Browse by Current Cardiff authors

Delarmelina, Maicon, Deshmukh, Gunjan, Goguet, Alexandre, Catlow, C. Richard A. and Manyar, Haresh 2021. Role of sulfation of zirconia catalysts in vapor phase ketonization of acetic acid. Journal of Physical Chemistry C 10.1021/acs.jpcc.1c06920

Agarwal, Nishtha, Thomas, Liam, Nasrallah, Ali, Sainna, Mala A., Freakley, Simon J., Edwards, Jennifer K., Catlow, C. Richard A., Hutchings, Graham J., Taylor, Stuart H. and Willock, David J. 2021. The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study. Catalysis Today 381 , pp. 76-85. 10.1016/j.cattod.2020.09.001

Negahdar, Leila, Omori, Naomi E., Quesne, Matthew G., Frogley, Mark D., Cacho-Nerin, Fernando, Jones, Wilm, Price, Stephen W. T., Catlow, C. Richard A. and Beale, Andrew M. 2021. Elucidating the significance of copper and nitrate speciation in Cu-SSZ-13 for N2O formation during NH3-SCR. ACS Catalysis 11 (21) , 13091–13101. 10.1021/acscatal.1c03174 Item availability restricted.

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A. 2021. A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science 8 (11) , 210952. 10.1098/rsos.210952

Catlow, C. Richard A. 2021. Operando structural science of functional materials. IUCrJ 8 (5) , pp. 703-704. 10.1107/S2052252521008393

McMillan, Paul F., Wilding, Martin C., Catlow, C. Richard A. and Bras, Wim 2021. Preface to the JPCM special issue on intense radiation sources in condensed matter and materials physics. Journal of Physics: Condensed Matter 33 (39) , 390401. 10.1088/1361-648X/ac1301 Item availability restricted.

Cherkasov, Nikolay, Murzin, Dmitry Yu., Catlow, C. Richard A. and Chutia, Arunabhiram 2021. Selectivity of the Lindlar catalyst in alkyne semi-hydrogenation: a direct liquid-phase adsorption study. Catalysis Science & Technology 11 (18) , pp. 6205-6216. 10.1039/D1CY01016F

Nasrallah, Ali, Engel, Julien, Catlow, C. Richard A. and Willock, David 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) , 18770–18785. 10.1021/acs.jpcc.1c06206 Item availability restricted.

Matam, Santhosh K., Catlow, C. Richard A., Silverwood, Ian P. and O'Malley, Alexander 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

Nastase, Stefan A. F., Logsdail, Andrew J. and Catlow, C. Richard A. 2021. QM/MM study of the reactivity of zeolite bound methoxy and carbene groups. Physical Chemistry Chemical Physics 23 (32) , pp. 17634-17644. 10.1039/D1CP02535J

Zhang, Rui, Chutia, Arunabhiram, Sokol, Alexey A., Chadwick, David and Catlow, C. Richard 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

Kabalan, Lara, Kowalec, Igor, Catlow, C. Richard A. and Logsdail, Andrew J. 2021. A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces. Physical Chemistry Chemical Physics 23 (27) , pp. 14649-14661. 10.1039/D1CP01602D

Ortmayer, Mary, Hardy, Florence J., Quesne, Matthew G., Fisher, Karl, Levy, Colin, Heyes, Derren J., Catlow, C. Richard A., de Visser, Sam P., Rigby, Stephen E. J., Hay, Sam and Green, Anthony P. 2021. A noncanonical tryptophan analogue reveals an active site hydrogen bond controlling ferryl reactivity in a heme peroxidase. JACS Au 1 (7) , 913–918. 10.1021/jacsau.1c00145

Panchal, Monik, Callison, June, Skukauskas, Vainius, Gianolio, Diego, Cibin, Giannantonio, York, Andrew P. E., Schuster, Manfred E., Hyde, Timothy I., Collier, Paul, Catlow, C. Richard A. and Gibson, Emma K. 2021. Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in gasoline particulate filters and the effect of the manufacturing process on the catalytic activity. Journal of Physics: Condensed Matter 33 (28) , 284001. 10.1088/1361-648X/abfe16

Quesne, Matthew, Catlow, C. Richard A. and De Leeuw, Nora Henriette 2021. How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study. Faraday Discussions 230 , pp. 87-99. 10.1039/D1FD00004G

Greer, Adam J., Taylor, S. F. Rebecca, Daly, Helen, Quesne, Matthew G., de Leeuw, Nora H., Catlow, C. Richard A., Jacquemin, Johan and Hardacre, Christopher 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) , 7578–7586. 10.1021/acssuschemeng.1c01451

Sainna, Mala, Nanavati, Sachin, Black, Constance, Smith, Louise, Mugford, Karl, Jenkins, Harry, Douthwaite, Mark, Dummer, Nicholas, Catlow, Richard, Hutchings, Graham, Taylor, Stuart, Logsdail, Andrew and Willock, David 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

Catlow, C. Richard A. 2021. Concluding remarks: Reaction mechanisms in catalysis: perspectives and prospects. Faraday Discussions 229 , pp. 502-513. 10.1039/D1FD00027F

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Bion, Nicolas, Catlow, C. Richard A. and Hargreaves, Justin 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

Liu, Biying, Xu, Shaojun, Zhang, Man, Li, Xin, Decarolis, Donato, Liu, Yuqian, Wang, Yuchen, Gibson, Emma K., Catlow, C. Richard A. and Yan, Kai 2021. Electrochemical upgrading of biomass-derived 5-hydroxymethylfurfural and furfural over oxygen vacancy-rich NiCoMn-layered double hydroxides nanosheets. Green Chemistry 23 (11) , pp. 4034-4043. 10.1039/D1GC00901J Item availability restricted.

