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Number of items: 211.

2025

Camino, Bruno; Buckeridge, John; Chancellor, Nicholas; Catlow, C Richard A; Ferrari, Anna Maria; Warburton, Paul A; Sokol, Alexey A; Camino, Bruno; Buckeridge, John; Chancellor, Nicholas; Catlow, C Richard A; Ferrari, Anna Maria; Warburton, Paul A; Sokol, Alexey A; Woodley, Scott M; - view fewer (2025) Exploring the thermodynamics of disordered materials with quantum computing. Science Advances , 11 (23) , Article eadt7156. 10.1126/sciadv.adt7156.

Catlow, CRA; (2025) Editorial: New Editor-in-Chief and the 360th anniversary of Philosophical Transactions. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 383 (2288) , Article 20240557. 10.1098/rsta.2024.0557.

Liu, T; Zhang, X; Guan, J; Chen, X; Lu, Y; Keal, TW; Buckeridge, J; ... Sokol, AA; + view all Liu, T; Zhang, X; Guan, J; Chen, X; Lu, Y; Keal, TW; Buckeridge, J; Catlow, CRA; Sokol, AA; - view fewer (2025) Origins of intrinsic p-type conductivity, p-n transition and substoichiometry in SrO. Journal of Materials Chemistry A 10.1039/d4ta07690g.

Matam, Santhosh K; Boudjema, Lotfi; Quesne, Matthew G; Taylor, James D; Catlow, C Richard A; (2025) A complementary experimental and computational study on methanol adsorption isotherms of H-ZSM-5. Physical Chemistry, Chemical Physics - PCCP , 27 (5) 10.1039/d4cp03761h.

Xie, Jijia; Fu, Cong; Quesne, Matthew G; Guo, Jian; Wang, Chao; Xiong, Lunqiao; Windle, Christopher D; ... Tang, Junwang; + view all Xie, Jijia; Fu, Cong; Quesne, Matthew G; Guo, Jian; Wang, Chao; Xiong, Lunqiao; Windle, Christopher D; Gadipelli, Srinivas; Guo, Zheng Xiao; Huang, Weixin; Catlow, C Richard A; Tang, Junwang; - view fewer (2025) Methane oxidation to ethanol by a molecular junction photocatalyst. Nature , 639 pp. 368-374. 10.1038/s41586-025-08630-x.

2024

Zhang, Xingfan; Blackman, Christopher; Palgrave, Robert G; Ashraf, Sobia; Dey, Avishek; Blunt, Matthew O; Zhang, Xu; ... Sokol, Alexey A; + view all Zhang, Xingfan; Blackman, Christopher; Palgrave, Robert G; Ashraf, Sobia; Dey, Avishek; Blunt, Matthew O; Zhang, Xu; Liu, Taifeng; Sun, Shijia; Zhu, Lei; Guan, Jingcheng; Lu, You; Keal, Thomas W; Buckeridge, John; Catlow, C Richard A; Sokol, Alexey A; - view fewer (2024) Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , 146 (24) pp. 16814-16829. 10.1021/jacs.4c05053.

2023

Catlow, C Richard A; (2023) Crystal structure prediction: achievements and opportunities. IUCRJ , 10 (Pt 2) pp. 143-144. 10.1107/S2052252523001835.

Delarmelina, Maicon; Dlamini, Mbongiseni W; Pattisson, Samuel; Davies, Philip R; Hutchings, Graham J; Catlow, C Richard A; (2023) The effect of dissolved chlorides on the photocatalytic degradation properties of titania in wastewater treatment. Physical Chemistry Chemical Physics 10.1039/d2cp03140j. (In press).

Edwards, Peter P; Pyper, Nicholas C; Jie, Xiangyu; Slocombe, Daniel R; Catlow, C Richard A; Islam, M Saiful; Dobson, Peter 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 123529. 10.1016/j.jssc.2022.123529.

Gianolio, D; Higham, MD; Quesne, MG; Aramini, M; Xu, R; Large, AI; Held, G; ... Arrigo, R; + view all Gianolio, D; Higham, MD; Quesne, MG; Aramini, M; Xu, R; Large, AI; Held, G; Velasco-Vélez, JJ; Haevecker, M; Knop-Gericke, A; Genovese, C; Ampelli, C; Schuster, ME; Perathoner, S; Centi, G; Catlow, CRA; Arrigo, R; - view fewer (2023) Interfacial Chemistry in the Electrocatalytic Hydrogenation of CO_{2} over C-Supported Cu-Based Systems. ACS Catalysis , 13 (9) pp. 5876-5895. 10.1021/acscatal.3c01288.

Guan, Jingcheng; Lu, You; Sen, Kakali; Abdul Nasir, Jamal; Desmoutier, Alec W; Hou, Qing; Zhang, Xingfan; ... Sokol, Alexey A; + view all Guan, Jingcheng; Lu, You; Sen, Kakali; Abdul Nasir, Jamal; Desmoutier, Alec W; Hou, Qing; Zhang, Xingfan; Logsdail, Andrew J; Dutta, Gargi; Beale, Andrew M; Strange, Richard W; Yong, Chin; Sherwood, Paul; Senn, Hans M; Catlow, C Richard A; Keal, Thomas W; Sokol, Alexey A; - view fewer (2023) Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 381 (2250) , Article 20220234. 10.1098/rsta.2022.0234.

Kabalan, Lara; Kowalec, Igor; Rigamonti, Santiago; Troppenz, Maria; Draxl, Claudia; Catlow, C Richard A; Logsdail, Andrew J; (2023) Investigation of the Pd(1−x)Znx alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter , 35 (40) , Article 405402. 10.1088/1361-648x/ace01a.

Lu, You; Sen, Kakali; Yong, Chin; Gunn, David SD; Purton, John A; Guan, Jingcheng; Desmoutier, Alec; ... Keal, Thomas W; + view all Lu, You; Sen, Kakali; Yong, Chin; Gunn, David SD; Purton, John A; Guan, Jingcheng; Desmoutier, Alec; Abdul Nasir, Jamal; Zhang, Xingfan; Zhu, Lei; Hou, Qing; Jackson-Masters, Joe; Watts, Sam; Hanson, Rowan; Thomas, Harry N; Jayawardena, Omal; Logsdail, Andrew J; Woodley, Scott M; Senn, Hans M; Sherwood, Paul; Catlow, C Richard A; Sokol, Alexey A; Keal, Thomas W; - view fewer (2023) Multiscale QM/MM modelling of catalytic systems with ChemShell. Physical Chemistry Chemical Physics 10.1039/d3cp00648d. (In press).

Matam, SK; Silverwood, IP; Boudjema, L; O'Malley, AJ; Catlow, CRA; (2023) Methanol diffusion and dynamics in zeolite H-ZSM-5 probed by quasi-elastic neutron scattering and classical molecular dynamics simulations. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 381 (2259) , Article 20220335. 10.1098/rsta.2022.0335.

Sharma, Pankaj; Sharma, Monika; Dearg, Malcolm; Wilding, Martin; Slater, Thomas JA; Catlow, C Richard 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 e202301239. 10.1002/anie.202301239. (In press).

Stacey, E; Quesne, MG; Catlow, CRA; (2023) Computational investigation of the structures and energies of microporous materials. Microporous and Mesoporous Materials , 358 , Article 112382. 10.1016/j.micromeso.2022.112382.

Wilding, Martin C; Sella, Andrea; Howard, Christopher A; Jorge Sobrido, Ana; Catlow, C Richard A; (2023) Exploring the length scales, timescales and chemistry of challenging materials (Part 1). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 381 (2258) , Article 20220353. 10.1098/rsta.2022.0353.

Wilding, Martin C; Sella, Andrea; Howard, Christopher A; Sobrido, Ana Jorge; Catlow, CRA; (2023) Exploring the length scales, timescales and chemistry of challenging materials (Part 2). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 381 (2259) , Article 20230175. 10.1098/rsta.2023.0175.

Xie, Zijuan; Buckeridge, John; Catlow, C Richard A; Zhang, Anping; Keal, Thomas W; Sherwood, Paul; Lu, You; ... Sokol, Alexey A; + view all Xie, Zijuan; Buckeridge, John; Catlow, C Richard A; Zhang, Anping; Keal, Thomas W; Sherwood, Paul; Lu, You; Woodley, Scott M; Sokol, Alexey A; - view fewer (2023) Overcoming the compensation of acceptors in GaN:Mg by defect complex formation. APL Materials , 11 (8) , Article 080701. 10.1063/5.0148858.

