Browse by All Cardiff Authors

Agarwal, Nishtha, Thomas, Liam, Nasrallah, Ali, Sainna, Mala A., Freakley, Simon J., Edwards, Jennifer K., Catlow, C. Richard A., Hutchings, Graham J., Taylor, Stuart H. and Willock, David J. 2020. The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study. Catalysis Today 10.1016/j.cattod.2020.09.001

Devlia, Jay, Smith, Louise, Douthwaite, Mark, Taylor, Stuart H., Willock, David J., Hutchings, Graham J. and Dummer, Nicholas F. 2020. The formation of methanol from glycerol bio-waste over doped ceria based catalysts. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 378 (2176) , 20200059. 10.1098/rsta.2020.0059

Meenakshisundaram, Sankar, He, Qian, Engel, Rebecca V., Sainna, Mala A., Logsdail, Andrew J., Roldan Martinez, Alberto, Willock, David J., Agarwal, Nishtha, Kiely, Christopher J. and Hutchings, Graham J. 2020. Role of the support in gold-containing nanoparticles as heterogeneous catalysts. Chemical Reviews 120 (8) , pp. 3890-3938. 10.1021/acs.chemrev.9b00662

Campisi, Sebastiano, Beevers, Cameron, Nasrallah, Ali, Catlow, C. Richard A., Chan-Thaw, Carine e., Manzoli, Maela, Dimitratos, Nikolaos, Willock, David J., Roldan, Alberto and Villa, Alberto 2020. DFT-assisted spectroscopic studies on the coordination of small ligands to palladium: from isolated ions to nanoparticles. Journal of Physical Chemistry C 124 (8) , pp. 4781-4790. 10.1021/acs.jpcc.9b09791 Item availability restricted.

Sainna, Mala, Nanavati, Sachin, Black, Constance, Smith, Louise, Mugford, Karl, Jenkins, Harry, Douthwaite, Mark, Dummer, Nicholas, Catlow, Richard, Hutchings, Graham, Taylor, Stuart, Logsdail, Andrew and Willock, David 2020. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 10.1039/D0FD00005A Item availability restricted.

Mandal, Subrata, Nanavati, Sachin P., Willock, David J. and Ananthakrishnan, Rajakumar 2019. Photoactive Ag(I)-based coordination polymer as a potential semiconductor for photocatalytic water splitting and environmental remediation: experimental and theoretical approach. Journal of Physical Chemistry C 123 (39) , pp. 23940-23950. 10.1021/acs.jpcc.9b04957

Orlowski, Igor, Douthwaite, Mark, Iqbal, Sarwat, Hayward, James S., Davies, Thomas E., Bartley, Jonathan K., Miedziak, Peter J., Hirayama, Jun, Morgan, David J., Willock, David J. and Hutchings, Graham J. 2019. The hydrogenation of levulinic acid to γ-valerolactone over Cu-ZrO2 catalysts prepared by a pH-gradient methodology. Journal of Energy Chemistry 36 , pp. 15-24. 10.1016/j.jechem.2019.01.015

Smith, Paul J., Smith, Louise, Dummer, Nicholas F., Douthwaite, Mark, Willock, David J., Howard, Mark, Knight, David W., Taylor, Stuart H. and Hutchings, Graham J. 2019. Investigating the Influence of Reaction Conditions and the Properties of Ceria for the Valorisation of Glycerol. Energies 12 (7) , 1359. 10.3390/en12071359

Hirayama, Jun, Orlowski, Igor, Iqbal, Sarwat, Douthwaite, Mark, Ishikawa, Satoshi, Miedziak, Peter J., Bartley, Jonathan K., Edwards, Jennifer K., He, Qian, Jenkins, Robert L., Murayama, Toru, Reece, Christian, Ueda, Wataru, Willock, David J. and Hutchings, Graham J. 2019. The effects of dopants on the Cu-ZrO2 catalysed hydrogenation of levulinic acid. Journal of Physical Chemistry C 123 (13) , pp. 7879-7888. 10.1021/acs.jpcc.8b07108

García, Tomás, López, José M., Solsona, Benjamín, Sanchis, Rut, Willock, David J., Davies, Thomas E., Lu, Li, He, Qian, Kiely, Christopher J. and Taylor, Stuart H. 2019. The key role of nanocasting in gold-based Fe2 O3 nanocasted catalysts for oxygen activation at the metal-support interface. ChemCatChem 11 (7) , pp. 1915-1927. 10.1002/cctc.201900210

