Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Browse by Current Cardiff authors

Up a level
Export as [feed] Atom [feed] RSS 1.0 [feed] RSS 2.0
Number of items: 125.

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
file

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 10.1039/C9CP00924H
file

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
file

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
file

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
file

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
file

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
Item availability restricted.
file

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
Item availability restricted.
file

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
Item availability restricted.
file

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 & Engineering 7 (3) , pp. 3567-3574. 10.1021/acssuschemeng.8b05870
Item availability restricted.
file

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
file

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
file

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
file

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
Item availability restricted.
file

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
file

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
file

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
file

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) , 1801084. 10.1002/aenm.201801084
file

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
file

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
Item availability restricted.
file

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
Item availability restricted.
file

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
Item availability restricted.
file

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
file

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

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 & Technology 8 (13) , pp. 3304-3312. 10.1039/C8CY00422F
file

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
file

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) , 054604. 10.1103/PhysRevMaterials.2.054604
file

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
file

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
file

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
file

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
file

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
file

Hutchings, Graham J., Catlow, C. Richard and Turner, Nicholas J. 2018. Providing sustainable catalytic solutions for a rapidly changing world. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376 (2110) , 20170309. 10.1098/rsta.2017.0309
file

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
file

Catlow, C. Richard 2018. The structural science of functional materials. IUCrJ 5 (1) , pp. 1-3. 10.1107/S2052252517018474
file

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
file

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

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
file

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
file

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
file

Catlow, C. Richard 2017. Modelling and simulation in the science of micro- and meso-porous materials. Elsevier.

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
file

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
file

O'Malley, Alexander J. and Catlow, C. Richard A. Fernandez-Alonso, F. and Price, D.L., eds. 2017. Sorbate dynamics in zeolite catalysts. 10.1016/B978-0-12-805324-9.00006-6

Gibson, Emma K., Stere, Cristina E., Curran-McAteer, Bronagh, Jones, Wilm, Cibin, Giannantonio, Gianolio, Diego, Goguet, Alexandre, Wells, Peter P., Catlow, Charles 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
file

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
file

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
file

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
file

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
file

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
file

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
file

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

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
file

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
file

Malta, Grazia, Kondrat, Simon A., Freakley, Simon J., Davies, Catherine, Lu, Li, Dawson, Simon, Thetford, Adam, Gibson, Emma K., Morgan, David John, Jones, Wilm, Wells, Peter Bernard, Johnston, Peter, Catlow, Charles Richard A., Kiely, Christopher John and Hutchings, Graham John 2017. Identification of single-site gold catalysis in acetylene hydrochlorination. Science 355 (6332) , pp. 1399-1403. 10.1126/science.aal3439
filefile

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
file

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, Charles 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
file

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
file

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
file

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
file

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
file

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
file

Gould, Anna L., Rossi, Kevin, Catlow, Charles Richard, Baletto, Francesca and Logsdail, Andrew 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. The Journal of Physical Chemistry Letters 7 , pp. 4414-4419. 10.1021/acs.jpclett.6b02181
file

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
file

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
file

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
file

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
file

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
file

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
file

Catlow, Charles Richard A. 2016. Challenges in the structural science of materials. IUCrJ 3 (4) , pp. 226-227. 10.1107/S2052252516010022
file

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
file

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
file

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) , 20160126. 10.1098/rspa.2016.0126
file

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) , 125205. 10.1103/PhysRevB.93.125205
file

Hutchings, Graham John, Catlow, Charles Richard, Hardacre, Christopher and Davidson, Matthew G. 2016. Catalysis making the world a better place: satellite meeting. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 374 (2061) , 20150358. 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
file

O'Malley, Alexander, Logsdail, Andrew, Sokol, A. A. and Catlow, Charles Richard 2016. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188 , pp. 235-255. 10.1039/C6FD00010J
file

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
file

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
file

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
file

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
file

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
file

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
file

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

Buckeridge, John, Butler, Keith T., Catlow, Charles Richard, Logsdail, Andrew, Scanlon, David O., Shevlin, S. A., Woodley, S. M., Sokol, A. M. and Walsh, A. 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

Rogers, Scott M., Catlow, Charles Richard, Chan-Thaw, Carine E., Gianolio, Diego, Gibson, Emma K., Gould, Anna L., Jian, Nan, Logsdail, Andrew, 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
file

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
file

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

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
file

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
file

Roldan Martinez, Alberto, Hollingsworth, N., Roffey, A., Islam, H.-U., Goodall, J. B. M., Catlow, Charles Richard, Darr, J. A., Bras, W., Sankar, G., Holt, K. B., Hogarth, G. and de Leeuw, Nora 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications- Royal Society of Chemistry 51 (35) , pp. 7501-7504. 10.1039/C5CC02078F
file

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
file

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

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
file

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
file

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

Brookes, Catherine, Wells, Peter B., Dimitratos, Nikolaos, Jones, Wilm Vincent, Gibson, Emma K., Morgan, David John, Cibin, Giannantonio, Nicklin, Chris, Mora-Fonz, David, Scanlon, David O., Catlow, Charles Richard and Bowker, Michael 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
file

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
file

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, Oberhofer, Harald and Catlow, Charles 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
file

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
file

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
file

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

Su, Ren, Tiruvalam, Ramchandra, Logsdail, Andrew, He, Qian, Downing, Christopher A., Jensen, Mikkel T., Dimitratos, Nikolaos, Kesavan, Lokesh, Wells, Peter P., Bechstein, Ralf, Jensen, Henrik H., Wendt, Stefan, Catlow, Charles Richard, Kiely, Christopher John, Hutchings, Graham John 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

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
file

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

This list was generated on Tue Jun 18 04:00:24 2019 BST.