Zhang, Xingfan; Liu, Taifeng; Zhu, Lei; Guan, Jingcheng; Lu, You; Keal, Thomas W; Buckeridge, John; ... Sokol, Alexey A; + view all Zhang, Xingfan; Liu, Taifeng; Zhu, Lei; Guan, Jingcheng; Lu, You; Keal, Thomas W; Buckeridge, John; Catlow, Richard; Sokol, Alexey A; - view fewer (2023) Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides. Angewandte Chemie International Edition , Article e202308411. 10.1002/anie.202308411. (In press).

Zhu, Lei; Catlow, C Richard A; Hou, Qing; Zhang, Xingfan; Buckeridge, John; Sokol, Alexey A; (2023) Computational study of native defects and defect migration in wurtzite AlN: an atomistic approach. Journal of Materials Chemistry A: materials for energy and sustainability 10.1039/d2ta09503c. (In press).

2022

Abdul Nasir, Jamal; Guan, Jingcheng; Keal, Thomas W; Desmoutier, Alec W; Lu, You; Beale, Andrew M; Catlow, C Richard A; Abdul Nasir, Jamal; Guan, Jingcheng; Keal, Thomas W; Desmoutier, Alec W; Lu, You; Beale, Andrew M; Catlow, C Richard A; Sokol, Alexey A; - view fewer (2022) Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite. Journal of the American Chemical Society 10.1021/jacs.2c09823. (In press).

Catlow, CRA; Henry, L; Ngila, C; Taylor, M; (2022) Preface to 'Developing resilient energy systems'. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences , 380 (2221) , Article 20210131. 10.1098/rsta.2021.0131.

Crawley, James WM; Gow, Isla E; Lawes, Naomi; Kowalec, Igor; Kabalan, Lara; Catlow, C Richard A; Logsdail, Andrew J; ... Hutchings, Graham J; + view all Crawley, James WM; Gow, Isla E; Lawes, Naomi; Kowalec, Igor; Kabalan, Lara; Catlow, C Richard A; Logsdail, Andrew J; Taylor, Stuart H; Dummer, Nicholas F; Hutchings, Graham J; - view fewer (2022) Heterogeneous Trimetallic Nanoparticles as Catalysts. Chemical Reviews 10.1021/acs.chemrev.1c00493. (In press).

Daisley, Angela; Higham, Michael; Catlow, C Richard A; Hargreaves, Justin SJ; (2022) Experimental and theoretical investigations on the anti-perovskite nitrides Co3CuN, Ni3CuN and Co3MoN for ammonia synthesis. Faraday Discussions 10.1039/d2fd00151a. (In press).

de la Hidalga, Abraham Nieva; Goodall, Josephine; Anyika, Corinne; Matthews, Brian; Catlow, C Richard A; (2022) Designing a data infrastructure for catalysis science aligned to FAIR data principles. Catalysis Communications , 162 , Article 106384. 10.1016/j.catcom.2021.106384.

de la Hidalga, AN; Decarolis, D; Xu, S; Matam, S; Enciso, WYH; Goodall, J; Matthews, B; de la Hidalga, AN; Decarolis, D; Xu, S; Matam, S; Enciso, WYH; Goodall, J; Matthews, B; Catlow, CRA; - view fewer (2022) A Workflow Demonstrator for Processing Catalysis Research Data. Data Intelligence , 4 (2) pp. 455-470. 10.1162/dint_a_00143.

Delarmelina, Maicon; Carneiro, Jose Walkimar de M; Catlow, C Richard A; Buhl, Michael; (2022) Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds. Catalysis Communications , 162 , Article 106385. 10.1016/j.catcom.2021.106385.

Delarmelina, Maicon; Catlow, C Richard A; (2022) Cation-doping strategies for tuning of zirconia acid-base properties. Royal Society Open Science , 9 (2) , Article 211423. 10.1098/rsos.211423.

Higham, Michael D; Zeinalipour-Yazdi, Constantinos D; Hargreaves, Justin SJ; Catlow, C Richard A; (2022) Mechanism of ammonia synthesis on Fe3Mo3N. Faraday Discussions 10.1039/d2fd00148a. (In press).

Khan, AZ; Alitt, J; Germaney, R; Hamada, I; Wells, PP; Dimitratos, N; Catlow, CRA; ... Chutia, A; + view all Khan, AZ; Alitt, J; Germaney, R; Hamada, I; Wells, PP; Dimitratos, N; Catlow, CRA; Villa, A; Chutia, A; - view fewer (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 211516. 10.1098/rsos.211516.

Kowalec, Igor; Kabalan, Lara; Catlow, C Richard A; Logsdail, Andrew J; (2022) A computational study of direct CO₂ hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics , 16 (24) pp. 9360-9373. 10.1039/d2cp01019d.

Liu, Taifeng; Zhang, Xingfan; Guan, Jingcheng; Catlow, C Richard A; Walsh, Aron; Sokol, Alexey A; Buckeridge, John; (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.

Minova, Ivalina B; Bühl, Michael; Matam, Santhosh K; Catlow, C Richard A; Frogley, Mark D; Cinque, Gianfelice; Wright, Paul A; Minova, Ivalina B; Bühl, Michael; Matam, Santhosh K; Catlow, C Richard A; Frogley, Mark D; Cinque, Gianfelice; Wright, Paul A; Howe, Russell F; - view fewer (2022) Carbene-like reactivity of methoxy groups in a single crystal SAPO-34 MTO catalyst. Catalysis Science and Technology , 12 (7) 10.1039/d1cy02361f.

Ortiz-Roldan, Jose M; Balestra, Salvador RG; Bueno-Perez, Rocio; Calero, Sofía; Garcia-Perez, Elena; Catlow, C Richard A; Ruiz-Salvador, A Rabdel; Ortiz-Roldan, Jose M; Balestra, Salvador RG; Bueno-Perez, Rocio; Calero, Sofía; Garcia-Perez, Elena; Catlow, C Richard A; Ruiz-Salvador, A Rabdel; Hamad, Said; - view fewer (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 20220201. 10.1098/rspa.2022.0201.

Qi, G; Davies, TE; Nasrallah, A; Sainna, MA; Howe, AGR; Lewis, RJ; Quesne, M; ... Hutchings, GJ; + view all Qi, G; Davies, TE; Nasrallah, A; Sainna, MA; Howe, AGR; Lewis, RJ; Quesne, M; Catlow, CRA; Willock, DJ; He, Q; Bethell, D; Howard, MJ; Murrer, BA; Harrison, B; Kiely, CJ; Zhao, X; Deng, F; Xu, J; Hutchings, GJ; - view fewer (2022) Au-ZSM-5 catalyses the selective oxidation of CH4 to CH3OH and CH3COOH using O2. Nature Catalysis , 5 pp. 45-54. 10.1038/s41929-021-00725-8.

Sharma, Pankaj; Slater, Thomas JA; Sharma, Monika; Bowker, Michael; Catlow, C Richard A; (2022) Enhanced H2O2 Production via Photocatalytic O2 Reduction over Structurally-Modified Poly(heptazine imide). Chemistry of Materials 10.1021/acs.chemmater.2c00528. (In press).

Silveri, Fabrizio; Quesne, Matthew G; Viñes, Francesc; Illas, Francesc; Catlow, C Richard A; de Leeuw, Nora H; (2022) Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study. The Journal of Physical Chemistry C , 126 (11) pp. 5138-5150. 10.1021/acs.jpcc.1c10180.

Zhang, Man; Xu, Shaojun; Boubeche, Mebrouka; Decarolis, Donato; Huang, Yizhe; Liu, Biying; Gibson, Emma K; ... Yan, Kai; + view all Zhang, Man; Xu, Shaojun; Boubeche, Mebrouka; Decarolis, Donato; Huang, Yizhe; Liu, Biying; Gibson, Emma K; Li, Xin; Wang, Yuchen; Luo, Huixia; Catlow, C Richard A; Yan, Kai; - view fewer (2022) Designed TiS2 nanosheets for efficient electrocatalytic reductive amination of biomass-derived furfurals. Green Chemistry , 24 pp. 9570-9578. 10.1039/d2gc03234a.

Zhang, Xingfan; Zhu, Lei; Hou, Qing; Guan, Jingcheng; Lu, You; Keal, Thomas W; Buckeridge, John; ... Sokol, Alexey A; + view all Zhang, Xingfan; Zhu, Lei; Hou, Qing; Guan, Jingcheng; Lu, You; Keal, Thomas W; Buckeridge, John; Catlow, C Richard A; Sokol, Alexey A; - view fewer (2022) Toward a Consistent Prediction of Defect Chemistry in CeO2. Chemistry of Materials 10.1021/acs.chemmater.2c03019.