Smith, Louise R., Smith, Paul J., Mugford, Karl S., Douthwaite, Mark, Dummer, Nicholas F., Willock, David J., Howard, Mark, Knight, David W., Taylor, Stuart H. and Hutchings, Graham J. 2019. New insights for the valorisation of glycerol over MgO catalysts in the gas-phase. Catalysis Science and Technology 9 , pp. 1464-1475. 10.1039/C8CY02214C

Nowicka, Ewa, Hickey, Niamh W., Meenakshisundaram, Sankar, Jenkins, Robert L., Knight, David W., Willock, David J., Hutchings, Graham J., Francisco, Manuel and Taylor, Stuart H. 2018. Mechanistic insights into selective oxidation of polyaromatic compounds using RICO chemistry. Chemistry - A European Journal 24 (47) , pp. 12359-12369. 10.1002/chem.201800423

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

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

Guan, Shaoliang, Davies, Philip Rosser, Gibson, Emma K, Lennon, David, Rossi, Giovanni E., Winfield, John, Callison, June, Wells, Peter P. and Willock, David J 2018. Structural behaviour of copper chloride catalysts during the chlorination of CO to phosgene. Faraday Discussions 208 , pp. 67-85. 10.1039/C8FD00005K

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

Jones, Michael, Hutchings, Graham, Willock, David J., Scott, John and Taylor, Stuart H. 2018. Zinc promoted alumina catalysts for the fluorination of chlorofluorocarbons. Journal of Catalysis 364 , pp. 102-111. 10.1016/j.jcat.2018.05.012

Damoyi, Nkululeko E., Friedrich, Holger B., Kruger, Gert H. and Willock, David 2018. A DFT mechanistic study of the ODH of n -hexane over isolated H 3 VO 4. Molecular Catalysis 452 , pp. 83-92. 10.1016/j.mcat.2018.03.019

Agarwal, Nishtha, Freakley, Simon, McVicker, Rebecca, Althahban, Sultan, Dimitratos, Nikolaos, He, Qian, Morgan, David, Willock, David, Taylor, Stuart, Kiely, Christopher J. and Hutchings, Graham 2018. Low temperature selective methane oxidation to methanol utilizing molecular oxygen with gold palladium colloidal catalysts. 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. 35.

Nowicka, Ewa, Reece, Christian, Althahban, Sultan M., Mohammed, Khaled M. H., Kondrat, Simon A., Morgan, David J., He, Qian, Willock, David J., Golunski, Stanislaw, Kiely, Christopher J. and Hutchings, Graham J. 2018. Elucidating the role of CO2 in the soft oxidative dehydrogenation of propane over ceria-based catalysts. ACS Catalysis 8 , pp. 3454-3468. 10.1021/acscatal.7b03805

Jones, Daniel, Iqbal, Sarwat, Thomas, Liam, Ishikawa, Satoshi, Reece, Christian, Miedziak, Peter, Morgan, David, Bartley, Jonathan, Willock, David, Ueda, Wataru and Hutchings, Graham 2018. xNi–yCu–ZrO2 catalysts for the hydrogenation of levulinic acid to gamma valorlactone. Catalysis, Structure & Reactivity 4 (1) , pp. 12-23. 10.1080/2055074X.2018.1433598

Chow, Ying Kit, Dummer, Nicholas, Carter, James, Meyer, Randall, Armstrong, Robert, Williams, Christopher, Shaw, Greg, Jacobs, Sara, Bhasin, Madan, Willock, David, Taylor, Stuart and Hutchings, Graham John 2018. A kinetic study of methane partial oxidation over FeZSM-5 using N2O as an oxidant. ChemPhysChem 19 (4) , pp. 402-411. 10.1002/cphc.201701202

Williams, Christopher, Carter, James H., Dummer, Nicholas F., Chow, Ying Kit, Morgan, David J., Yacob, Sara, Serna, Pedro, Willock, David J., Meyer, Randall J., Taylor, Stuart H. and Hutchings, Graham J. 2018. Selective oxidation of methane to methanol using supported AuPd catalysts prepared by stabilizer-free sol-immobilization. ACS Catalysis , pp. 2567-2576. 10.1021/acscatal.7b04417