Smith, Louise R., Sainna, Mala A., Douthwaite, Mark, Davies, Thomas E., Dummer, Nicholas F., Willock, David J., Knight, David W., Catlow, C. Richard A., Taylor, Stuart H. and Hutchings, Graham J. 2021. Gas phase clycerol valorization over ceria nanostructures with well-defined morphologies. ACS Catalysis 11 , pp. 4893-4907. 10.1021/acscatal.0c05606

Xu, Shaojun, Han, Xue, Ma, Yujie, Duong, Thien D., Lin, Longfei, Gibson, Emma K., Sheveleva, Alena, Chansai, Sarayute, Walton, Alex, Ngo, Duc-The, Frogley, Mark D., Tang, Chiu C., Tuna, Floriana, McInnes, Eric J.L., Catlow, C. Richard A., Hardacre, Christopher, Yang, Sihai and Schröder, Martin 2021. Catalytic decomposition of NO2 over a copper-decorated metal-organic framework by non-thermal plasma. Cell Reports Physical Science 2 (2) , 100349. 10.1016/j.xcrp.2021.100349

Decarolis, Donato, Clark, Adam H., Pellegrinelli, Tommaso, Nachtegaal, Maarten, Lynch, Evan W., Catlow, C. Richard A., Gibson, Emma K., Goguet, Alexandre and Wells, Peter P. 2021. Spatial profiling of a Pd/Al2O3 catalyst during selective ammonia oxidation. ACS Catalysis 11 , 2141–2149. 10.1021/acscatal.0c05356

Nastase, Stefan Adrian F., Catlow, C. Richard A. and Logsdail, Andrew J 2021. QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y. Physical Chemistry Chemical Physics 23 (3) , pp. 2088-2096. 10.1039/D0CP05392A

Sarma, Plaban Jyoti, Dowerah, Dikshita, Gour, Nand Kishor, Logsdail, Andrew J., Catlow, C. Richard A. and Deka, Ramesh 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

Phaahla, Tshegofatso M., Sokol, Alexey A., Catlow, Charles R. A., Woodley, Scott M., Ngoepe, Phuti E. and Chauke, Hasani R. 2021. The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study. South African Journal of Chemistry 74 , 17–22. 10.17159/0379-4350/2021/v74a4

Woodley, Scott M., Day, Graeme M. and Catlow, R. 2020. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 378 (2186) , 20190600. 10.1098/rsta.2019.0600

Matam, Santhosh K., Moffat, Caitlin, Hellier, Pip, Bowker, Michael, Silverwood, Ian P., Catlow, C. Richard A., Jackson, S. David, Craswell, James, Wells, Peter P., Parker, Stewart F. and Gibson, Emma K. 2020. Investigation of MoOx/Al2O3 under cyclic operation for oxidative and non-oxidative dehydrogenation of propane. Catalysts 10 (12) , 1370. 10.3390/catal10121370

Higham, Michael D., Mora-Fonz, David, Sokol, Alexey A., Woodley, Scott M. and Catlow, C. Richard A. 2020. Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000[1]) surfaces†. Journal of Materials Chemistry A 8 (43) , pp. 22840-22857. 10.1039/D0TA08351H

Nasir, Jamal Abdul, Rehman, Zia ur, Shah, Syed Niaz Ali, Khan, Azam, Butler, Ian S. and Catlow, C. Richard 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., Cao, E., Matam, S. K., Waldron, C., Cibin, G., Gibson, E. K., Golunski, S., Wells, P. P., Silverwood, I., Catlow, C. R. A., Sankar, G. and Gavriilidis, A. 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. Richard A. 2020. Computational modelling as a tool in structural science. IUCrJ 7 (5) , pp. 778-779. 10.1107/S2052252520011793

Kang, Liqun, Wang, Bolun, Thetford, Adam, Wu, Ke, Danaie, Mohsen, He, Qian, Gibson, Emma, Sun, Ling-Dong, Asakura, Hiroyuki, Catlow, Richard and Wang, Feng Ryan 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. Richard A., Wells, Peter and Gianolio, Diego 2020. Synchrotron radiation techniques in catalytic science. Physical Chemistry Chemical Physics 22 (34) , pp. 18745-18746. 10.1039/D0CP90186E

Mora-Fonz, David, Schön, J. Christian, Prehl, Janett, Woodley, Scott M., Catlow, C. Richard A., Shluger, Alexander L. and Sokol, Alexey 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. Richard, Davidson, Matthew, Hutchings, Graham J. and Mulholland, Adrian 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, Alexander J., García Sakai, Victoria, Dimitratos, Nikolaos, Jones, Wilm, Catlow, C. Richard A. and Parker, Stewart 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) , 20200063. 10.1098/rsta.2020.0063

Matam, Santhosh K., Nastase, Stefan A. F., Logsdail, Andrew J. and Catlow, C. Richard. A 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11 (26) , pp. 6805-6814. 10.1039/D0SC01924K