2021

Catlow, CRA; (2021) Concluding remarks: Reaction mechanisms in catalysis: perspectives and prospects. Faraday Discuss 10.1039/d1fd00027f. (In press).

Chadwick, A; Catlow, CRA; (2021) A tribute to the scientific career of Neville Greaves: the Daresbury years. Journal of Physics: Condensed Matter , 33 (32) , Article 320401. 10.1088/1361-648X/ac02e2.

Cherkasov, N; Murzin, DY; Catlow, CRA; Chutia, A; (2021) Selectivity of the Lindlar catalyst in alkyne semi-hydrogenation: a direct liquid-phase adsorption study. Catalysis Science & Technology 10.1039/d1cy01016f. (In press).

Decarolis, D; Clark, AH; Pellegrinelli, T; Nachtegaal, M; Lynch, EW; Catlow, CRA; Gibson, EK; ... Wells, PP; + view all Decarolis, D; Clark, AH; Pellegrinelli, T; Nachtegaal, M; Lynch, EW; Catlow, CRA; Gibson, EK; Goguet, A; Wells, PP; - view fewer (2021) Spatial Profiling of a Pd/Al2O3 Catalyst during Selective Ammonia Oxidation. ACS Catalysis pp. 2141-2149. 10.1021/acscatal.0c05356.

Delarmelina, M; Deshmukh, G; Goguet, A; Catlow, CRA; Manyar, H; (2021) Role of Sulfation of Zirconia Catalysts in Vapor Phase Ketonization of Acetic Acid. Journal of Physical Chemistry C , 125 (50) pp. 27578-27595. 10.1021/acs.jpcc.1c06920.

Greer, AJ; Taylor, SFR; Daly, H; Quesne, MG; de Leeuw, NH; Catlow, CRA; Jacquemin, J; Greer, AJ; Taylor, SFR; Daly, H; Quesne, MG; de Leeuw, NH; Catlow, CRA; Jacquemin, J; Hardacre, C; - view fewer (2021) Combined Experimental and Theoretical Study of the Competitive Absorption of CO2 and NO2 by a Superbase Ionic Liquid. ACS Sustainable Chemistry & Engineering , 9 (22) pp. 7578-7586. 10.1021/acssuschemeng.1c01451.

Hou, Q; Buckeridge, J; Walsh, A; Xie, Z; Lu, Y; Keal, TW; Guan, J; ... Sokol, AA; + view all Hou, Q; Buckeridge, J; Walsh, A; Xie, Z; Lu, Y; Keal, TW; Guan, J; Woodley, SM; Catlow, CRA; Sokol, AA; - view fewer (2021) The Interplay of Interstitial and Substitutional Copper in Zinc Oxide. Frontiers in Chemistry , 9 , Article 780935. 10.3389/fchem.2021.780935.

Kabalan, L; Kowalec, I; Catlow, CRA; Logsdail, AJ; (2021) A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces. Physical Chemistry Chemical Physics , 23 pp. 14649-14661. 10.1039/d1cp01602d.

Kang, L; Wang, B; Thetford, A; Wu, K; Danaie, M; He, Q; Gibson, E; ... Wang, FR; + view all Kang, L; Wang, B; Thetford, A; Wu, K; Danaie, M; He, Q; Gibson, E; Sun, L-D; Asakura, H; Catlow, R; Wang, FR; - view fewer (2021) Design, Identification, and Evolution of a Surface Ruthenium(II/III) Single Site for CO Activation. Angewandte Chemie: International Edition , 60 (3) pp. 1212-1219. 10.1002/anie.202008370.

Laassiri, S; Zeinalipour-Yazdi, CD; Bion, N; Catlow, CRA; Hargreaves, JSJ; (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, B; Xu, S; Zhang, M; Li, X; Decarolis, D; Liu, Y; Wang, Y; ... Yan, K; + view all Liu, B; Xu, S; Zhang, M; Li, X; Decarolis, D; Liu, Y; Wang, Y; Gibson, EK; Catlow, CRA; Yan, K; - view fewer (2021) Electrochemical upgrading of biomass-derived 5-hydroxymethylfurfural and furfural over oxygen vacancy-rich NiCoMn-layered double hydroxides nanosheets. Green Chemistry , 23 pp. 4034-4043. 10.1039/d1gc00901j.

Matam, SK; Catlow, CRA; Silverwood, IP; O'Malley, AJ; (2021) Methanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study. Topics in Catalysis 10.1007/s11244-021-01450-z. (In press).

Nasrallah, A; Engel, J; Catlow, CRA; Willock, DJ; (2021) Density Functional Theory Study of the Partial Oxidation of Methane to Methanol on Au and Pd Surfaces. The Journal of Physical Chemistry C , 125 (34) pp. 18770-18785. 10.1021/acs.jpcc.1c06206.

Nastase, SAF; Logsdail, AJ; Catlow, CRA; (2021) QM/MM study of the reactivity of zeolite bound methoxy and carbene groups. Physical Chemistry Chemical Physics , 23 pp. 17634-17644. 10.1039/d1cp02535j.

Negahdar, L; Omori, NE; Quesne, MG; Frogley, MD; Cacho-Nerin, F; Jones, W; Price, SWT; ... Beale, AM; + view all Negahdar, L; Omori, NE; Quesne, MG; Frogley, MD; Cacho-Nerin, F; Jones, W; Price, SWT; Catlow, CRA; Beale, AM; - view fewer (2021) Elucidating the Significance of Copper and Nitrate Speciation in Cu-SSZ-13 for N₂O Formation during NH₃-SCR. ACS Catalysis , 11 pp. 13091-13101. 10.1021/acscatal.1c03174.

Ortmayer, M; Hardy, FJ; Quesne, MG; Fisher, K; Levy, C; Heyes, DJ; Catlow, CRA; ... Green, AP; + view all Ortmayer, M; Hardy, FJ; Quesne, MG; Fisher, K; Levy, C; Heyes, DJ; Catlow, CRA; De Visser, SP; Rigby, SEJ; Hay, S; Green, AP; - view fewer (2021) A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase. Journal of the American Chemical Society , 1 (7) pp. 913-918. 10.1021/jacsau.1c00145.

Panchal, M; Callison, J; Skukauskas, V; Gianolio, D; Cibin, G; York, APE; Schuster, ME; ... Gibson, EK; + view all Panchal, M; Callison, J; Skukauskas, V; Gianolio, D; Cibin, G; York, APE; Schuster, ME; Hyde, TI; Collier, P; Catlow, CRA; Gibson, EK; - view fewer (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) , Article 284001. 10.1088/1361-648x/abfe16.

Phaahla, TM; Sokol, AA; Catlow, CRA; Woodley, SM; Ngoepe, PE; Chauke, HR; (2021) The Thermal Agitated Phase Transitions on the Ti-32 Nanocluster: a Molecular Dynamics Simulation Study. South African Journal of Chemistry , 74 pp. 17-22. 10.17159/0379-4350/2021/v74a4.

Quesne, MG; Catlow, CRA; De Leeuw, NH; (2021) How bulk and surface properties of Ti₄SiC₃, V₄SiC₃, Nb₄SiC₃ and Zr₄SiC₃ tune reactivity: a computational study. Faraday Discussions 10.1039/d1fd00004g. (In press).

Sarma, PJ; Dowerah, D; Gour, NK; Logsdail, AJ; Catlow, CRA; Deka, RC; (2021) Tuning the transition barrier of H₂ dissociation in the hydrogenation of CO₂ to formic acid on Ti-doped Sn₂O₄ clusters. Physical Chemistry Chemical Physics , 23 (1) pp. 204-210. 10.1039/D0CP04472E.

Smith, Louise R; Sainna, Mala A; Douthwaite, Mark; Davies, Thomas E; Dummer, Nicholas F; Willock, David J; Knight, David W; ... Hutchings, Graham J; + view all 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; Hutchings, Graham J; - view fewer (2021) Gas Phase Glycerol Valorization over Ceria Nanostructures with Well-Defined Morphologies. ACS Catalysis , 11 (8) pp. 4893-4907. 10.1021/acscatal.0c05606.

