pp. 699-706. (10.1007/s11244-021-01450-z)
• Zhang, R., Chutia, A., Sokol, A. A., Chadwick, D. and Catlow, C. R. A. 2021. A computational investigation of the adsorption of small copper clusters on the CeO2(110) surface. Physical Chemistry Chemical Physics 35(23), pp. 19329-19342. (10.1039/D1CP02973H)
• Greer, A. J. et al. 2021. Combined experimental and theoretical study of the competitive absorption of CO2 and NO2 by a superbase ionic liquid. ACS Sustainable Chemistry and Engineering 9(22), pp. 7578–7586. (10.1021/acssuschemeng.1c01451)
• Sainna, M. et al. 2021. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 229, pp. 108-130. (10.1039/D0FD00005A)
• Laassiri, S., Zeinalipour-Yazdi, C. D., Bion, N., Catlow, C. R. A. and Hargreaves, J. S. J. 2021. Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis. Faraday Discussions 229, pp. 281-296. (10.1039/C9FD00131J)
• Decarolis, D. et al. 2021. Spatial profiling of a Pd/Al2O3 catalyst during selective ammonia oxidation. ACS Catalysis 11, pp. 2141–2149. (10.1021/acscatal.0c05356)
• Sarma, P. J., Dowerah, D., Gour, N. K., Logsdail, A. J., Catlow, C. R. A. and Deka, R. 2021. Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 cluster. Physical Chemistry Chemical Physics 23(1), pp. 204-210. (10.1039/D0CP04472E)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. A. 2021. A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science 8(11), article number: 210952. (10.1098/rsos.210952)
• Phaahla, T. M., Sokol, A. A., Catlow, C. R. A., Woodley, S. M., Ngoepe, P. E. and Chauke, H. R. 2021. The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study. South African Journal of Chemistry 74, pp. 17–22. (10.17159/0379-4350/2021/v74a4)

2020

• Woodley, S. M., Day, G. M. and Catlow, R. 2020. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378(2186), article number: 20190600. (10.1098/rsta.2019.0600)
• Matam, S. K. et al. 2020. Investigation of MoOx/Al2O3 under cyclic operation for oxidative and non-oxidative dehydrogenation of propane. Catalysts 10(12), article number: 1370. (10.3390/catal10121370)
• Higham, M. D., Mora-Fonz, D., Sokol, A. A., Woodley, S. M. and Catlow, C. R. A. 2020. Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000[1]) surfaces†. Journal of Materials Chemistry A: materials for energy and sustainability 8(43), pp. 22840-22857. (10.1039/D0TA08351H)
• Nasir, J. A., Rehman, Z. u., Shah, S. N. A., Khan, A., Butler, I. S. and Catlow, C. R. A. 2020. Recent developments and perspectives in CdS-based photocatalysts for water splitting. Journal of Materials Chemistry A 8(40), pp. 20752-20780. (10.1039/D0TA05834C)
• Venezia, B. et al. 2020. Silicon microfabricated reactor for operando XAS/DRIFTS studies of heterogeneous catalytic reactions. Catalysis Science and Technology 10(23), pp. 7842-7856. (10.1039/D0CY01608J)
• Catlow, C. R. A. 2020. Computational modelling as a tool in structural science. IUCrJ 7(5), pp. 778-779. (10.1107/S2052252520011793)
• Kang, L. et al. 2020. Design, identification and evolution of surface ruthenium (II/III) single-site for CO activation. Angewandte Chemie International Edition (10.1002/anie.202008370)
• Catlow, C. R. A., Wells, P. and Gianolio, D. 2020. Synchrotron radiation techniques in catalytic science. Physical Chemistry Chemical Physics 22(34), pp. 18745-18746. (10.1039/D0CP90186E)