Higham, Michael, Quesne, Matthew G. and Catlow, C. Richard A. 2020. Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces. Dalton Transactions 49 (25) , 8478–8497. 10.1039/D0DT00754D

O'Malley, Alexander 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, Daniel, O'Malley, A. J., Falkowska, Marta, Chansai, Sarayute, Silverwood, Ian P., Hardacre, Christopher 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, Bingqiao, Wong, Roong Jien, Tan, Tze Hao, Higham, Michael, Gibson, Emma K., Decarolis, Donato, Callison, June, Aguey-Zinsou, Kondo-Francois, Bowker, Michael, Catlow, C. Richard A., Scott, Jason and Amal, Rose 2020. Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina. Nature Communications 11 , 1615. 10.1038/s41467-020-15445-z

Delarmelina, Maicon, Quesne, Matthew G. and Catlow, C. Richard 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, Julien, Schwartz, Elise, Catlow, Richard Charles Arthur and Roldan, Alberto 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 8 (31) , 15193- 16026. 10.1039/D0TA01398F

Minova, Ivalina B., Matam, Santhosh K., Greenaway, Alex, Catlow, C. Richard A., Frogley, Mark D., Cinque, Gianfelice, Wright, Paul A. and Howe, Russell F. 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, Alex G., Marberger, Adrian, Thetford, Adam, Lezcano-González, Inés, Agote-Arán, Miren, Nachtegaal, Maarten, Ferri, Davide, Kröcher, Oliver, Catlow, C. Richard A. and Beale, Andrew M. 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, Sebastiano, Beevers, Cameron, Nasrallah, Ali, Catlow, C. Richard A., Chan-Thaw, Carine e., Manzoli, Maela, Dimitratos, Nikolaos, Willock, David J., Roldan, Alberto and Villa, Alberto 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, Arunabhiram, Thetford, Adam, Stamatakis, Michail and Catlow, C. Richard 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, Christopher, Beale, Andrew M., Gibson, Emma K., Goodall, Josephine B. M., Goguet, Alex, Kondrat, Simon A., Malta, Grazia, Stere, Cristina, Wells, Peter P., Hutchings, Graham J. and Catlow, C. Richard A. 2020. Synchrotron radiation and catalytic science. Synchrotron Radiation News 33 (1) , pp. 10-14. 10.1080/08940886.2020.1701368

Nastase, Stefan A. F., Cnudde, Pieter, Vanduyfhuys, Louis, De Wispelaere, Kristof, Van Speybroeck, Veronique, Catlow, C. Richard A. and Logsdail, Andrew 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

Zeinalipour-Yazdi, Constantinos D. and Catlow, C. Richard 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, Andrea, Hawkins, Alexander, Lennon, David, Parker, Stewart F., Suwardiyanto, -, Matam, Santhosh K., Catlow, C. Richard A., Collier, Paul, Hameed, Ali, McGregor, James and Howe, Russell F. 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, Wilm, Wells, Peter P., Gibson, Emma K., Chutia, Arunabhiram, Silverwood, Ian P., Catlow, C. Richard A. and Bowker, Michael 2019. Carbidisation of Pd nanoparticles by ethene decomposition, with methane production. ChemCatChem 11 (17) , pp. 4334-4339. 10.1002/cctc.201900795

Yong, Yongliang, Zhou, Qingxiao, Su, Xiangying, Kuang, Yanmin, Catlow, C. Richard A. and Li, Xiaohong 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 , 111153. 10.1016/j.molliq.2019.111153

Abdullah, Norli, Bahruji, Hasliza, Rogers, Scott M., Wells, Peter P., Catlow, C. Richard A. and Bowker, Michael 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, Thulani M., Fischer, Nico, York, Andrew P. E., Morgan, David J., Hutchings, Graham J., Gibson, Emma K., Wells, Peter P., Catlow, C. Richard A. and Claeys, Michael 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.D., 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. Richard A. 2019. Computational and materials structural science. IUCrJ 6 (4) , pp. 501-502. 10.1107/S2052252519009114

Minova, Ivalina B., Matam, Santhosh K., Greenaway, Alex, Catlow, C. Richard A., Frogley, Mark D., Cinque, Gianfelice, Wright, Paul A. and Howe, Russell F. 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, Ellie K., Gibson, Emma K., Catlow, C. Richard A., Celorrio, Veronica, Collier, Paul, Eralp, Tugce, Amboage, Monica, Hardacre, Christopher, Stere, Cristina, Kroner, Anna, Raj, Agnes, Rogers, Scott, Goguet, Alexandre and Wells, Peter P. 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, George F., Decarolis, Donato, Abdullah, Norli, Rogers, Scott M., Hayama, Shusaku, Briceno de Gutierrez, Martha, Villa, Alberto, Catlow, C. Richard A., Collier, Paul, Dimitratos, Nikolaos and Wells, Peter P. 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. Samar and Catlow, C. Richard A. 2019. Synchrotron science in the UK: NINA, the SRS and Diamond. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 377 (2147) , 20190147. 10.1098/rsta.2019.0147

Quesne, Matthew G., Silveri, Fabrizio, De Leeuw, Nora H. and Catlow, C. Richard A. 2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7 , 182. 10.3389/fchem.2019.00182