Xu, S; Han, X; Ma, Y; Duong, TD; Lin, L; Gibson, EK; Sheveleva, A; ... Schröder, M; + view all Xu, S; Han, X; Ma, Y; Duong, TD; Lin, L; Gibson, EK; Sheveleva, A; Chansai, S; Walton, A; Ngo, DT; Frogley, MD; Tang, CC; Tuna, F; McInnes, EJL; Catlow, CRA; Hardacre, C; Yang, S; Schröder, M; - view fewer (2021) Catalytic decomposition of NO2 over a copper-decorated metal–organic framework by non-thermal plasma. Cell Reports Physical Science , 2 (2) , Article 100349. 10.1016/j.xcrp.2021.100349.

Zeinalipour-Yazdi, CD; Hargreaves, JSJ; Laassiri, S; Catlow, CRA; (2021) A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science , 8 (11) , Article 210952. 10.1098/rsos.210952.

Zhang, R; Chutia, A; Sokol, AA; Chadwick, D; Catlow, CRA; (2021) A computational investigation of the adsorption of small copper clusters on the CeO_{2}(110) surface. Physical Chemistry Chemical Physics , 23 pp. 19329-19342. 10.1039/d1cp02973h.

2020

Agarwal, N; Thomas, L; Nasrallah, A; Sainna, MA; Freakley, SJ; Edwards, JK; Catlow, CRA; ... Willock, DJ; + view all Agarwal, N; Thomas, L; Nasrallah, A; Sainna, MA; Freakley, SJ; Edwards, JK; Catlow, CRA; Hutchings, GJ; Taylor, SH; Willock, DJ; - view fewer (2020) The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study. Catalysis Today 10.1016/j.cattod.2020.09.001. (In press).

Campisi, S; Beevers, C; Nasrallah, A; Catlow, CRA; Chan-Thaw, CE; Manzoli, M; Dimitratos, N; ... Villa, A; + view all Campisi, S; Beevers, C; Nasrallah, A; Catlow, CRA; Chan-Thaw, CE; Manzoli, M; Dimitratos, N; Willock, DJ; Roldan, A; Villa, A; - view fewer (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.

Catlow, CRA; Wells, P; Gianolio, D; (2020) Synchrotron radiation techniques in catalytic science. Physical Chemistry Chemical Physics , 22 (34) pp. 18745-18746. 10.1039/d0cp90186e.

Chutia, A; Thetford, A; Stamatakis, M; Catlow, CRA; (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.

Delarmelina, M; Quesne, MG; Catlow, CRA; (2020) Modelling the bulk properties of ambient pressure polymorphs of zirconia. Physical Chemistry Chemical Physics , 22 (12) pp. 6660-6676. 10.1039/d0cp00032a.

Dervin, D; O'Malley, AJ; Falkowska, M; Chansai, S; Silverwood, IP; Hardacre, C; Catlow, CRA; (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.

Engel, J; Schwartz, E; Catlow, CRA; Roldan, A; (2020) The influence of oxygen vacancy and Ce3+ ion positions on the properties of small gold clusters supported on CeO2-x(111). Journal of Materials Chemistry A , 8 (31) pp. 15695-15705. 10.1039/d0ta01398f.

Hardacre, C; Beale, AM; Gibson, EK; Goodall, JBM; Goguet, A; Kondrat, SA; Malta, G; ... Catlow, CRA; + view all Hardacre, C; Beale, AM; Gibson, EK; Goodall, JBM; Goguet, A; Kondrat, SA; Malta, G; Stere, C; Wells, PP; Hutchings, GJ; Catlow, CRA; - view fewer (2020) Synchrotron Radiation and Catalytic Science. Synchrotron Radiation News , 33 (1) pp. 10-14. 10.1080/08940886.2020.1701368.

Higham, MD; Mora-Fonz, D; Sokol, AA; Woodley, SM; Catlow, CRA; (2020) Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (0001̄) surfaces. Journal of Materials Chemistry A 10.1039/d0ta08351h. (In press).

Higham, MD; Quesne, MG; Catlow, CRA; (2020) Mechanism of CO₂ conversion to methanol over Cu(110) and Cu(100) surfaces. Dalton Transactions , 49 (25) pp. 8478-8497. 10.1039/d0dt00754d.

Matam, SK; Moffat, C; Hellier, P; Bowker, M; Silverwood, IP; Catlow, CRA; Jackson, SD; ... Gibson, EK; + view all Matam, SK; Moffat, C; Hellier, P; Bowker, M; Silverwood, IP; Catlow, CRA; Jackson, SD; Craswell, J; Wells, PP; Parker, SF; Gibson, EK; - view fewer (2020) Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenation of Propane. Catalysts , 10 (12) , Article 1370. 10.3390/catal10121370.

Matam, SK; Nastase, SAF; Logsdail, AJ; Catlow, CRA; (2020) Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science , 11 (26) pp. 6805-6814. 10.1039/d0sc01924k.

Minova, IB; Matam, SK; Greenaway, A; Catlow, CRA; Frogley, MD; Cinque, G; Wright, PA; Minova, IB; Matam, SK; Greenaway, A; Catlow, CRA; Frogley, MD; Cinque, G; Wright, PA; Howe, RF; - view fewer (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.

Mora-Fonz, D; Schön, JC; Prehl, J; Woodley, SM; Catlow, CRA; Shluger, AL; Sokol, AA; (2020) Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Journal of Materials Chemistry A 10.1039/d0ta03667f. (In press).

Nasir, JA; Rehman, ZU; Shah, SNA; Khan, A; Butler, IS; Catlow, CRA; (2020) Recent developments and perspectives in CdS-based photocatalysts for water splitting. Journal of Materials Chemistry A 10.1039/d0ta05834c. (In press).

Nastase, SAF; Catlow, CRA; Logsdail, AJ; (2020) QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y. Physical Chemistry Chemical Physics 10.1039/d0cp05392a.

Nastase, SAF; Cnudde, P; Vanduyfhuys, L; De Wispelaere, K; Van Speybroeck, V; Catlow, CRA; Logsdail, AJ; (2020) Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations. ACS Catalysis , 10 (15) pp. 8904-8915. 10.1021/acscatal.0c01454.

O'Malley, AJ; García Sakai, V; Dimitratos, N; Jones, W; Catlow, CRA; Parker, SF; (2020) Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 378 (2176) , Article 20200063. 10.1098/rsta.2020.0063.

Venezia, B; Cao, E; Matam, SK; Waldron, C; Cibin, G; Gibson, EK; Golunski, S; ... Gavriilidis, A; + view all Venezia, B; Cao, E; Matam, SK; Waldron, C; Cibin, G; Gibson, EK; Golunski, S; Wells, PP; Silverwood, I; Catlow, CRA; Sankar, G; Gavriilidis, A; - view fewer (2020) Silicon microfabricated reactor for operando XAS/DRIFTS studies of heterogeneous catalytic reactions. Catalysis Science & Technology , 10 (32) pp. 7842-7856. 10.1039/d0cy01608j.

Wolf, M; Gibson, EK; Olivier, EJ; Neethling, JH; Catlow, CRA; Fischer, N; Claeys, M; (2020) In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts. Catalysis Today , 342 pp. 71-78. 10.1016/j.cattod.2019.01.065.

Woodley, SM; Day, GM; 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 20190600. 10.1098/rsta.2019.0600.

Xie, B; Wong, RJ; Tan, TH; Higham, M; Gibson, EK; Decarolis, D; Callison, J; ... Amal, R; + view all Xie, B; Wong, RJ; Tan, TH; Higham, M; Gibson, EK; Decarolis, D; Callison, J; Aguey-Zinsou, K-F; Bowker, M; Catlow, CRA; Scott, J; Amal, R; - view fewer (2020) Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina. Nature Communications , 11 (1) , Article 1615. 10.1038/s41467-020-15445-z.

2019

Abdullah, N; Bahruji, H; Rogers, SM; Wells, PP; Catlow, CRA; 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.

Buckeridge, J; Veal, TD; Catlow, CRA; Scanlon, DO; (2019) Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B , 100 (3) , Article 035207. 10.1103/PhysRevB.100.035207.

Catlow, CRA; (2019) Computational and materials structural science. [Editorial comment]. IUCrJ , 6 (4) pp. 501-502. 10.1107/S2052252519009114.

Dann, EK; Gibson, EK; Blackmore, RH; Catlow, CRA; Collier, P; Chutia, A; Erden, TE; ... Wells, PP; + view all Dann, EK; Gibson, EK; Blackmore, RH; Catlow, CRA; Collier, P; Chutia, A; Erden, TE; Hardacre, C; Kroner, A; Nachtegaal, M; Raj, A; Rogers, SM; Taylor, SFR; Thompson, P; Tierney, GF; Zeinalipour-Yazdi, CD; Goguet, A; Wells, PP; - view fewer (2019) Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy. Nature Catalysis , 2 (2) pp. 157-163. 10.1038/s41929-018-0213-3.