• Mora-Fonz, D., Schön, J. C., Prehl, J., Woodley, S. M., Catlow, C. R. A., Shluger, A. L. and Sokol, A. A. 2020. Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Journal of Materials Chemistry A 8(28), pp. 14054-14061. (10.1039/D0TA03667F)
• Catlow, C. R., Davidson, M., Hutchings, G. J. and Mulholland, A. 2020. Science to enable the circular economy. Philosophical Transactions of the Royal Society A: Mathematical Physical and Engineering Sciences 378(2176) (10.1098/rsta.2020.0060)
• O'Malley, A. J., García Sakai, V., Dimitratos, N., Jones, W., Catlow, C. and Parker, S. F. 2020. Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 378(2176), article number: 20200063. (10.1098/rsta.2020.0063)
• Matam, S. K., Nastase, S. A. F., Logsdail, A. J. and Catlow, C. R. A. 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11(26), pp. 6805-6814. (10.1039/D0SC01924K)
• Higham, M., Quesne, M. G. and Catlow, C. R. A. 2020. Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces. Dalton Transactions 49(25), pp. 8478–8497. (10.1039/D0DT00754D)
• O'Malley, A. J., Logsdail, A. J., Sokol, A. . A. and Catlow, C. R. A. 2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188, pp. 235-255. (10.1039/C6FD00010J)
• Dervin, D., O'Malley, A. J., Falkowska, M., Chansai, S., Silverwood, I. P., Hardacre, C. and Catlow, C. R. A. 2020. Probing the dynamics and structure of confined benzene in MCM-41 based catalysts. Physical Chemistry Chemical Physics 22(20), pp. 11485-11489. (10.1039/D0CP01196G)
• Xie, B. et al. 2020. Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina. Nature Communications 11, article number: 1615. (10.1038/s41467-020-15445-z)
• Delarmelina, M., Quesne, M. G. and Catlow, C. R. A. 2020. Modelling the bulk properties of ambient pressure polymorphs of zirconia. Physical Chemistry Chemical Physics 22(12), pp. 6660-6676. (10.1039/D0CP00032A)
• Engel, J., Schwartz, E., Catlow, R. C. A. and Roldan, A. 2020. The influence of oxygen vacancy position and Ce3+ ion localisation on the properties of small gold clusters supported on CeO2-x(111). Journal of Materials Chemistry A: materials for energy and sustainability 8(31), pp. 15193-16026. (10.1039/D0TA01398F)
• Minova, I. B. et al. 2020. Effects of crystal size on methanol to hydrocarbon conversion over single crystals of ZSM-5 studied by synchrotron infrared microspectroscopy. Physical Chemistry Chemical Physics 22(34), pp. 18849-18859. (10.1039/D0CP00704H)
• Greenaway, A. G. et al. 2020. Detection of key transient Cu intermediates in SSZ-13 during NH3-SCR deNOx by modulation excitation IR spectroscopy. Chemical Science 11(2), pp. 447-455. (10.1039/C9SC04905C)
• Campisi, S. et al. 2020. DFT-assisted spectroscopic studies on the coordination of small ligands to palladium: from isolated ions to nanoparticles. Journal of Physical Chemistry C 124(8), pp. 4781-4790. (10.1021/acs.jpcc.9b09791)
• Chutia, A., Thetford, A., Stamatakis, M. and Catlow, C. R. A. 2020. A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface. Physical Chemistry Chemical Physics 22(6), pp. 3620-3632. (10.1039/C9CP05476F)
• Hardacre, C. et al. 2020. Synchrotron radiation and catalytic science. Synchrotron Radiation News 33(1), pp. 10-14. (10.1080/08940886.2020.1701368)
• Nastase, S. A. F., Cnudde, P., Vanduyfhuys, L., De Wispelaere, K., Van Speybroeck, V., Catlow, C. R. A. and Logsdail, A. J. 2020. Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations. ACS Catalysis 10, pp. 8904-8915. (10.1021/acscatal.0c01454)