Silveri, Fabrizio, Quesne, Matthew G., Roldan Martinez, Alberto, De Leeuw, Nora H. and Catlow, C. Richard A. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10) , pp. 5335-5343. 10.1039/C8CP05975F

Dann, Ellie K., Gibson, Emma K., Blackmore, Rachel H., Catlow, C. Richard A., Collier, Paul, Chutia, Arunabhiram, Erden, Tugce Eralp, Hardacre, Christopher, Kroner, Anna, Nachtegaal, Maarten, Raj, Agnes, Rogers, Scott M., Taylor, S. F. Rebecca, Thompson, Paul, Tierney, George F., Zeinalipour-Yazdi, Constantinos D., Goguet, Alexandre and Wells, Peter P. 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, Stefan Adrian, O'Malley, A. J., Catlow, Charles . R. A. and Logsdail, Andrew 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, Moritz, Gibson, Emma K., Olivier, Ezra J., Neethling, Jan H., Catlow, C. Richard A., Fischer, Nico and Claeys, Michael 2019. In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts. Catalysis Today , -. 10.1016/j.cattod.2019.01.065

Greer, Adam J., Taylor, S. F. Rebecca, Daly, Helen, Quesne, Matthew, Catlow, Charles Richard A., Jacquemin, Johan and Hardacre, Christopher 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, Matthew G., Roldan Martinez, Alberto, de Leeuw, Nora H. and Catlow, C. Richard 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) , p. 10750. 10.1039/C9CP00924H

Callison, J., Subramanian, N.D., Rogers, S.M., Chutia, A., Gianolio, D., Catlow, C.R.A., Wells, P.P. and Dimitratos, N. 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, You, Farrow, Matthew R., Fayon, Pierre, Logsdail, Andrew, Sokol, Alexey A., Catlow, C Richard A, Sherwood, Paul and Keal, Thomas W 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, Andrew J., Downing, Christopher A., Keal, Thomas W, Sherwood, Paul, Sokol, Alexey A. and Catlow, Charles Richard 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, Albert, Dzade, Nelson Y., Tia, Richard, Adei, Evans, Catlow, C. R. A. and de Leeuw, Nora H. 2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20 (45) , p. 28685. 10.1039/C8CP02137F

Hou, Qing, Buckeridge, John, Lazauskas, Tomas, Mora-Fonz, David, Sokol, Alexey A., Woodley, Scott M. and Catlow, C. Richard A. 2018. Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies. Journal of Materials Chemistry. C 6 (45) , p. 12386. 10.1039/C8TC04760J

Walsh, Aron, Sokol, Alexey A., Buckeridge, John, Scanlon, David O. and Catlow, Charles Richard A. 2018. Oxidation states and ionicity. Nature Materials 17 , pp. 958-964. 10.1038/s41563-018-0165-7

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard 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, Yiou, Silveri, Fabrizio, Bayazit, Mustafa K., Ruan, Qiushi, Li, Yaomin, Xie, Jijia, Catlow, C. Richard A. and Tang, Junwang 2018. Bandgap engineering of organic semiconductors for highly efficient photocatalytic water splitting. Advanced Energy Materials 8 (24) , -. 10.1002/aenm.201801084

Hutchings, Graham J. and Catlow, C. Richard 2018. Designing heterogeneous catalysts. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474 (2216) , 20180514. 10.1098/rspa.2018.0514

Arrigo, Rosa, Badmus, Kassim, Baletto, Francesca, Boeije, Maurits, Brinkert, Katharina, Bugaev, Aram, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, C Richard, Chutia, Arunabhiram, Davies, Philip, de Leeuw, Nora, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Hargreaves, Justin, Hutchings, Graham, Johnston, Roy, Lamberti, Carlo, Marbaix, Julien, Miranda, Caetano Rodrigues, Odarchenko, Yaroslav, Richards, Nia, Russell, Andrea, Selvam, Parasuraman, Sermon, Paul, Shah, Parag, Shevlin, Stephen, Shozi, Mzamo, Skylaris, Chris-Kriton, Soulantica, Katerina, Torrente-Murciano, Laura, Trunschke, Annette, van Santen, Rutger, Verga, Lucas Garcia, Whiston, Keith and Willock, David 2018. Theory as a driving force to understand reactions on nanoparticles: general discussion. Faraday Discussions 208 , pp. 147-185. 10.1039/C8FD90013B

Baletto, Francesca, Boeije, Maurits, Bordet, Alexis, Brinkert, Katharina, Catlow, C. Richard A., Davies, Josh, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Guan, Shaoliang, Hardacre, Christopher, Hargreaves, Justin, Huang, Haoliang, Hutchings, Graham J., Johnston, Roy, Lai, Stanley, Lamberti, Carlo, Marbaix, Julien, Miranda, Caetano Rodrigues, Nome, Rene, Peron, Jennifer, Quinson, Jonathan, Richards, Nia, Roesch, Notker, Russell, Andrea, Said, Said, Selvam, Parasuraman, Sermon, Paul, Shozi, Mzamo, Skylaris, Chris-Kriton, Spolaore, Federico, Walkerdine, James, Whiston, Keith and Willock, David 2018. Application of new nanoparticle structures as catalysts: general discussion. Faraday Discussions 208 , pp. 575-593. 10.1039/C8FD90016G