Dann, EK; Gibson, EK; Catlow, CRA; Celorrio, V; Collier, P; Eralp, T; Amboage, M; ... Wells, PP; + view all Dann, EK; Gibson, EK; Catlow, CRA; Celorrio, V; Collier, P; Eralp, T; Amboage, M; Hardacre, C; Stere, C; Kroner, A; Raj, A; Rogers, S; Goguet, A; Wells, PP; - view fewer (2019) Combined spatially resolved operando spectroscopy: New insights into kinetic oscillations of CO oxidation on Pd/γ-Al 2O3. Journal of Catalysis , 373 pp. 201-208. 10.1016/j.jcat.2019.03.037.

Greenaway, A; Marberger, A; Thetford, A; Lezcano-Gonzalez, I; Agote-Aran, M; Nachtegaal, M; Ferri, D; ... Beale, AM; + view all Greenaway, A; Marberger, A; Thetford, A; Lezcano-Gonzalez, I; Agote-Aran, M; Nachtegaal, M; Ferri, D; Kröcher, O; Catlow, CRA; Beale, AM; - view fewer (2019) Detection of Key Transient Cu Intermediates in SSZ-13 During NH₃-SCR deNOₓ by Modulation Excitation IR spectroscopy. Chemical Science 10.1039/c9sc04905c. (In press).

Greer, AJ; Taylor, SFR; Daly, H; Quesne, M; Catlow, CRA; Jacquemin, J; 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.

Hasnain, SS; Catlow, CRA; (2019) Synchrotron science in the UK: NINA, the SRS and Diamond. [Editorial comment]. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 377 (2147) pp. 501-502. 10.1098/rsta.2019.0147.

Jones, W; Wells, PP; Gibson, EK; Chutia, A; Silverwood, IP; Catlow, CRA; Bowker, M; (2019) Carbidisation of Pd Nanoparticles by Ethene Decomposition with Methane Production. ChemCatChem , 11 (17) pp. 4334-4339. 10.1002/cctc.201900795.

Logsdail, AJ; Downing, CA; Keal, TW; Sherwood, P; Sokol, AA; Catlow, CRA; (2019) Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO. Journal of Physical Chemistry C 10.1021/acs.jpcc.8b07846. (In press).

Minova, IB; Matam, SK; Greenaway, A; Catlow, CRA; Frogley, MD; Cinque, G; Wright, PA; Minova, IB; Matam, SK; Greenaway, A; Catlow, CRA; Frogley, MD; Cinque, G; Wright, PA; Howe, RF; - view fewer (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.

Nastase, SAF; O'Malley, AJ; Catlow, CRA; Logsdail, AJ; (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.

Nyathi, TM; Fischer, N; York, APE; Morgan, DJ; Hutchings, GJ; Gibson, EK; Wells, PP; ... Claeys, M; + view all Nyathi, TM; Fischer, N; York, APE; Morgan, DJ; Hutchings, GJ; Gibson, EK; Wells, PP; Catlow, CRA; Claeys, M; - view fewer (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.

Potter, ME; O'Malley, AJ; Chapman, S; Kezina, J; Newland, SH; Silverwood, IP; Mukhopadhyay, S; ... Raja, R; + view all Potter, ME; O'Malley, AJ; Chapman, S; Kezina, J; Newland, SH; Silverwood, IP; Mukhopadhyay, S; Carravetta, M; Mezza, TM; Parker, SF; Catlow, CRA; Raja, R; - view fewer (2019) 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.

Quesne, MG; Roldan, A; de Leeuw, NH; Catlow, CRA; (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. 10750-10760. 10.1039/c9cp00924h.

Quesne, MG; Silveri, F; de Leeuw, NH; Catlow, CRA; (2019) Advances in sustainable catalysis: A computational perspective. Frontiers in Chemistry , 7 , Article 182. 10.3389/fchem.2019.00182.

Silveri, F; Quesne, MG; Roldan, A; de Leeuw, NH; Catlow, CRA; (2019) Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics , 21 (10) pp. 5335-5343. 10.1039/c8cp05975f.

Tierney, GF; Decarolis, D; Abdullah, N; Rogers, SM; Hayama, S; Briceno De Gutierrez, M; Villa, A; ... Wells, PP; + view all Tierney, GF; Decarolis, D; Abdullah, N; Rogers, SM; Hayama, S; Briceno De Gutierrez, M; Villa, A; Catlow, CRA; Collier, P; Dimitratos, N; Wells, PP; - view fewer (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.

Wolf, M; Roberts, SJ; Marquart, W; Olivier, EJ; Luchters, NTJ; Gibson, EK; Catlow, CRA; ... Claeys, M; + view all Wolf, M; Roberts, SJ; Marquart, W; Olivier, EJ; Luchters, NTJ; Gibson, EK; Catlow, CRA; Neethling, JH; Fischer, N; Claeys, M; - view fewer (2019) Synthesis, characterisation and water-gas shift activity of nano-particulate mixed-metal (Al, Ti) cobalt oxides. Dalton Transactions , 48 (36) pp. 13858-13868. 10.1039/c9dt01634a.

Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; ... Sokol, AA; + view all Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; Farrow, MR; Scanlon, DO; Woodly, SM; Sokol, AA; - view fewer (2019) Donor and acceptor characteristics of native point defects in GaN. Journal of Physics D: Applied Physics , 52 (33) , Article 335104. 10.1088/1361-6463/ab2033.

Yong, Y; Zhou, Q; Su, X; Kuang, Y; Catlow, CRA; 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 (111153) 10.1016/j.molliq.2019.111153.

Zachariou, A; Hawkins, A; Lennon, D; Parker, SF; Suwardiyanto, .; Matam, SK; Catlow, CRA; ... Howe, RF; + view all Zachariou, A; Hawkins, A; Lennon, D; Parker, SF; Suwardiyanto, .; Matam, SK; Catlow, CRA; Collier, P; Hameed, A; McGregor, J; Howe, RF; - view fewer (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.

Zeinalipour-Yazdi, CD; Catlow, CRA; (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. 22331-22343. 10.1039/c9cp02968k.

2018

Aniagyei, A; Dzade, NY; Tia, R; Adei, E; Catlow, CRA; De Leeuw, NH; (2018) Ab initio investigation of O₂ adsorption on Ca-doped LaMnO₃ cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics , 20 (45) pp. 28685-28698. 10.1039/c8cp02137f.

Buckeridge, J; Catlow, CRA; Farrow, MR; Logsdail, AJ; Scanlon, DO; Keal, TW; Sherwood, P; ... Walsh, A; + view all Buckeridge, J; Catlow, CRA; Farrow, MR; Logsdail, AJ; Scanlon, DO; Keal, TW; Sherwood, P; Woodley, SM; Sokol, AA; Walsh, A; - view fewer (2018) Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides. Physical Review Materials , 2 (5) , Article 054604. 10.1103/PhysRevMaterials.2.054604.

Callison, J; Subramanian, ND; Rogers, SM; Chutia, A; Gianolio, D; Catlow, CRA; Wells, PP; Callison, J; Subramanian, ND; Rogers, SM; Chutia, A; Gianolio, D; Catlow, CRA; Wells, PP; Dimitratos, N; - view fewer (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.

Catlow, CRA; (2018) The structural science of functional materials. [Editorial comment]. IUCrJ , 5 (1) 10.1107/S2052252517018474.

Chutia, A; Willock, DJ; Catlow, CRA; (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.

Gould, AL; Catlow, CRA; Logsdail, AJ; (2018) Computational investigation of CO adsorbed on Au-x, Ag-x and (AuAg)(x) nanoclusters (x=1-5, 147) and monometallic Au and Ag low-energy surfaces. European Physical Journal B , 91 (2) 10.1140/epjb/e2017-80280-7.

Hou, Q; Buckeridge, J; Lazauskas, T; Mora-Fonz, D; Sokol, AA; Woodley, SM; Catlow, CRA; (2018) Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies. Journal of Materials Chemistry C , 6 (45) pp. 12386-12395. 10.1039/c8tc04760j.

Lazauskas, T; Sokol, AA; Buckeridge, J; Catlow, CRA; Escher, SGET; Farrow, MR; Mora-Fonz, D; ... Woodley, SM; + view all Lazauskas, T; Sokol, AA; Buckeridge, J; Catlow, CRA; Escher, SGET; Farrow, MR; Mora-Fonz, D; Blum, VW; Phaahla, TM; Chauke, HR; Ngoepe, PE; Woodley, SM; - view fewer (2018) Thermodynamically accessible titanium clusters TiN, N = 2-32. Physical Chemistry Chemical Physics : PCCP 10.1039/c8cp00406d. (In press).