2019

• Zeinalipour-Yazdi, C. D. and Catlow, C. R. A. 2019. An experimental and computational IR and hybrid DFT-D3 study of the conformations of l-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid. Physical Chemistry Chemical Physics 21(40), pp. 22331-22346. (10.1039/C9CP02968K)
• Zachariou, A. et al. 2019. Investigation of ZSM-5 catalysts for dimethylether conversion using inelastic neutron scattering. Applied Catalysis A: General 569, pp. 1-7. (10.1016/j.apcata.2018.10.010)
• Jones, W., Wells, P. P., Gibson, E. K., Chutia, A., Silverwood, I. P., Catlow, C. R. A. and Bowker, M. 2019. Carbidisation of Pd nanoparticles by ethene decomposition, with methane production. ChemCatChem 11(17), pp. 4334-4339. (10.1002/cctc.201900795)
• Yong, Y., Zhou, Q., Su, X., Kuang, Y., Catlow, C. R. A. and Li, X. 2019. Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study. Journal of Molecular Liquids 289, article number: 111153. (10.1016/j.molliq.2019.111153)
• Abdullah, N., Bahruji, H., Rogers, S. M., Wells, P. P., Catlow, C. R. A. and Bowker, M. 2019. Pd local structure and size correlations to the activity of Pd/TiO2 for photocatalytic reforming of methanol. Physical Chemistry Chemical Physics 21(29), pp. 16154-16160. (10.1039/C9CP00826H)
• Nyathi, T. M. et al. 2019. Impact of nanoparticle-support interactions in Co3O4/Al2O3 catalysts for the preferential oxidation of carbon monoxide. ACS Catalysis 9(8), pp. 7166-7178. (10.1021/acscatal.9b00685)
• Buckeridge, J., Veal, T., Catlow, C. R. A. and Scanlon, D. O. 2019. Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B 100(3) (10.1103/PhysRevB.100.035207)
• Catlow, C. R. A. 2019. Computational and materials structural science. IUCrJ 6(4), pp. 501-502. (10.1107/S2052252519009114)
• Minova, I. B. et al. 2019. Elementary steps in the formation of hydrocarbons from surface methoxy groups in HZSM-5 seen by synchrotron infrared microspectroscopy. ACS Catalysis 9(7), pp. 6564-6570. (10.1021/acscatal.9b01820)
• Dann, E. K. et al. 2019. Combined spatially resolved operando spectroscopy: new insights into kinetic oscillations of CO oxidation on Pd/γ-Al2O3. Journal of Catalysis 373, pp. 201-208. (10.1016/j.jcat.2019.03.037)
• Tierney, G. F. et al. 2019. Extracting structural information of Au colloids at ultra-dilute concentrations: identification of growth during nanoparticle immobilization. Nanoscale Advances 1(7), pp. 2546-2552. (10.1039/C9NA00159J)
• Hasnain, S. S. and Catlow, C. R. A. 2019. Synchrotron science in the UK: NINA, the SRS and Diamond. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 377(2147), article number: 20190147. (10.1098/rsta.2019.0147)
• Quesne, M. G., Silveri, F., De Leeuw, N. H. and Catlow, C. R. A. 2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7, article number: 182. (10.3389/fchem.2019.00182)
• Silveri, F., Quesne, M. G., Roldan Martinez, A., De Leeuw, N. H. and Catlow, C. R. A. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21(10), pp. 5335-5343. (10.1039/C8CP05975F)
• Dann, E. K. et al. 2019. Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy. Nature Catalysis 2, pp. 157-163. (10.1038/s41929-018-0213-3)
• Nastase, S. A., O'Malley, A. J., Catlow, C. . R. A. and Logsdail, A. J. 2019. Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. Physical Chemistry Chemical Physics 21(5), pp. 2639-2650. (10.1039/C8CP06736H)
• Wolf, M., Gibson, E. K., Olivier, E. J., Neethling, J. H., Catlow, C. R. A., Fischer, N. and Claeys, M. 2019. In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts. Catalysis Today, pp. -. (10.1016/j.cattod.2019.01.065)
• Greer, A. J., Taylor, S. F. R., Daly, H., Quesne, M., Catlow, C. R. A., Jacquemin, J. and Hardacre, C. 2019. Investigating the effect of NO on the capture of CO2 using superbase ionic liquids for flue gas applications. ACS Sustainable Chemistry and Engineering 7(3), pp. 3567-3574. (10.1021/acssuschemeng.8b05870)
• Quesne, M. G., Roldan Martinez, A., de Leeuw, N. H. and Catlow, C. R. A. 2019. Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics 21(20), pp. 10750-10750. (10.1039/C9CP00924H)