Adishev, Aldiar, Arrigo, Rosa, Baletto, Francesca, Bordet, Alexis, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, Richard, Conway, Matthew, Davies, Josh, Davies, Philip, De Masi, Déborah, Demirci, Cansunur, Edwards, Jennifer K., Friend, Cynthia, Gallarati, Simone, Hargreaves, Justin, Huang, Haoliang, Hutchings, Graham, Lai, Stanley, Lamberti, Carlo, Macino, Margherita, Marchant, David, Murayama, Toru, Odarchenko, Yaroslav, Peron, Jennifer, Prati, Laura, Quinson, Jonathan, Richards, Nia, Rogers, Scott, Russell, Andrea, Selvam, Parasuraman, Shah, Parag, Shozi, Mzamo, Skylaris, Chris-Kriton, Soulantica, Katerina, Spolaore, Federico, Tooze, Bob, Torrente-Murciano, Laura, Trunschke, Annette, Venezia, Baldassarre, Walker, James and Whiston, Keith 2018. Control of catalytic nanoparticle synthesis: general discussion. Faraday Discussions 208 , pp. 471-495. 10.1039/C8FD90015A

Chutia, Arunabhiram, Willock, David J and Catlow, C. Richard 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, Graham J., Catlow, C.R. and Turner, Nicholas 2018. Providing sustainable catalytic solutions for a rapidly changing world [RETRACTED]. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474 (2215) , 20180414. 10.1098/rspa.2018.0414

Matam, S. K., O'Malley, Alexander J., Catlow, Charles R. A., Suwardiyanto, Suwardiyanto, Collier, P., Hawkins, A. P., Zachariou, A., Lennon, D., Silverwood, I., Parker, S. F. and Howe, R. F. 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, Tomas, Sokol, Alexey A., Buckeridge, John, Catlow, C Richard A, Escher, Susanne G. E. T., Farrow, Matthew R., Mora-Fonz, David, Blum, Volker W., Phaahla, Tshegofatso M., Chauke, Hasani R., Ngoepe, Phuti E. and Woodley, Scott M. 2018. Thermodynamically accessible titanium clusters TiN, N = 2–32. Physical Chemistry Chemical Physics 20 , pp. 13962-13973. 10.1039/C8CP00406D

Buckeridge, J., Catlow, Charles Richard A., Farrow, M. R., Logsdail, Andrew J., Scanlon, D. O., Keal, T. W., Sherwood, P., Woodley, S. M., Sokol, A. A. and Walsh, A. 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2 (5) , -. 10.1103/PhysRevMaterials.2.054604

Takada, Akira, Glaser, Kathryn J., Bell, Robert G. and Catlow, C. Richard A. 2018. Molecular dynamics study of tridymite. IUCrJ 5 (3) , pp. 325-334. 10.1107/S2052252518004803

O'Malley, Alexander J., Sarwar, M., Armstrong, J., Catlow, Charles Richard 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, June, Rogers, Scott, Subramanian, Nachal, Gianolio, Diegio, Catlow, Richard, Wells, Peter and Dimitratos, Nikolaos 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 2018. Abstracts of Papers of the American Chemical Society. American Chemical Society, p. 373.

Quesne, Matthew, Roldan Martinez, Alberto, De Leeuw, Nora and Catlow, C Richard A 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20 , pp. 6905-6916. 10.1039/C7CP06336A

Rogers, Scott M., Catlow, Charles Richard A., Gianolio, Diego, Wells, Peter P. and Dimitratos, Nikolaos 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, Charles Richard A. and Logsdail, Andrew 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 , 32. 10.1140/epjb/e2017-80280-7

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J. and Catlow, C. Richard 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. Richard 2018. The structural science of functional materials. IUCrJ 5 (1) , pp. 1-3. 10.1107/S2052252517018474

Gómez-Hortigüela, Luis, Corà, Furio and Catlow, C. Richard A. 2018. Modeling hydrocarbon oxidation mechanisms catalyzed by microporous materials. In: Catlow, C. Richard A., Van Speybroek, Veronique and Van Santen, Rutger 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 , 012016. 10.1088/1757-899X/430/1/012016

Catlow, C. Richard 2017. Peer reviewers need more nurturing. Nature 552 (7685) , p. 293. 10.1038/d41586-017-08289-z

Catlow, C. Richard A., van Santen, Rutger A. and Van Speybroeck, Veronique 2017. Preface. In: Catlow, C. Richard A., Van Speybroeck, Veronique and Van Santen, Rutger A. eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials, Elsevier, xiii. (10.1016/B978-0-12-805057-6.00013-2)

O'Malley, Alexander, Parker, Stewart F. and Catlow, C. Richard A. 2017. Neutron spectroscopy as a tool in catalytic science. Chemical Communications 53 (90) , pp. 12164-12176. 10.1039/C7CC05982E

Logsdail, Andrew J., Downing, Christopher A., Catlow, C. Richard A. and Sokol, Alexey 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, Felicity H., Buckeridge, John and Catlow, Charles Richard 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. Richard 2017. Modelling and simulation in the science of micro- and meso-porous materials. Elsevier.