Lu, Y; Farrow, MR; Fayon, P; Logsdail, AJ; Sokol, AA; Catlow, CRA; Sherwood, P; Lu, Y; Farrow, MR; Fayon, P; Logsdail, AJ; Sokol, AA; Catlow, CRA; Sherwood, P; Keal, TW; - view fewer (2018) An Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment. Journal of Chemical Theory and Computation 10.1021/acs.jctc.8b01036. (In press).

Mancardi, Giulia; (2018) Computational Study of the Nucleation of Calcium Phosphate. Doctoral thesis (Ph.D), UCL (University College London).

Matam, SK; Howe, RF; Thetford, A; Catlow, CRA; (2018) Room temperature methoxylation in zeolite H-ZSM-5: an operando DRIFTS/mass spectrometric study. Chemical Communications , 54 (91) pp. 12875-12878. 10.1039/c8cc07444e.

Matam, SK; O'Malley, AJ; Catlow, CRA; Suwardiyanto, .; Collier, P; Hawkins, AP; Zachariou, A; ... Howe, RF; + view all Matam, SK; O'Malley, AJ; Catlow, CRA; Suwardiyanto, .; Collier, P; Hawkins, AP; Zachariou, A; Lennon, D; Silverwood, I; Parker, SF; Howe, RF; - view fewer (2018) The effects of MTG catalysis on methanol mobility in ZSM-5. Catalysis Science & Technology , 8 (13) pp. 3304-3312. 10.1039/c8cy00422f.

Mazibuko, AF; Chauke, HR; Ngoepe, PE; Catlow, CRA; (2018) Interatomic potential parameters for Li-Cl-Ti interaction. In: IOP Conference Series: Materials Science and Engineering. IOP

O'Malley, AJ; Sarwar, M; Armstrong, J; Catlow, CRA; Silverwood, IP; York, APE; 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.

Quesne, MG; Roldan, A; De Leeuw, NH; Catlow, CRA; (2018) Bulk and surface properties of metal carbides: Implications for catalysis. Physical Chemistry Chemical Physics , 20 (10) pp. 6905-6916. 10.1039/c7cp06336a.

Rogers, S; Catlow, CRA; Gianolio, D; Wells, PP; 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.

Takada, A; Glaser, KJ; Bell, RG; Catlow, CRA; (2018) Molecular dynamics study of tridymite. IUCrJ , 5 (3) pp. 325-334. 10.1107/S2052252518004803.

Walsh, A; Sokol, AA; Buckeridge, J; Scanlon, DO; Catlow, CRA; (2018) Oxidation States and Ionicity. Nature Materials , 17 pp. 958-964. 10.1038/s41563-018-0165-7.

Wang, Y; Silveri, F; Bayazit, MK; Ruan, Q; Li, Y; Xie, J; Catlow, CRA; Wang, Y; Silveri, F; Bayazit, MK; Ruan, Q; Li, Y; Xie, J; Catlow, CRA; Tang, J; - view fewer (2018) Bandgap Engineering of Organic Semiconductors for Highly Efficient Photocatalytic Water Splitting. Advanced Energy Materials , 8 (24) 10.1002/aenm.201801084.

Zeinalipour-Yazdi, CD; Hargreaves, JSJ; Catlow, CRA; (2018) Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N. The Journal of Physical Chemistry C , 122 (11) pp. 6078-6082. 10.1021/acs.jpcc.7b12364.

Zeinalipour-Yazdi, CD; Hargreaves, JSJ; Laassiri, S; Catlow, CRA; (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.

2017

Adedigba, A-L; Sankar, G; Catlow, CRA; Du, Y; Xi, S; 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.

Boateng, IW; Tia, R; Adei, E; Dzade, NY; Catlow, CRA; De Leeuw, NH; (2017) A DFT plus U investigation of hydrogen adsorption on the LaFeO3(010) surface. Physical Chemistry Chemical Physics , 19 (10) pp. 7399-7409. 10.1039/C6CP08698E.

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

Catlow, CRA; Buckeridge, J; Farrow, MR; Logsdail, A; Sokol, AA; (2017) Quantum mechanical/molecular mechanical (QM/MM) approaches. In: Dronskowski, R and Shinichi, K and Stein, A, (eds.) Handbook of Solid State Chemistry. (pp. 647-680). Wiley: Weinheim, Germany.

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

Chutia, A; Gibson, EK; Farrow, MR; Wells, PP; Scanlon, DO; Dimitratos, N; Willock, DJ; Chutia, A; Gibson, EK; Farrow, MR; Wells, PP; Scanlon, DO; Dimitratos, N; Willock, DJ; Catlow, CRA; - view fewer (2017) The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics , 19 (40) pp. 27191-27203. 10.1039/c7cp04144f.

Dann, EK; Gibson, EK; Catlow, RA; Collier, P; Eralp Erden, T; Gianolio, D; Hardacre, C; ... Wells, PP; + view all Dann, EK; Gibson, EK; Catlow, RA; Collier, P; Eralp Erden, T; Gianolio, D; Hardacre, C; Kroner, A; Raj, A; Goguet, A; Wells, PP; - view fewer (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.

Farrow, MR; Buckeridge, J; Lazauskas, T; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Woodley, SM; Farrow, MR; Buckeridge, J; Lazauskas, T; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Woodley, SM; Sokol, AA; - view fewer (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 1600440. 10.1002/pssa.201600440.

Gibson, EK; Stere, CE; Curran-McAteer, B; Jones, W; Cibin, G; Gianolio, D; Goguet, A; ... Hardacre, C; + view all Gibson, EK; Stere, CE; Curran-McAteer, B; Jones, W; Cibin, G; Gianolio, D; Goguet, A; Wells, PP; Catlow, CRA; Collier, P; Hinde, P; Hardacre, C; - view fewer (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.

Kwawu, CR; Tia, R; Adei, E; Dzade, NY; Catlow, CRA; de Leeuw, NH; (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.

Kwawu, CR; Tia, R; Adei, E; Dzade, NY; Catlow, CRA; De Leeuw, NH; (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.

Laassiri, S; Zeinalipour-Yazdi, CD; Catlow, CRA; Hargreaves, JSJ; (2017) The potential of manganese nitride based materials as nitrogen transfer reagents for nitrogen chemical looping. Applied Catalysis B: Environmental 10.1016/j.apcatb.2017.04.073. (In press).

Logsdail, AJ; Downing, CA; Catlow, CRA; Sokol, AA; (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.

Malta, G; Kondrat, SA; Freakley, SJ; Davies, CJ; Lu, L; Dawson, S; Thetford, A; ... Hutchings, GJ; + view all Malta, G; Kondrat, SA; Freakley, SJ; Davies, CJ; Lu, L; Dawson, S; Thetford, A; Gibson, EK; Morgan, DJ; Jones, W; Wells, PP; Johnston, P; Catlow, CRA; Kiely, CJ; Hutchings, GJ; - view fewer (2017) Identification of single-site gold catalysis in acetylene hydrochlorination. Science , 355 (6332) pp. 1399-1403. 10.1126/science.aal3439.

Mora-Fonz, D; Lazauskas, T; Farrow, MR; Catlow, CRA; Woodley, SM; Sokol, AA; (2017) Why Are Polar Surfaces of ZnO Stable? Chemistry of Materials , 29 (12) pp. 5306-5320. 10.1021/acs.chemmater.7b01487.

Mora-Fonz, D; Lazauskas, T; Woodley, SM; Bromley, ST; Catlow, CRA; Sokol, AA; (2017) Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case. The Journal of Physical Chemistry C , 121 (31) pp. 16831-16844. 10.1021/acs.jpcc.7b04502.

Nguyen, HKD; Sankar, G; Catlow, RA; (2017) 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.

O'Malley, AJ; Parker, SF; Catlow, CRA; (2017) Neutron spectroscopy as a tool in catalytic science. Chemical Communications , 53 (90) pp. 12164-12176. 10.1039/c7cc05982e.

Rogers, SM; Catlow, CRA; Chan-Thaw, CE; Chutia, A; Jian, N; Palmer, RE; Perdjon, M; ... Wells, PP; + view all Rogers, SM; Catlow, CRA; Chan-Thaw, CE; Chutia, A; Jian, N; Palmer, RE; Perdjon, M; Thetford, A; Dimitratos, N; Villa, A; Wells, PP; - view fewer (2017) Tandem Site- and Size-Controlled Pd Nanoparticles for the Directed Hydrogenation of Furfural. ACS Catalysis , 7 (4) pp. 2266-2274. 10.1021/acscatal.6b03190.