2018

• Callison, J. et al. 2018. Directed aqueous-phase reforming of glycerol through tailored platinum nanoparticles. Applied Catalysis B: Environmental 238, pp. 618-628. (10.1016/j.apcatb.2018.07.008)
• Lu, Y. et al. 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15(2), pp. 1317-1328. (10.1021/acs.jctc.8b01036)
• Logsdail, A. J., Downing, C. A., Keal, T. W., Sherwood, P., Sokol, A. A. and Catlow, C. R. A. 2018. Hybrid-DFT modelling of lattice and surface vacancies in MnO. Journal of Physical Chemistry C 123(13), pp. 8133-8144. (10.1021/acs.jpcc.8b07846)
• Aniagyei, A., Dzade, N. Y., Tia, R., Adei, E., Catlow, C. R. A. and de Leeuw, N. H. 2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20(45), pp. 28685., article number: 28685. (10.1039/C8CP02137F)
• Hou, Q., Buckeridge, J., Lazauskas, T., Mora-Fonz, D., Sokol, A. A., Woodley, S. M. and Catlow, C. R. A. 2018. Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies. Journal of Materials Chemistry. C 6(45), pp. 12386. (10.1039/C8TC04760J)
• Walsh, A., Sokol, A. A., Buckeridge, J., Scanlon, D. O. and Catlow, C. R. A. 2018. Oxidation states and ionicity. Nature Materials 17, pp. 958-964. (10.1038/s41563-018-0165-7)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. A. 2018. The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides. Physical Chemistry Chemical Physics 20(34), pp. 21803-21808. (10.1039/C8CP04216K)
• Wang, Y. et al. 2018. Bandgap engineering of organic semiconductors for highly efficient photocatalytic water splitting. Advanced Energy Materials 8(24), pp. -., article number: 1801084. (10.1002/aenm.201801084)
• Hutchings, G. J. and Catlow, C. R. 2018. Designing heterogeneous catalysts. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474(2216), article number: 20180514. (10.1098/rspa.2018.0514)
• Arrigo, R. et al. 2018. Theory as a driving force to understand reactions on nanoparticles: general discussion. Faraday Discussions 208, pp. 147-185. (10.1039/C8FD90013B)
• Baletto, F. et al. 2018. Application of new nanoparticle structures as catalysts: general discussion. Faraday Discussions 208, pp. 575-593. (10.1039/C8FD90016G)
• Adishev, A. et al. 2018. Control of catalytic nanoparticle synthesis: general discussion. Faraday Discussions 208, pp. 471-495. (10.1039/C8FD90015A)
• Chutia, A., Willock, D. J. and Catlow, C. R. A. 2018. The electronic properties of Au clusters on CeO2(110) surface with and without O-defects. Faraday Discussions 208, pp. 123-145. (10.1039/C8FD00002F)
• Hutchings, G. J., Catlow, C. and Turner, N. 2018. Providing sustainable catalytic solutions for a rapidly changing world [RETRACTED]. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474(2215), article number: 20180414. (10.1098/rspa.2018.0414)
• Matam, S. K. et al. 2018. The effects of MTG catalysis on methanol mobility in ZSM-5. Catalysis Science and Technology 8(13), pp. 3304-3312. (10.1039/C8CY00422F)
• Lazauskas, T. et al. 2018. Thermodynamically accessible titanium clusters TiN, N = 2–32. Physical Chemistry Chemical Physics 20, pp. 13962-13973. (10.1039/C8CP00406D)
• Buckeridge, J. et al. 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2(5), pp. -., article number: 54604. (10.1103/PhysRevMaterials.2.054604)
• Takada, A., Glaser, K. J., Bell, R. G. and Catlow, C. R. A. 2018. Molecular dynamics study of tridymite. IUCrJ 5(3), pp. 325-334. (10.1107/S2052252518004803)
• O'Malley, A. J., Sarwar, M., Armstrong, J., Catlow, C. R. A., Silverwood, I. P., York, A. P. E. and Hitchcock, I. 2018. Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study. Physical Chemistry Chemical Physics 20(17), pp. 11976-11986. (10.1039/C8CP01022F)
• Callison, J., Rogers, S., Subramanian, N., Gianolio, D., Catlow, R., Wells, P. and Dimitratos, N. 2018. Directed Glycerol reforming through tailored platinum nanoparticles. Presented at: 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, USA, 18-22 March 2018Abstracts of Papers of the American Chemical Society, Vol. 255. American Chemical Society pp. 373.
• Quesne, M., Roldan Martinez, A., De Leeuw, N. and Catlow, C. R. A. 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20, pp. 6905-6916. (10.1039/C7CP06336A)
• Rogers, S. M., Catlow, C. R. A., Gianolio, D., Wells, P. P. and Dimitratos, N. 2018. Supported metal nanoparticles with tailored catalytic properties through sol immobilisation: applications for the hydrogenation of nitrophenols. Faraday Discussions 208, pp. 443-454. (10.1039/C7FD00216E)
• Catlow, C. R. A. and Logsdail, A. 2018. Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1-5, 147) and monometallic Au and Ag low-energy surfaces. European Physical Journal B 91, article number: 32. (10.1140/epjb/e2017-80280-7)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J. and Catlow, C. R. A. 2018. Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N. Journal of Physical Chemistry C 122(11), pp. 6078-6082. (10.1021/acs.jpcc.7b12364)
• Catlow, C. R. 2018. The structural science of functional materials. IUCrJ 5(1), pp. 1-3. (10.1107/S2052252517018474)
• Gómez-Hortigüela, L., Corà, F. and Catlow, C. R. A. 2018. Modeling hydrocarbon oxidation mechanisms catalyzed by microporous materials. In: Catlow, C. R. A., Van Speybroek, V. and Van Santen, R. eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials. Elsevier, pp. 265-295., (10.1016/B978-0-12-805057-6.00008-9)
• Mazibuko, A. F., Chauke, H. R., Ngoepe, P. E. and Catlow, C. R. A. 2018. Interatomic potential parameters for Li-Cl-Ti interaction. IOP Conference Series: Materials Science and Engineering 430, article number: 12016. (10.1088/1757-899X/430/1/012016)