Dann, Ellie K., Gibson, Emma K., Catlow, Richard A., Collier, Paul, Eralp Erden, Tugce, Gianolio, Diego, Hardacre, Christopher, Kroner, Anna, Raj, Agnes, Goguet, Alexandre and Wells, Peter P. 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, Arunabhiram, Gibson, Emma K., Farrow, Matthew R., Wells, Peter P., Scanlon, David O., Dimitratos, Nikolaos, Willock, David and Catlow, Charles Richard A. 2017. The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics 19 (40) , pp. 27191-27203. 10.1039/C7CP04144F

Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y., Catlow, Charles Richard A. and De Leeuw, Nora 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, Emma K., Stere, Cristina E., Curran-McAteer, Bronagh, Jones, Wilm, Cibin, Giannantonio, Gianolio, Diego, Goguet, Alexandre, Wells, Peter P., Catlow, C. Richard A., Collier, Paul, Hinde, Peter and Hardacre, Christopher 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, Alexander J. and Catlow, C. Richard A. 2017. Sorbate dynamics in zeolite catalysts. In: Fernandez-Alonso, F. and Price, D.L. 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, David, Lazauskas, Tomas, Woodley, Scott M., Bromley, Stefan T., Catlow, Charles Richard A. and Sokol, Alexey 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, Said, Zeinalipour-Yazdi, Constantinos D., Catlow, Charles Richard A. and Hargreaves, Justin 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, Constantinos D. and Catlow, Charles Richard 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, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, Charles Richard 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, Abdul-Lateef, Sankar, Gopinathan, Catlow, Charles Richard, Du, Yonghua, Xi, Shibo and Borgna, Armando 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, David, Lazauskas, Tomas, Farrow, Matthew R., Catlow, C. Richard A., Woodley, Scott M. and Sokol, Alexey A. 2017. Why are Polar surfaces of ZnO stable? Chemistry of Materials 29 (12) , pp. 5306-5320. 10.1021/acs.chemmater.7b01487

Catlow, Charles Richard 2017. Developments in the structural science of materials. IUCrJ 4 (3) , pp. 199-201. 10.1107/S2052252517006145

Potter, Matthew E., O'Malley, Alexander J., Chapman, Stephanie, Kezina, Julija, Newland, Stephanie H., Silverwood, Ian P., Mukhopadhyay, Sanghamitra, Carravetta, Marina, Mezza, Thomas M., Parker, Stewart F., Catlow, C. Richard A and Raja, Robert 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, Matthew R., Buckeridge, John, Lazauskas, Tomas, Mora-Fonz, David, Scanlon, David O., Catlow, C. Richard A., Woodley, Scott M. and Sokol, Alexey A. 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) , 1600440. 10.1002/pssa.201600440

Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y., Catlow, Charles Richard and De Leeuw, Nora 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, Grazia, Kondrat, Simon A., Freakley, Simon J., Davies, Catherine J., Lu, Li, Dawson, Simon, Thetford, Adam, Gibson, Emma K., Morgan, David J., Jones, Wilm, Wells, Peter P., Johnston, Peter, Catlow, C. Richard A., Kiely, Christopher J. and Hutchings, Graham J. 2017. Identification of single-site gold catalysis in acetylene hydrochlorination. Science 355 (6332) , pp. 1399-1403. 10.1126/science.aal3439

Boateng, Isaac Wiafe, Tia, Richard, Adei, Evans, Dzade, Nelson Yaw, Catlow, Charles Richard and De Leeuw, Nora 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, Suwardiyanto, Howe, Russell F., Gibson, Emma K., Catlow, Charles Richard, Hameed, Ali, McGregor, James, Collier, Paul, Parker, Stewart F. and Lennon, David 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, Scott M., Catlow, Charles Richard, Chan-Thaw, Carine E., Chutia, Arunabhiram, Jian, Nan, Palmer, Richard E., Perdjon, Michal, Thetford, Adam, Dimitratos, Nikolaos, Villa, Alberto and Wells, Peter P. 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, Jayesh S., Chutia, Arunabhiram, Catlow, Charles Richard A. and Coppens, Marc-Olivier 2017. Quantum and statistical mechanical simulations for porous catalyst modelling. In: Hutchings, Graham John, Davidson, Matthew, Catlow, Charles Richard A., Hardacre, Christopher, Turner, Nicholas and Collier, Paul eds. Modern Developments in Catalysis, World Scientific Publishing, pp. 253-288. (10.1142/9781786341228_0008)

Taylor, Felicity H., Buckeridge, John and Catlow, C. Richard 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, Anna L., Rossi, Kevin, Catlow, C. Richard A., Baletto, Francesca and Logsdail, Andrew 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, Nachal D., Callison, June, Catlow, Charles Richard, Wells, Peter P. and Dimitratos, Nikolaos 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, Arunabhiram, Silverwood, Ian P., Farrow, Matthew R., Scanlon, David O., Wells, Peter P., Bowker, Michael, Parker, Stewart F. and Catlow, Charles Richard 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, Andrew, Downing, Christopher A., Keal, Thomas W., Sherwood, Paul, Sokol, Alexey A. and Catlow, Charles Richard 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, Hong K. D., Sankar, Gopinathan and Catlow, Charles Richard 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., Catlow, Charles Richard A., Smith, C., Barber, J., Staffurth, John Nicholas, Kumar, S., Palaniappan, N., Button, M. and Mason, Malcolm David 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) , p. 611. 10.1016/j.clon.2016.03.006

Farrow, M. R., Catlow, Charles Richard, 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 , p. 147. 10.1016/j.mssp.2015.08.023