Suwardiyanto, .; Howe, RF; Gibson, EK; Catlow, CRA; Hameed, A; McGregor, J; Collier, P; ... Lennon, D; + view all Suwardiyanto, .; Howe, RF; Gibson, EK; Catlow, CRA; Hameed, A; McGregor, J; Collier, P; Parker, SF; Lennon, D; - view fewer (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.

Taylor, FH; Buckeridge, J; Catlow, CRA; (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.

Walsh, A; Sokol, AA; Buckeridge, J; Scanlon, DO; Catlow, CRA; (2017) Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity. Journal of Physical Chemistry Letters , 8 (9) pp. 2074-2075. 10.1021/acs.jpclett.7b00809.

Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; ... Sokol, AA; + view all Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; Scanlon, DO; Woodley, SM; Sokol, AA; - view fewer (2017) Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM. physica status solidi (a) , 214 (4) , Article 1600445. 10.1002/pssa.201600445.

Zeinalipour-Yazdi, CD; Catlow, CRA; (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, CD; Hargreaves, JSJ; Laassiri, S; Catlow, CRA; (2017) DFT-D3 study of H-2 and N-2 chemisorption over cobalt promoted Ta3N5-(100),(010) and (001) surfaces. Physical Chemistry Chemical Physics , 19 (19) pp. 11968-11974. 10.1039/c7cp00806f.

2016

Buckeridge, J; Jevdokimovs, D; Catlow, CRA; Sokol, AA; (2016) Nonstoichiometry and Weyl fermionic behavior in TaAs. Physical Review B , 94 (18) , Article 180101(R). 10.1103/PhysRevB.94.180101.

Buckeridge, J; Jevdokimovs, D; Catlow, CRA; Sokol, AA; (2016) Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs. Physical Review B , 93 (12) , Article 125205. 10.1103/PhysRevB.93.125205.

Buckeridge, J; Taylor, FH; Catlow, CRA; (2016) Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3. Physical Review B , 93 (15) , Article 155123. 10.1103/PhysRevB.93.155123.

Catlow, CRA; (2016) Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy. Angewandte Chemie International Edition , 55 (32) pp. 9132-9133. 10.1002/anie.201603930.

Catlow, CRA; (2016) Challenges in the structural science of materials. IUCrJ , 3 (4) pp. 226-227. 10.1107/S2052252516010022.

Chutia, A; Silverwood, IP; Farrow, MR; Scanlon, DO; Wells, PP; Bowker, M; Parker, SF; Chutia, A; Silverwood, IP; Farrow, MR; Scanlon, DO; Wells, PP; Bowker, M; Parker, SF; Catlow, CRA; - view fewer (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.

Farrow, MR; Catlow, CRA; Sokol, AA; Woodley, SM; (2016) Double bubble secondary building units used as a structural motif for enhanced electron–hole separation in solids. Materials Science in Semiconductor Processing , 42 (P1) pp. 147-149. 10.1016/j.mssp.2015.08.023.

Gould, AL; Rossi, K; Catlow, CRA; Baletto, F; Logsdail, AJ; (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.

Laassiri, S; Zeinalipour-Yazdi, CD; Catlow, CRA; Hargreaves, JSJ; (2016) Nitrogen transfer properties in tantalum nitride based materials. Catalysis Today , 286 pp. 147-154. 10.1016/j.cattod.2016.06.035.

Linhart, WM; Rajpalke, MK; Buckeridge, J; Murgatroyd, PAE; Bomphrey, JJ; Alaria, J; Catlow, CRA; ... Veal, TD; + view all Linhart, WM; Rajpalke, MK; Buckeridge, J; Murgatroyd, PAE; Bomphrey, JJ; Alaria, J; Catlow, CRA; Scanlon, DO; Ashwin, MJ; Veal, TD; - view fewer (2016) Band gap reduction in InNxSb1-x alloys: Optical absorption, k . P modeling, and density functional theory. Applied Physics Letters , 109 (13) , Article 132104. 10.1063/1.4963836.

Logsdail, AJ; Downing, CA; Keal, TW; Sherwood, P; Sokol, AA; Catlow, CRA; (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.

Mora Fonz, DP; (2016) A Theoretical Study on the Surfaces of Zinc Oxide. Doctoral thesis , UCL (University College London).

O'Malley, AJ; (2016) Hydrocarbon Dynamics in Microporous Catalysts. Doctoral thesis , UCL (University College London).

O'Malley, AJ; Logsdail, AJ; Sokol, AA; Catlow, CR; (2016) Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions , 188 pp. 235-255. 10.1039/c6fd00010j.

O'Malley, AJ; Parker, SF; Chutia, A; Farrow, MR; Silverwood, IP; García-Sakai, V; Catlow, CR; (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.

Roffey, A; Hollingsworth, N; Islam, HU; Mercy, M; Sankar, G; Catlow, CR; Hogarth, G; Roffey, A; Hollingsworth, N; Islam, HU; Mercy, M; Sankar, G; Catlow, CR; Hogarth, G; de Leeuw, NH; - view fewer (2016) Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. Nanoscale , 8 (21) pp. 11067-11075. 10.1039/c6nr00053c.

Rogers, SM; Dimitratos, N; Jones, W; Bowker, M; Kanaras, AG; Wells, PP; Catlow, CRA; Rogers, SM; Dimitratos, N; Jones, W; Bowker, M; Kanaras, AG; Wells, PP; Catlow, CRA; Parker, SF; - view fewer (2016) The adsorbed state of a thiol on palladium nanoparticles. Physical Chemistry Chemical Physics , 18 (26) pp. 17265-17271. 10.1039/c6cp00957c.

Silverwood, IP; Al-Rifai, N; Cao, E; Nelson, DJ; Chutia, A; Wells, PP; Nolan, SP; ... Catlow, CR; + view all Silverwood, IP; Al-Rifai, N; Cao, E; Nelson, DJ; Chutia, A; Wells, PP; Nolan, SP; Frogley, MD; Cinque, G; Gavriilidis, A; Catlow, CR; - view fewer (2016) Towards microfluidic reactors for in situ synchrotron infrared studies. Review of Scientific Instruments , 87 (2) , Article 024101. 10.1063/1.4941825.

Silverwood, IP; Rogers, SM; Callear, SK; Parker, SF; Catlow, CR; (2016) Evidence for a surface gold hydride on a nanostructured gold catalyst. Chemical Communications , 52 (3) pp. 533-536. 10.1039/c5cc06118k.

Skelton, JM; Burton, LA; Parker, SC; Walsh, A; Kim, C-E; Soon, A; Buckeridge, J; ... Tanaka, I; + view all Skelton, JM; Burton, LA; Parker, SC; Walsh, A; Kim, C-E; Soon, A; Buckeridge, J; Sokol, AA; Catlow, CRA; Togo, A; Tanaka, I; - view fewer (2016) Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions. Physical Review Letters , 117 (7) , Article 075502. 10.1103/PhysRevLett.117.075502.

Subramanian, ND; Callison, J; Catlow, CRA; Wells, PP; 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.

Takada, A; Bell, RG; Catlow, CRA; (2016) Molecular dynamics study of liquid silica under high pressure. Journal of Non-Crystalline Solids , 451 pp. 124-130. 10.1016/j.jnoncrysol.2016.06.005.

Taylor, FH; Buckeridge, J; Catlow, CRA; (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.

Zeinalipour-Yazdi, CD; Hargreaves, JSJ; Catlow, CRA; (2016) DFT-D3 Study of Molecular N2 and H2 Activation on Co3Mo3N Surfaces. The Journal of Physical Chemistry C , 120 (38) pp. 21390-21398. 10.1021/acs.jpcc.6b04748.

Zeinalipour-Yazdi, CD; Pullman, DP; Catlow, CR; (2016) The sphere-in-contact model of carbon materials. Journal of Molecular Modeling , 22 (1) , Article 40. 10.1007/s00894-015-2895-7.

2015

Buckeridge, J; Butler, KT; Catlow, CRA; Logsdail, AJ; Scanlon, DO; Shevlin, SA; Woodley, SM; ... Walsh, A; + view all Buckeridge, J; Butler, KT; Catlow, CRA; Logsdail, AJ; Scanlon, DO; Shevlin, SA; Woodley, SM; Sokol, AA; Walsh, A; - view fewer (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.