2017

• Catlow, C. R. 2017. Peer reviewers need more nurturing. Nature 552(7685), pp. 293-293. (10.1038/d41586-017-08289-z)
• Catlow, C. R. A., van Santen, R. A. and Van Speybroeck, V. 2017. Preface. In: Catlow, C. R. A., Van Speybroeck, V. and Van Santen, R. A. eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials. Elsevier, pp. xiii., (10.1016/B978-0-12-805057-6.00013-2)
• O'Malley, A., Parker, S. F. and Catlow, C. R. A. 2017. Neutron spectroscopy as a tool in catalytic science. Chemical Communications 53(90), pp. 12164-12176. (10.1039/C7CC05982E)
• Logsdail, A. J., Downing, C. A., Catlow, C. R. A. and Sokol, A. A. 2017. Magnetic coupling constants for MnO as calculated using hybrid density functional theory. Chemical Physics Letters 690, pp. 47-53. (10.1016/j.cplett.2017.10.027)
• Taylor, F. H., Buckeridge, J. and Catlow, C. R. A. 2017. Screening divalent metals for A- and B-site dopants in LaFeO3. Chemistry of Materials 29(19), pp. 8147-8157. (10.1021/acs.chemmater.7b01993)
• Catlow, C. R. 2017. Modelling and simulation in the science of micro- and meso-porous materials. Elsevier.
• Dann, E. K. et al. 2017. Combined in situ XAFS/DRIFTS studies of the evolution of nanoparticle structures from molecular precursors. Chemistry of Materials 29(17), pp. 7515-7523. (10.1021/acs.chemmater.7b02552)
• Chutia, A. et al. 2017. The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics 19(40), pp. 27191-27203. (10.1039/C7CP04144F)
• Kwawu, C. R., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. A. and De Leeuw, N. 2017. CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Physical Chemistry Chemical Physics 19(29), pp. 19478-19486. (10.1039/C7CP03466K)
• Gibson, E. K. et al. 2017. Probing the role of a non-thermal plasma (NTP) in the hybrid NTP catalytic oxidation of methane. Angewandte Chemie International Edition 56(32), pp. 9351-9355. (10.1002/anie.201703550)
• O'Malley, A. J. and Catlow, C. R. A. 2017. Sorbate dynamics in zeolite catalysts. In: Fernandez-Alonso, F. and Price, D. eds. Neutron Scattering - Applications in Biology, Chemistry, and Materials Science., Vol. 49. Experimental Methods in the Physical Sciences Elsevier, pp. 349-401., (10.1016/B978-0-12-805324-9.00006-6)
• Mora-Fonz, D., Lazauskas, T., Woodley, S. M., Bromley, S. T., Catlow, C. R. A. and Sokol, A. A. 2017. Development of interatomic potentials for supported nanoparticles: the Cu/ZnO case. Journal of Physical Chemistry C 121(31), pp. 16831-16844. (10.1021/acs.jpcc.7b04502)
• Laassiri, S., Zeinalipour-Yazdi, C. D., Catlow, C. R. A. and Hargreaves, J. S. J. 2017. Nitrogen transfer properties in tantalum nitride based materials. Catalysis Today 286, pp. 147-154. (10.1016/j.cattod.2016.06.035)
• Zeinalipour-Yazdi, C. D. and Catlow, C. R. 2017. A computational study of the heterogeneous synthesis of hydrazine on Co3Mo3N. Catalysis Letters 147(7), pp. 1820-1826. (10.1007/s10562-017-2080-y)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. 2017. DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfaces. Physical Chemistry Chemical Physics 19, pp. 11968-11974. (10.1039/C7CP00806F)
• Adedigba, A., Sankar, G., Catlow, C. R., Du, Y., Xi, S. and Borgna, A. 2017. On the synthesis and performance of hierarchical nanoporous TS-1 catalysts. Microporous and Mesoporous Materials 244, pp. 83-92. (10.1016/j.micromeso.2017.02.048)
• Mora-Fonz, D., Lazauskas, T., Farrow, M. R., Catlow, C. R. A., Woodley, S. M. and Sokol, A. A. 2017. Why are Polar surfaces of ZnO stable?. Chemistry of Materials 29(12), pp. 5306-5320. (10.1021/acs.chemmater.7b01487)
• Catlow, C. R. 2017. Developments in the structural science of materials. IUCrJ 4(3), pp. 199-201. (10.1107/S2052252517006145)
• Potter, M. E. et al. 2017. Understanding the role of molecular diffusion and catalytic selectivity in liquid-phase Beckmann rearrangement. ACS Catalysis 7(4), pp. 2926-2934. (10.1021/acscatal.6b03641)
• Farrow, M. R. et al. 2017. Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors. Physica Status Solidi a Applications and Materials Science 214(4), article number: 1600440. (10.1002/pssa.201600440)
• Kwawu, C. R., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. and De Leeuw, N. H. 2017. Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study. Applied Surface Science 400, pp. 293-303. (10.1016/j.apsusc.2016.12.187)
• Malta, G. et al. 2017. Identification of single-site gold catalysis in acetylene hydrochlorination. Science 355(6332), pp. 1399-1403. (10.1126/science.aal3439)
• Boateng, I. W., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. and De Leeuw, N. 2017. A DFT+U investigation of hydrogen adsorption on the LaFeO3 (010) surface. Physical Chemistry Chemical Physics 2017(10), pp. 7399-7409. (10.1039/C6CP08698E)
• Suwardiyanto, S. et al. 2017. An assessment of hydrocarbon species in the methanol-to-hydrocarbon reaction over a ZSM-5 catalyst. Faraday Discussions 197, pp. 447-471. (10.1039/C6FD00195E)
• Rogers, S. M. et al. 2017. Tandem site and size controlled Pd nanoparticles for the directed hydrogenation of furfural. ACS Catalysis 7, pp. 2266-2274. (10.1021/acscatal.6b03190)
• Bhatt, J. S., Chutia, A., Catlow, C. R. A. and Coppens, M. 2017. Quantum and statistical mechanical simulations for porous catalyst modelling. In: Hutchings, G. J. et al. eds. Modern Developments in Catalysis. World Scientific Publishing, pp. 253-288., (10.1142/9781786341228_0008)