Catlow, C. Richard 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, Alexander James, Garcia Sakai, Victoria, Silverwood, Ian Philip, Dimitratos, Nikolaos, Parker, Stewart and Catlow, Charles Richard 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, Charles Richard A. 2016. Challenges in the structural science of materials. IUCrJ 3 (4) , pp. 226-227. 10.1107/S2052252516010022

Roffey, Anna, Hollingsworth, Nathan, Islam, Husn-Ubayda, Mercy, Maxime, Sankar, Gopinathan, Catlow, Charles Richard, Hogarth, Graeme and de Leeuw, Nora 2016. Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. Nanoscale 8 (21) , pp. 11067-11075. 10.1039/C6NR00053C

Rogers, Scott, Dimitratos, Nikolaos, Jones, Wilm, Bowker, Michael, Kanaras, Antonios G., Wells, Peter Philip, Catlow, Charles Richard and Parker, Stewart 2016. The adsorbed state of a thiol on palladium nanoparticles. Physical Chemistry Chemical Physics 18 , pp. 17265-17271. 10.1039/C6CP00957C

Awuah, Joel B., Dzade, Nelson, Tia, Richard, Adei, Evans, Kwakye-Awuah, Bright, Catlow, Charles Richard and de Leeuw, Nora 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, Khaled M. H., Chutia, Arunabhiram, Callison, June, Wells, Peter P., Gibson, Emma K., Beale, Andrew M., Catlow, Charles Richard and Raja, Robert 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, Samantha K., Silverwood, Ian P., Chutia, Arunabhiram, Catlow, Charles Richard and Parker, Stewart F. 2016. The reaction of formic acid with RaneyTM copper. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472 (2188) , -. 10.1098/rspa.2016.0126

Buckeridge, J., Jevdokimovs, D., Catlow, Charles Richard and Sokol, A. A. 2016. Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs. Physical Review B 93 (12) , -. 10.1103/PhysRevB.93.125205

Hutchings, Graham John, Catlow, Charles Richard, Hardacre, Christopher and Davidson, Matthew G. 2016. Catalysis making the world a better place: satellite meeting. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 374 (2061) , -. 10.1098/rsta.2015.0358

Silverwood, I. P., Al-Rifai, N., Cao, E., Nelson, D. J., Chutia, A., Wells, P. P., Nolan, S. P., Frogley, M. D., Cinque, G., Gavriilidis, A. and Catlow, Charles Richard 2016. Towards microfluidic reactors for in situ synchrotron infrared studies. Review of Scientific Instruments 87 (2) , 024101. 10.1063/1.4941825

O'Malley, Alexander J., Parker, Stewart F., Chutia, Arunabhiram, Farrow, Matthew R., Silverwood, Ian P., García-Sakai, Victoria and Catlow, Charles Richard 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, Charles Richard 2016. Evidence for a surface gold hydride on a nanostructured gold catalyst. Chemical Communications 52 (3) , p. 533. 10.1039/C5CC06118K

Logsdail, Andrew, Mora-Fonz, David, Scanlon, David O. and Catlow, Charles Richard 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, Hsin-Yi Tiffany, Wang, Chao, Wu, Xiaofeng and Catlow, Charles Richard 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, Alexander J., Catlow, Charles Richard, Monkenbusch, Michael and Jobic, Hervé 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, Anna L, Logsdail, Andrew and Catlow, Charles Richard 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, Anna L., Kadkhodazadeh, Shima, Wagner, Jakob B., Catlow, Charles Richard, Logsdail, Andrew and Di Vece, Marcel 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, Constantinos D., Hargreaves, Justin S. J. and Catlow, Charles Richard 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, Dominic T., Scanlon, David O. and Catlow, Charles Richard 2015. Adsorption of water on yttria-stabilized zirconia. Journal of Physical Chemistry C 119 (39) , pp. 22526-22533. 10.1021/acs.jpcc.5b06825

Catlow, Charles 2015. Modelling and predicting crystal structures. Interdisciplinary Science Reviews 40 (3) , pp. 294-307. 10.1179/0308018815Z.000000000119

Catlow, Charles Richard, Buckeridge, J., Scanlon, D.O., Keal, T.W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S.M. and Sokol, A.A. 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) , 029702. 10.1103/PhysRevLett.115.029702

Catlow, Charles Richard 2015. Recent developments in the structural science of materials. IUCrJ 2 (4) , pp. 384-386. 10.1107/S2052252515010891

Rogers, Scott M., Catlow, C. Richard A., Chan-Thaw, Carine E., Gianolio, Diego, Gibson, Emma K., Gould, Anna L., Jian, Nan, Logsdail, Andrew J., Palmer, Richard E., Prati, Laura, Dimitratos, Nikolaos, Villa, Alberto and Wells, Peter P. 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, John, Butler, Keith T., Catlow, C. Richard A., Logsdail, Andrew J., Scanlon, David O., Shevlin, Stephen A., Woodley, Scott M., Sokol, Alexey A. and Walsh, Aron 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, David, Buckeridge, John, Logsdail, Andrew, Scanlon, David O., Sokol, Alexey A., Woodley, Scott and Catlow, Charles Richard 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, Veronique, Hemelsoet, Karen, Joos, Lennart and Catlow, Charles Richard 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., Hollingsworth, N., Roffey, A., Islam, H.-U., Goodall, J. B. M., Catlow, C. R. A., Darr, J. A., Bras, W., Sankar, G., Holt, K. B., Hogarth, G. and de Leeuw, N. H. 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications 51 (35) , pp. 7501-7504. 10.1039/C5CC02078F