Chow, Ying Kit, Dummer, Nicholas F., Carter, James, Williams, Christopher, Shaw, Greg, Willock, David J., Taylor, Stuart H., Yacob, Sarah, Meyer, Randall J., Bhasin, Madan and Hutchings, Graham John 2018. Investigating the influence of acid sites in continuous methane oxidation with N2O over Fe/MFI zeolites. Catalysis Science and Technology 2018 (8) , pp. 154-163. 10.1039/C7CY01769C

Taylor, Stuart H., Nowicka, Ewa, Clarke, Tomos, Sankar, Meenakshisundaram, Jenkins, Robert, Knight, David, Golunski, Stanislaw, Hutchings, Graham John, Willock, David and Francisco, Manuel 2017. Oxidation of polynuclear aromatic hydrocarbons using ruthenium ion catalyzed oxidation: The role of aromatic ring number in reaction kinetics and product distribution. Chemistry - a European Journal 10.1002/chem.201704133

Agarwal, Nishtha, Freakley, Simon J., McVicker, Rebecca U., Althahban, Sultan M., Dimitratos, Nikolaos, He, Qian, Morgan, David J., Jenkins, Robert L., Willock, David J., Taylor, Stuart H., Kiely, Christopher J. and Hutchings, Graham J. 2017. Aqueous Au-Pd colloids catalyze selective CH4 oxidation to CH3OH with O2 under mild conditions. Science 358 (6360) , pp. 223-227. 10.1126/science.aan6515

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

Damoyi, N.E., Friedrich, H.B., Kruger, H.G. and Willock, David J. 2017. Density functional theory studies of the uncatalysed gas-phase oxidative dehydrogenation conversion of n -hexane to hexenes. Computational and Theoretical Chemistry 1114 , pp. 153-164. 10.1016/j.comptc.2017.05.026

Alsaiari, Raiedhah, Perrott, Luke T., Nowicka, Ewa, Engel, Rebecca V., Miedziak, Peter J., Kondrat, Simon A., Edwards, Jennifer K., Willock, David James and Hutchings, Graham John 2017. The effect of ring size on the selective carboxylation of cycloalkene oxides. Catalysis Science & Technology 2017 (6) , pp. 1433-1439. 10.1039/C6CY02448C

Ishikawa, Satoshi, Jones, Daniel R., Iqbal, Sarwat, Reece, Christian, Morgan, David J., Willock, David J., Miedziak, Peter J., Bartley, Jonathan K., Edwards, Jennifer K., Murayama, Toru, Ueda, Wataru and Hutchings, Graham J. 2017. Identification of the catalytically active component of Cu–Zr–O catalyst for the hydrogenation of levulinic acid to γ-valerolactone. Green Chemistry 19 (1) , pp. 225-236. 10.1039/C6GC02598F

Akram, Adeeba, Freakley, Simon J., Reece, Christian, Piccinini, Marco, Shaw, Greg, Edwards, Jennifer K., Desmedt, Frederique, Miquel, Pierre, Seuna, Eero, Willock, David J., Moulijn, Jacob A. and Hutchings, Graham J. 2016. Gas phase stabiliser-free production of hydrogen peroxide using supported gold-palladium catalysts. Chemical Science 7 (9) , pp. 5833-5837. 10.1039/C6SC01332E

Jones, Daniel, Iqbal, Sarwat, Ishikawa, Satoshi, Reece, Christian, Thomas, Liam, Miedziak, Peter, Morgan, David, Edwards, Jennifer, Bartley, Jonathan, Willock, David and Hutchings, Graham 2016. The conversion of levulinic acid into γ-valerolactone using Cu/ZrO2catalysts. Catalysis Science & Technology 6 (15) , pp. 6022-6030. 10.1039/C6CY00382F

Ye, Jin-Yu, Attard, Gary Anthony, Brew, Ashley, Zhou, Zhi-Yu, Sun, Shi-Gang, Morgan, David John and Willock, David James 2016. Explicit detection of the mechanism of platinum nanoparticle shape control by polyvinylpyrrolidone. Journal of Physical Chemistry C 120 (14) , pp. 7532-7542. 10.1021/acs.jpcc.5b10910

Zeinalipour-Yazdil, C. D., Willock, David James, Thomas, Liam, Wilson, K. and Lee, A. F. 2016. CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticles. Surface Science 646 , pp. 210-220. 10.1016/j.susc.2015.07.014