2016

• Taylor, F. H., Buckeridge, J. and Catlow, C. R. A. 2016. Defects and oxide ion migration in the solid oxide fuel cell cathode material LaFeO3. Chemistry of Materials 28(22), pp. 8210-8220. (10.1021/acs.chemmater.6b03048)
• Gould, A. L., Rossi, K., Catlow, C. R. A., Baletto, F. and Logsdail, A. J. 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. Journal of Physical Chemistry Letters 7(21), pp. 4414-4419. (10.1021/acs.jpclett.6b02181)
• Subramanian, N. D., Callison, J., Catlow, C. R., Wells, P. P. and Dimitratos, N. 2016. Optimised hydrogen production by aqueous phase reforming of glycerol on Pt/Al2O3. International Journal of Hydrogen Energy 41(41), pp. 18441-18450. (10.1016/j.ijhydene.2016.08.081)
• Chutia, A. et al. 2016. Adsorption of formate species on Cu(h,k,l) low index surfaces. Surface Science 653, pp. 45-54. (10.1016/j.susc.2016.05.002)
• Logsdail, A., Downing, C. A., Keal, T. W., Sherwood, P., Sokol, A. A. and Catlow, C. R. 2016. Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces. Physical Chemistry Chemical Physics 18(41), pp. 28648-28660. (10.1039/C6CP04622C)
• Nguyen, H. K. D., Sankar, G. and Catlow, C. R. A. 2016. Effects of the synthetic condition on the stability, particle size and redox chemistry of nanoporous CoAlPO-34. Journal of Porous Materials 24(3), pp. 567-572. (10.1007/s10934-016-0292-y)
• Tanguay, J. S. et al. 2016. High risk of neutropenia for hormone-naive prostate cancer patients receiving STAMPEDE-style upfront Docetaxel chemotherapy in usual clinical practice. Clinical Oncology 28(9), pp. 611-611. (10.1016/j.clon.2016.03.006)
• Farrow, M. R., Catlow, C. R., Sokol, A. A. and Woodley, S. M. 2016. Double bubble secondary building units used as a structural motif for enhanced electron-hole separation in solids. Materials Science in Semiconductor Processing 42, pp. 147. (10.1016/j.mssp.2015.08.023)
• Catlow, C. R. A. 2016. Prediction of rate constants for catalytic reactions with chemical accuracy. Angewandte Chemie International Edition 55(32), pp. 9132-9133. (10.1002/anie.201603930)
• O'Malley, A. J., Garcia Sakai, V., Silverwood, I. P., Dimitratos, N., Parker, S. and Catlow, C. R. 2016. Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study. Physical Chemistry Chemical Physics 18(26), pp. 17294-17302. (10.1039/C6CP01151A)
• Catlow, C. R. A. 2016. Challenges in the structural science of materials. IUCrJ 3(4), pp. 226-227. (10.1107/S2052252516010022)
• Roffey, A. et al. 2016. Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. Nanoscale 8(21), pp. 11067-11075. (10.1039/C6NR00053C)
• Rogers, S. et al. 2016. The adsorbed state of a thiol on palladium nanoparticles. Physical Chemistry Chemical Physics 18, pp. 17265-17271. (10.1039/C6CP00957C)
• Awuah, J. B., Dzade, N., Tia, R., Adei, E., Kwakye-Awuah, B., Catlow, C. R. and de Leeuw, N. 2016. A density functional theory study of arsenic immobilization by the Al(iii)-modified zeolite clinoptilolite. Physical Chemistry Chemical Physics 18(16), pp. 11297-11305. (10.1039/C6CP00190D)
• Mohammed, K. M. H. et al. 2016. Design and control of Lewis acid sites in Sn-substituted microporous architectures. Journal of Materials Chemistry A 4(15), pp. 5706-5712. (10.1039/C5TA10283A)
• Callear, S. K., Silverwood, I. P., Chutia, A., Catlow, C. R. and Parker, S. F. 2016. The reaction of formic acid with RaneyTM copper. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472(2188), pp. -., article number: 20160126. (10.1098/rspa.2016.0126)
• Buckeridge, J., Jevdokimovs, D., Catlow, C. R. and Sokol, A. A. 2016. Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs. Physical Review B 93(12), pp. -., article number: 125205. (10.1103/PhysRevB.93.125205)
• Hutchings, G. J., Catlow, C. R., Hardacre, C. and Davidson, M. G. 2016. Catalysis making the world a better place: satellite meeting. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 374(2061), pp. -., article number: 20150358. (10.1098/rsta.2015.0358)
• Silverwood, I. P. et al. 2016. Towards microfluidic reactors for in situ synchrotron infrared studies. Review of Scientific Instruments 87(2), article number: 24101. (10.1063/1.4941825)
• O'Malley, A. J., Parker, S. F., Chutia, A., Farrow, M. R., Silverwood, I. P., García-Sakai, V. and Catlow, C. R. 2016. Room temperature methoxylation in zeolites: insight into a key step of the methanol-to-hydrocarbons process. Chemical Communications 52(14), pp. 2897-2900. (10.1039/C5CC08956E)
• Silverwood, I. P., Rogers, S. M., Callear, S. K., Parker, S. F. and Catlow, C. R. 2016. Evidence for a surface gold hydride on a nanostructured gold catalyst. Chemical Communications 52(3), pp. 533. (10.1039/C5CC06118K)