Gibson, Emma K., Beale, Andrew M., Catlow, Charles Richard, Chutia, Arunabhiram, Gianolio, Diego, Gould, Anna, Kroner, Anna, Mohammed, Khaled M. H., Perdjon, Michal, Rogers, Scott M. and Wells, Peter P. 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, Ning, Woodley, Scott M and Catlow, Charles Richard 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, Henry, Shevlin, Stephen A and Catlow, Charles 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, Charles Richard 2015. Synchrotron radiation techniques in materials and environmental science. Philosophical Transactions- Royal Society of London Series a Mathematical Physical and Engineering Sciences 373 (2036) , 20130162. 10.1098/rsta.2013.0162

Cooper, C. S., Oldman, R. J. and Catlow, Charles Richard 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, Charles 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 , 016405. 10.1103/PhysRevLett.114.016405

O'Malley, A. J. and Catlow, Charles Richard 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

Brookes, Catherine, Wells, Peter P., Dimitratos, Nikolaos, Jones, Wilm, Gibson, Emma K., Morgan, David J., Cibin, Giannantonio, Nicklin, Chris, Mora-Fonz, David, Scanlon, David O., Catlow, C. R. A. and Bowker, Mike 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, Charles Richard, Deacon-Smith, Daniel E.E., Scanlon, David O., Sokol, Alexey A. and Woodley, Scott M. 2014. Interlayer cation exchange stabilizes polar perovskite surfaces. Advanced Materials 26 (42) , pp. 7252-7256. 10.1002/adma.201401858

Woodley, Scott M. and Catlow, Charles 2014. High performance computing in the chemistry of materials. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39) , 21001. 10.1039/C4CP90126F

Sokol, A. A., Farrow, M. R., Buckeridge, Joanna, Logsdail, Andrew, Catlow, Charles, 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, Charles 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, Nathan, Roffey, Anna, Islam, Husn-Ubayda, Mercy, Maxime, Roldan Martinez, Alberto, Bras, Wim, Wolthers, Mariette, Catlow, Charles, Sankar, Gopinathan, Hogarth, Graeme and de Leeuw, Nora H. 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, Andrew, Scanlon, David O. and Catlow, Charles Richard 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) , 155106. 10.1103/PhysRevB.90.155106

Han, Xiaoyu, Stewart, Henry Morgan, Shevlin, Stephen A. and Catlow, Charles 2014. Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons. Nano Letters 14 (8) , pp. 4607-4614. 10.1021/nl501658d

Berger, Daniel, Logsdail, Andrew J., Oberhofer, Harald, Farrow, Matthew R., Catlow, C. Richard A., Sherwood, Paul, Sokol, Alexey A., Blum, Volker and Reuter, Karsten 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141 (2) , 024105. 10.1063/1.4885816

Catlow, Charles Richard 2014. Crystallography, materials and computation. IUCrJ 1 (4) , pp. 200-201. 10.1107/S2052252514014122

Farrow, Matthew, Buckeridge, John, Catlow, Charles Richard, Logsdail, Andrew, Scanlon, David, Sokol, Alexey and Woodley, Scott 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2 (2) , pp. 248-263. 10.3390/inorganics2020248

Su, Ren, Tiruvalam, Ramchandra, Logsdail, Andrew J., He, Qian, Downing, Christopher A., Jensen, Mikkel T., Dimitratos, Nikolaos, Kesavan, Lokesh, Wells, Peter P., Bechstein, Ralf, Jensen, Henrik H., Wendt, Stefan, Catlow, C. Richard A., Kiely, Christopher J., Hutchings, Graham J. and Besenbacher, Flemming 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS Nano 8 (4) , pp. 3490-3497. 10.1021/nn500963m

Catlow, Charles Richard, Gould, A.L., Heard, C.J. and Logsdail, Andrew 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, Charles Richard, Butler, Keith T., Buckeridge, John and Walsh, Aron 2014. Crystal electron binding energy and surface work function control of tin dioxide. Physical Review B 89 (11) , 115320. 10.1103/PhysRevB.89.115320

Scanlon, David O, Buckeridge, John and Catlow, Charles 2014. Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe. Journal of Materials Chemistry C 2 (17) , pp. 3429-3438. 10.1039/c4tc00096j

Catlow, Charles Richard, Buckeridge, J., Scanlon, D.O., Veal, T.D., Ashwin, M.J. and Walsh, A. 2014. N incorporation and associated localized vibrational modes in GaSb. Physical Review B 89 (1) , 014107. 10.1103/PhysRevB.89.014107

Buckeridge, J, Scanlon, D. O., Walsh, A and Catlow, Charles 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

Downing, C.A., Sokol, A.A. and Catlow, Charles Richard 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, David O., Dunnill, Charles W., Buckeridge, John, Shevlin, Stephen A., Logsdail, Andrew J., Woodley, Scott M., Catlow, Charles Richard, Powell, Michael. J., Palgrave, Robert G., Parkin, Ivan P., Watson, Graeme W., Keal, Thomas W., Sherwood, Paul, Walsh, Aron and Sokol, Alexey A. 2013. Band alignment of rutile and anatase TiO2. Nature Materials 12 (9) , pp. 798-801. 10.1038/nmat3697