Guan, Shaoliang, Donovan-Sheppard, Oliver, Reece, Christian, Willock, David J., Wain, Andrew J. and Attard, Gary A. 2016. Structure sensitivity in catalytic hydrogenation at platinum surfaces measured by shell-isolated nanoparticle enhanced Raman spectroscopy (SHINERS). ACS Catalysis 6 (3) , pp. 1822-1832. 10.1021/acscatal.5b02872

Hoh, Soon, Thomas, Liam, Jones, Glenn and Willock, David James 2015. A density functional study of oxygen vacancy formation on α-Fe2O3(0001) surface and the effect of supported Au nanoparticles. Research on Chemical Intermediates 41 (12) , pp. 9587-9601. 10.1007/s11164-015-1984-7

Booyens, Sharon, Gilbert, Lee, Willock, David and Bowker, Michael 2015. The adsorption of ethene on Fe(1 1 1) and surface carbide formation. Catalysis Today 244 , pp. 122-129. 10.1016/j.cattod.2014.06.025

Burgess, Rebecca, Buono, Carlo, Davies, Philip R., Davies, Robert J., Legge, Thomas, Lai, Amy, Lewis, Ryan, Morgan, David J., Robinson, Neil and Willock, David J. 2015. The functionalisation of graphite surfaces with nitric acid: identification of functional groups and their effects on gold deposition. Journal of Catalysis 323 , pp. 10-18. 10.1016/j.jcat.2014.12.021

Nowicka, Ewa, Meenakshisundaram, Sankar, Jenkins, Robert L., Knight, David W., Willock, David J., Hutchings, Graham J., Francisco, Manuel and Taylor, Stuart H. 2015. Selective oxidation of alkyl-substituted polyaromatics using ruthenium-ion-catalyzed oxidation. Chemistry - A European Journal 21 (11) , pp. 4285-4293. 10.1002/chem.201405831

Nowicka, Ewa, Meenakshisundaram, Sankar, Jenkins, Robert Leyshon, Knight, David William, Willock, David James, Hutchings, Graham John, Francisco, Manuel and Taylor, Stuart Hamilton 2015. Selective oxidation of alkyl-substituted polyaromatics using ruthenium-ion-catalyzed oxidation. Chemistry - A European Journal 21 (11) , p. 4169. 10.1002/chem.201406658

Buono, Carlo, Davies, Philip R., Davies, Robert J., Jones, Thomas, Kulhavy, Jiri, Lewis, Ryan, Morgan, David J., Robinson, Neil and Willock, David J. 2014. Spectroscopic and atomic force studies of the functionalisation of carbon surfaces: new insights into the role of the surface topography and specific chemical states. Faraday Discussions 173 , pp. 257-272. 10.1039/c4fd00061g

Booyens, Sharon, Bowker, Michael and Willock, David James 2014. The adsorption and dissociation of CO on Fe(111). Surface Science 625 , pp. 69-83. 10.1016/j.susc.2014.02.019

Zeinalipour-Yazdi, Constantinos, Willock, David James, Machado, Andreia, Wilson, Karen and Lee, Adam Fraser 2014. Impact of co-adsorbed oxygen on crotonaldehyde adsorption over gold nanoclusters: a computational study. Physical Chemistry Chemical Physics 16 (23) , pp. 11202-11210. 10.1039/c3cp53691b

Holden, Daniel, Jelfs, Kim E., Trewin, Abbie, Willock, David J., Harancayck, Maciej and Cooper, Andrew I. 2014. Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations. Journal of Physical Chemistry C 118 (24) , pp. 12734-12743. 10.1021/jp500293s

Miedziak, Peter John, Alshammari, Hamed, Kondrat, Simon A., Clarke, Tomos J., Davies, Thomas, Morad, Moataz, Morgan, David John, Willock, David James, Knight, David William, Taylor, Stuart Hamilton and Hutchings, Graham John 2014. Base-free glucose oxidation using air with supported gold catalysts. Green Chemistry 16 (6) , pp. 3132-3141. 10.1039/c4gc00087k

Haider, Muhammad, D'Agostino, Carmine, Dummer, Nicholas Frank, Mantle, Mick D., Knight, David, Willock, David, Morgan, David, Taylor, Stuart and Hutchings, Graham 2014. The effect of grafting zirconia and ceria onto alumina as a support for silicotungstic acid for the catalytic dehydration of glycerol to acrolein. Chemistry - a European Journal 20 (6) , pp. 1743-1752. 10.1002/chem.201302348