2015

• Logsdail, A., Mora-Fonz, D., Scanlon, D. O. and Catlow, C. R. 2015. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science 642, pp. 58-65. (10.1016/j.susc.2015.06.012)
• Chen, H. T., Wang, C., Wu, X. and Catlow, C. R. 2015. Iridicycle-catalysed imine reduction: an experimental and computational study of the mechanism. Chemistry: A European Journal 21(46), pp. 16564-16577. (10.1002/chem.201501074)
• O'Malley, A. J., Catlow, C. R., Monkenbusch, M. and Jobic, H. 2015. Diffusion of isobutane in silicalite: a neutron spin-echo and molecular dynamics simulation study. Journal of Physical Chemistry C 119(48), pp. 26999-27006. (10.1021/acs.jpcc.5b08048)
• Gould, A. L., Logsdail, A. and Catlow, C. R. 2015. Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters. Journal of Physical Chemistry C 119(41), pp. 23685-23697. (10.1021/acs.jpcc.5b03577)
• Gould, A. L., Kadkhodazadeh, S., Wagner, J. B., Catlow, C. R., Logsdail, A. and Di Vece, M. 2015. Understanding the thermal stability of silver nanoparticles embedded in a-Si. Journal of Physical Chemistry C 119(41), pp. 23767-23773. (10.1021/acs.jpcc.5b07324)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J. and Catlow, C. R. 2015. Nitrogen activation in a Mars-van Krevelen mechanism for ammonia synthesis on Co3Mo3N. Journal of Physical Chemistry C 119(51), pp. 28368-28376. (10.1021/acs.jpcc.5b06811)
• Chaopradith, D. T., Scanlon, D. O. and Catlow, C. R. 2015. Adsorption of water on yttria-stabilized zirconia. Journal of Physical Chemistry C 119(39), pp. 22526-22533. (10.1021/acs.jpcc.5b06825)
• Catlow, C. 2015. Modelling and predicting crystal structures. Interdisciplinary Science Reviews 40(3), pp. 294-307. (10.1179/0308018815Z.000000000119)
• Catlow, C. R. et al. 2015. Comment on "Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals" Reply [Letter]. Physical Review Letters 115(2), article number: 29702. (10.1103/PhysRevLett.115.029702)
• Catlow, C. R. 2015. Recent developments in the structural science of materials. IUCrJ 2(4), pp. 384-386. (10.1107/S2052252515010891)
• Rogers, S. M. et al. 2015. Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol. ACS Catalysis 5(7), pp. 4377-4384. (10.1021/acscatal.5b00754)
• Buckeridge, J. et al. 2015. Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination. Chemistry of Materials 27(11), pp. 3844-3851. (10.1021/acs.chemmater.5b00230)
• Mora-Fonz, D., Buckeridge, J., Logsdail, A., Scanlon, D. O., Sokol, A. A., Woodley, S. and Catlow, C. R. 2015. Morphological features and band bending at nonpolar surfaces of ZnO. Journal of Physical Chemistry C 119(21), pp. 11598-11611. (10.1021/acs.jpcc.5b01331)
• Van Speybroeck, V., Hemelsoet, K., Joos, L. and Catlow, C. R. 2015. Advances in theory and their application within the field of zeolite chemistry. Chemical Society Reviews 44(20), pp. 7044-7111. (10.1039/C5CS00029G)
• Roldan, A. et al. 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications 51(35), pp. 7501-7504. (10.1039/C5CC02078F)
• Gibson, E. K. et al. 2015. Restructuring of AuPd nanoparticles studied by a combined XAFS/DRIFTS approach. Chemistry of Materials 27(10), pp. 3714-3720. (10.1021/acs.chemmater.5b00866)
• Jiang, N., Woodley, S. M. and Catlow, C. R. 2015. Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3. Journal of Materials Chemistry C 3(18), pp. 4787-4793. (10.1039/C4TC02759K)
• Morgan Stewart, H., Shevlin, S. A. and Catlow, C. 2015. Compressive straining of bilayer phosphorene leads to extraordinary electron mobility at a new conduction band edge. Nano Letters 15(3), pp. 2006-2010. (10.1021/nl504861w)
• Catlow, C. R. 2015. Synchrotron radiation techniques in materials and environmental science. Philosophical Transactions- Royal Society of London Series a Mathematical Physical and Engineering Sciences 373(2036), article number: 20130162. (10.1098/rsta.2013.0162)
• Cooper, C. S., Oldman, R. J. and Catlow, C. R. 2015. Oxidative methane activation over yttrium stabilised zirconia. Chemical Communications- Royal Society of Chemistry 51(27), pp. 5856-5859. (10.1039/C4CC09010A)
• Buckeridge, J., Catlow, C. and Scanlon, D. O. 2015. Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. Physical Review Letters 114, article number: 16405. (10.1103/PhysRevLett.114.016405)
• O'Malley, A. J. and Catlow, C. R. 2015. Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17(3), pp. 1943-1948. (10.1039/C4CP04898A)