Chaopradith, DT; Scanlon, DO; Catlow, CRA; (2015) Adsorption of water on yttria-stabilized zirconia. Journal of Physical Chemistry C , 119 (39) pp. 22526-22533. 10.1021/acs.jpcc.5b06825.

Gibson, EK; Beale, AM; Catlow, CRA; Chutia, A; Gianolio, D; Gould, A; Kroner, A; ... Wells, PP; + view all Gibson, EK; Beale, AM; Catlow, CRA; Chutia, A; Gianolio, D; Gould, A; Kroner, A; Mohammed, KMH; Perdjon, M; Rogers, SM; Wells, PP; - view fewer (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.

Gould, AL; Kadkhodazadeh, S; Wagner, JB; Catlow, CRA; Logsdail, AJ; 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.

Jiang, N; Woodley, SM; Catlow, CRA; Zhang, X; (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.

Logsdail, AJ; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Sokol, AA; (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.

Mora-Fonz, D; Buckeridge, J; Logsdail, AJ; Scanlon, DO; Sokol, AA; Woodley, S; Catlow, CRA; (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.

Rogers, SM; Catlow, CRA; Chan-Thaw, CE; Gianolio, D; Gibson, EK; Gould, A; Jian, N; ... Wells, PP; + view all Rogers, SM; Catlow, CRA; Chan-Thaw, CE; Gianolio, D; Gibson, EK; Gould, A; Jian, N; Logsdail, AJ; Palmer, RE; Prati, L; Dimitratos, N; Villa, A; Wells, PP; - view fewer (2015) Tailoring Gold Nanoparticle Characteristics and the Impact on Aqueous-Phase Oxidation of Glycerol. ACS Catalysis , 5 (7) 4377- 4384. 10.1021/acscatal.5b00754.

Roldan, A; Hollingsworth, N; Roffey, A; Islam, HU; Goodall, JB; Catlow, CR; Darr, JA; ... de Leeuw, NH; + view all Roldan, A; Hollingsworth, N; Roffey, A; Islam, HU; Goodall, JB; Catlow, CR; Darr, JA; Bras, W; Sankar, G; Holt, KB; Hogarth, G; de Leeuw, NH; - view fewer (2015) Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications , 35 10.1039/c5cc02078f.

Zeinalipour-Yazdi, CD; Hargreaves, JSJ; Catlow, CRA; (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.

2014

Brookes, C; Wells, PP; Dimitratos, N; Jones, W; Gibson, EK; Morgan, DJ; Cibin, G; ... Bowker, M; + view all Brookes, C; Wells, PP; Dimitratos, N; Jones, W; Gibson, EK; Morgan, DJ; Cibin, G; Nicklin, C; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Bowker, M; - view fewer (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.

Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal, TW; Sherwood, P; Miskufova, M; Walsh, A; ... Sokol, AA; + view all Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal, TW; Sherwood, P; Miskufova, M; Walsh, A; Woodley, SM; Sokol, AA; - view fewer (2014) Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. Physical Review Letters , 114 , Article 016405 . 10.1103/PhysRevLett.114.016405.

Cooper, CS; (2014) Computational Modelling of Yttrium Stabilised Zirconia in Catalysis. Doctoral thesis , UCL (University College London).

Deacon-Smith, DE; Scanlon, DO; Catlow, CR; Sokol, AA; Woodley, SM; (2014) Interlayer cation exchange stabilizes polar perovskite surfaces. Adv Mater , 26 (42) 7252 - 7256. 10.1002/adma.201401858.

Downing, CA; Sokol, AA; Catlow, CRA; (2014) The reactivity of CO2 on the MgO(100) surface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 16 (1) 184 - 195. 10.1039/c3cp53458h.

Gould, AL; Heard, CJ; Logsdail, AJ; Catlow, CR; (2014) Segregation effects on the properties of (AuAg)₁₄₇. Phys Chem Chem Phys , 16 (39) 21049 - 21061. 10.1039/c4cp00753k.

Han, X; Stewart, HM; Shevlin, SA; Catlow, CR; Guo, ZX; (2014) Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons. Nano Letters , 14 (8) pp. 4607-4614. 10.1021/nl501658d.

Logsdail, AJ; Scanlon, DO; Catlow, CRA; Sokol, AA; (2014) Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. PHYSICAL REVIEW B , 90 (15) , Article ARTN 155106. 10.1103/PhysRevB.90.155106.

Sokol, AA; Farrow, MR; Buckeridge, J; Logsdail, AJ; Catlow, CR; Scanlon, DO; Woodley, SM; (2014) Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics , 16 (39) pp. 21098-21105. 10.1039/c4cp01900h.

2013

Bristow, JK; Parker, SC; Catlow, CRA; Woodley, SM; Walsh, A; (2013) Microscopic origin of the optical processes in blue sapphire. Chemical Communications , 49 (46) 5259 - 5261. 10.1039/c3cc41506f.

Buckeridge, J; Bromley, ST; Walsh, A; Woodley, SM; Catlow, CR; Sokol, AA; (2013) One-dimensional embedded cluster approach to modeling CdS nanowires. J Chem Phys , 139 (12) , Article 124101. 10.1063/1.4820415.

Catlow, C Richard A; Sokol, Alexey A; Walsh, Aron; (2013) Computational Techniques. In: Walsh, A and Sokol, AA and Catlow, CRA, (eds.) Computational Approaches to Energy Materials. (pp. 1-28). John Wiley & Sons, Inc.: Chichester (West Sussex), UK.

Mellan, TA; Maenetja, KP; Ngoepe, PE; Woodley, SM; Catlow, CRA; Grau-Crespo, R; (2013) Lithium and oxygen adsorption at the beta-MnO2 (110) surface. JOURNAL OF MATERIALS CHEMISTRY A , 1 (47) 14879 - 14887. 10.1039/c3ta13559d.

Walsh, A; Buckeridge, J; Catlow, CRA; Jackson, AJ; Keal, TW; Miskufova, M; Sherwood, P; ... Sokol, AA; + view all Walsh, A; Buckeridge, J; Catlow, CRA; Jackson, AJ; Keal, TW; Miskufova, M; Sherwood, P; Shevlin, SA; Watkins, MB; Woodley, SM; Sokol, AA; - view fewer (2013) Limits to Doping of Wide Band Gap Semiconductors. CHEMISTRY OF MATERIALS , 25 (15) 2924 - 2926. 10.1021/cm402237s.

Woodley, SB; Sokol, AA; Catlow, CRA; Al-Sunaidi, AA; Woodley, SM; (2013) Structural and Optical Properties of Mg and Cd Doped ZnO Nanoclusters. JOURNAL OF PHYSICAL CHEMISTRY C , 117 (51) 27127 - 27145. 10.1021/jp4084635.

2012

Maniopoulou, A; Davidson, ERM; Grau-Crespo, R; Walsh, A; Bush, IJ; Catlow, CRA; Woodley, SM; (2012) Introducing k-point parallelism into VASP. Computer Physics Communications , 183 (8) 1696 - 1701. 10.1016/j.cpc.2012.03.009.

2004

Nowell, H; Butchart, B; Coombes, DS; Price, SL; Emmerich, W; Catlow, CRA; (2004) Increasing the scope for polymorph prediction usinge-Science. In: Proceedings of the 2004 UK E-Science All Hands Meeting, Nottingham, UK. (pp. 968-971). UK Engineering and Physical Science Research Council

1996

Sokol, AA; Catlow, SRA; (1996) Electronic structure of sodalite: a computational study. Computer Modelling and New Technologies , 1 pp. 44-49.

1989

GRIMES, RW; CATLOW, CRA; STONEHAM, AM; (1989) A COMPARISON OF DEFECT ENERGIES IN MGO USING MOTT-LITTLETON AND QUANTUM-MECHANICAL PROCEDURES. J PHYS-CONDENS MAT , 1 (40) 7367 - 7384. 10.1088/0953-8984/1/40/011.

1983

CATLOW, CRA; STONEHAM, AM; (1983) IONICITY IN SOLIDS. J PHYS C SOLID STATE , 16 (22) 4321 - 4338. 10.1088/0022-3719/16/22/010.

1981

PARKER, S; SONG, KS; CATLOW, CRA; STONEHAM, AM; (1981) GEOMETRY AND CHARGE-DISTRIBUTION OF H-CENTERS IN THE FLUORITE STRUCTURE. J PHYS C SOLID STATE , 14 (28) 4009 - 4015. 10.1088/0022-3719/14/28/005.

This list was generated on Sun Dec 21 15:13:39 2025 GMT.