Alshammari, H., Miedziak, Peter John, Davies, T.E., Willock, David James, Knight, David William and Hutchings, Graham John 2014. Initiator-free hydrocarbon oxidation using supported gold nanoparticlec. Catalysis Science and Technology -Cambridge- 4 (4) , pp. 908-911. 10.1039/c4cy00088a

Reece, Christian, Willock, David James and Trewin, Abbie 2014. Modelling analysis of the structure and porosity of covalent triazine-based frameworks. Physical Chemistry Chemical Physics 17 (2) , pp. 817-823. 10.1039/C4CP04046E

Meleshko, Glib, Kulhavy, Jiri, Paul, Alison, Willock, David James and Platts, James Alexis 2014. All-atom molecular dynamics simulation of HPMA polymers. RSC Advances 4 (14) , pp. 7003-7012. 10.1039/c3ra46386a

Ab Rahim, Mohd Hasbi, Forde, Michael M., Hammond, Ceri, Jenkins, Robert Leyshon, Dimitratos, Nikolaos, Lopez-Sanchez, Jose Antonio, Carley, Albert Frederick, Taylor, Stuart Hamilton, Willock, David James and Hutchings, Graham John 2013. Systematic study of the oxidation of methane using supported gold palladium nanoparticles under mild aqueous conditions. Topics in Catalysis 56 (18-20) , pp. 1843-1857. 10.1007/s11244-013-0121-3

Forde, Michael M., Armstrong, Robert, Hammond, Ceri, He, Qian, Jenkins, Robert Leyshon, Kondrat, Simon A., Dimitratos, Nikolaos, Lopez-Sanchez, Jose Antonio, Taylor, Stuart Hamilton, Willock, David James, Kiely, Christopher John and Hutchings, Graham John 2013. Partial oxidation of ethane to oxygenates using Fe- and Cu-containing ZSM-5. Journal of the American Chemical Society 135 (30) , pp. 11087-11099. 10.1021/ja403060n

Hammond, Ceri, Dimitratos, Nikolaos, Jenkins, Robert Leyshon, Lopez-Sanchez, Jose Antonio, Kondrat, Simon A., Ab Rahim, Mohd Hasbi, Forde, Michael M., Thetford, Adam, Taylor, Stuart Hamilton, Hagen, Henk, Stangland, Eric E., Kang, Joo H., Moulijn, Jacob, Willock, David James and Hutchings, Graham John 2013. Elucidation and evolution of the active component within Cu/Fe/ZSM-5 for catalytic methane oxidation: from synthesis to catalysis. ACS Catalysis 3 (4) , pp. 689-699. 10.1021/cs3007999

Ryabenkova, Yulia, He, Qian, Miedziak, Peter John, Dummer, Nicholas, Taylor, Stuart Hamilton, Carley, Albert Frederick, Morgan, David John, Dimitratos, Nikolaos, Willock, David James, Bethell, Donald, Knight, David William, Chadwick, David, Kiely, Christopher John and Hutchings, Graham John 2013. The selective oxidation of 1,2-propanediol to lactic acid using mild conditions and gold-based nanoparticulate catalysts. Catalysis Today 203 , pp. 139-145. 10.1016/j.cattod.2012.05.037

Ab Rahim, Mohd Hasbi, Forde, Michael M., Jenkins, Robert Leyshon, Hammond, Ceri, He, Qian, Dimitratos, Nikolaos, Lopez Sanchez, Jose Antonio, Carley, Albert Frederick, Taylor, Stuart Hamilton, Willock, David James, Murphy, Damien Martin, Kiely, Christopher John and Hutchings, Graham John 2013. Oxidation of methane to methanol with hydrogen peroxide using supported gold-palladium alloy nanoparticles. Angewandte Chemie - International Edition 52 (4) , pp. 1280-1284. 10.1002/anie.201207717

Hammond, Ceri, Dimitratos, Nikolaos, Lopez-Sanchez, Jose Antonio, Jenkins, Robert Leyshon, Whiting, Gareth, Kondrat, Simon A., Ab Rahim, Mohd Hasbi, Forde, Michael M., Thetford, Adam, Hagen, Henk, Stangland, Eric E., Moulijn, Jacob, Taylor, Stuart Hamilton, Willock, David James and Hutchings, Graham John 2013. Aqueous-phase methane oxidation over Fe-MFI zeolites: promotion through isomorphous framework substitution. ACS Catalysis 3 (8) , pp. 1835-1844. 10.1021/cs400288b