2014

• Brookes, C. et al. 2014. The nature of the molybdenum surface in iron molybdate. The active phase in selective methanol oxidation. Journal of Physical Chemistry C 118(45), pp. 26155-26161. (10.1021/jp5081753)
• Catlow, C. R., Deacon-Smith, D. E., Scanlon, D. O., Sokol, A. A. and Woodley, S. M. 2014. Interlayer cation exchange stabilizes polar perovskite surfaces. Advanced Materials 26(42), pp. 7252-7256. (10.1002/adma.201401858)
• Woodley, S. M. and Catlow, C. 2014. High performance computing in the chemistry of materials. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), article number: 21001. (10.1039/C4CP90126F)
• Sokol, A. A., Farrow, M. R., Buckeridge, J., Logsdail, A., Catlow, C., Scanlon, O. and Woodley, S. M. 2014. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), pp. 21098-21105. (10.1039/C4CP01900H)
• Downing, C. A., Sokol, A. A. and Catlow, C. 2014. The reactivity of CO2 and H-2 at trapped electron sites at an oxide surface. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), pp. 21153-21156. (10.1039/C4CP02610A)
• Hollingsworth, N. et al. 2014. Active nature of primary amines during thermal decomposition of nickel dithiocarbamates to nickel sulfide nanoparticles. Chemistry of Materials 26(21), pp. 6281-6292. (10.1021/cm503174z)
• Logsdail, A., Scanlon, D. O. and Catlow, C. R. 2014. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. Physical Review B: Condensed Matter and Materials Physics 90(15), article number: 155106. (10.1103/PhysRevB.90.155106)
• Han, X., Stewart, H. M., Shevlin, S. A. and Catlow, C. 2014. Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons. Nano Letters 14(8), pp. 4607-4614. (10.1021/nl501658d)
• Berger, D. et al. 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141(2), article number: 24105. (10.1063/1.4885816)
• Catlow, C. R. 2014. Crystallography, materials and computation. IUCrJ 1(4), pp. 200-201. (10.1107/S2052252514014122)
• Farrow, M., Buckeridge, J., Catlow, C. R., Logsdail, A., Scanlon, D., Sokol, A. and Woodley, S. 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2(2), pp. 248-263. (10.3390/inorganics2020248)
• Su, R. et al. 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS Nano 8(4), pp. 3490-3497. (10.1021/nn500963m)
• Catlow, C. R., Gould, A., Heard, C. and Logsdail, A. 2014. Segregation effects on the properties of (AuAg)147. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), pp. 21049-21061. (10.1039/C4CP00753K)
• Catlow, C. R., Butler, K. T., Buckeridge, J. and Walsh, A. 2014. Crystal electron binding energy and surface work function control of tin dioxide. Physical Review B 89(11), article number: 115320. (10.1103/PhysRevB.89.115320)
• Scanlon, D. O., Buckeridge, J. and Catlow, C. 2014. Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe. Journal of Materials Chemistry C 2(17), pp. 3429-3438. (10.1039/c4tc00096j)
• Catlow, C. R., Buckeridge, J., Scanlon, D., Veal, T., Ashwin, M. and Walsh, A. 2014. N incorporation and associated localized vibrational modes in GaSb. Physical Review B 89(1), article number: 14107. (10.1103/PhysRevB.89.014107)
• Buckeridge, J., Scanlon, D. O., Walsh, A. and Catlow, C. 2014. Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds. Computer Physics Communications 185(1), pp. 330-338. (10.1016/j.cpc.2013.08.026)

2013

• Downing, C., Sokol, A. and Catlow, C. R. 2013. The reactivity of CO2 on the MgO(100) surface. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(1), pp. 184-195. (10.1039/C3CP53458H)
• Scanlon, D. O. et al. 2013. Band alignment of rutile and anatase TiO2. Nature Materials 12(9), pp. 798-801. (10.1038/nmat3697)