Alshammari, Hamed M., Miedziak, Peter John, Knight, David William, Willock, David James and Hutchings, Graham John 2013. The effect of ring size on the selective oxidation of cycloalkenes using supported metal catalysts. Catalysis Science & Technology 3 (6) , pp. 1531-1539. 10.1039/c3cy20864h

Ryabenkova, Yulia, Miedziak, Peter John, Dummer, Nicholas, Taylor, Stuart Hamilton, Dimitratos, Nikolaos, Willock, David James, Bethell, Donald, Knight, David William and Hutchings, Graham John 2012. The Selective Oxidation of 1,2-Propanediol by Supported Gold-Based Nanoparticulate Catalysts. Topics in Catalysis 55 (19-20) , pp. 1283-1288. 10.1007/s11244-012-9909-9

Hammond, Ceri, Jenkins, Robert Leyshon, Dimitratos, Nikolaos, Lopez-Sanchez, Jose Antonio, Ab Rahim, Mohd Hasbi, Forde, Michael M., Thetford, Adam, Murphy, Damien Martin, Hagen, Henk, Stangland, Eric E., Moulijn, Jacob, Taylor, Stuart Hamilton, Willock, David James and Hutchings, Graham John 2012. Catalytic and mechanistic insights of the low-temperature selective oxidation of methane over Cu-promoted Fe-ZSM-5. Chemistry - a European Journal 18 (49) , pp. 15735-15745. 10.1002/chem.201202802

Holden, Daniel, Jelfs, Kim E., Cooper, Andrew I., Trewin, Abbie and Willock, David James 2012. Bespoke force field for simulating the molecular dynamics of porous organic cages. Journal of Physical Chemistry. C 116 (31) , pp. 16639-16651. 10.1021/jp305129w

Platts, James Alexis, Maarof, Hasmerya, Harris, Kenneth David Maclean, Lim, Gin Keat and Willock, David James 2012. The effect of intermolecular hydrogen bonding on the planarity of amides. Physical Chemistry Chemical Physics 14 (34) , pp. 11944-11952. 10.1039/c2cp41716b

Hammond, Ceri, Forde, Michael M., Ab Rahim, Mohd Hasbi, Thetford, Adam, He, Qian, Jenkins, Robert Leyshon, Dimitratos, Nikolaos, Lopez-Sanchez, Jose Antonio, Dummer, Nicholas, Murphy, Damien Martin, Carley, Albert Frederick, Taylor, Stuart Hamilton, Willock, David James, Stangland, Eric E., Kang, Joo, Hagen, Henk, Kiely, Christopher John and Hutchings, Graham John 2012. Direct catalytic conversion of methane to methanol in an aqueous medium by using copper-promoted Fe-ZSM-5. Angewandte Chemie - International Edition 51 (21) , pp. 5129-5133. 10.1002/anie.201108706

Haider, Muhammad, Dummer, Nicholas, Zhang, Dazhi, Miedziak, Peter John, Davies, Thomas Edward, Taylor, Stuart Hamilton, Willock, David James, Knight, David William, Chadwick, David and Hutchings, Graham John 2012. Rubidium- and caesium-doped silicotungstic acid catalysts supported on alumina for the catalytic dehydration of glycerol to acrolein. Journal of Catalysis 286 , pp. 206-213. 10.1016/j.jcat.2011.11.004

Saiman, Mohd Izham, Brett, Gemma Louise, Tiruvalam, Ramchandra, Forde, Michael M., Sharples, Katherine Mary, Thetford, Adam, Jenkins, Robert Leyshon, Dimitratos, Nikolaos, Lopez-Sanchez, Jose Antonio, Murphy, Damien Martin, Bethell, Donald, Willock, David James, Taylor, Stuart Hamilton, Knight, David Wiliam, Kiely, Christopher John and Hutchings, Graham John 2012. Involvement of surface-bound radicals in the oxidation of toluene using supported Au-Pd nanoparticles. Angewandte Chemie. International Edition 51 (24) , pp. 5981-5985. 10.1002/anie.201201059

Kotionova, Tatyana, Lee, Christopher, Miedziak, Peter John, Dummer, Nicholas, Willock, David James, Carley, Albert Frederick, Morgan, David John, Knight, David William, Taylor, Stuart Hamilton and Hutchings, Graham John 2012. Oxidative Esterification of Homologous 1,3-Propanediols. Catalysis Letters 142 (9) , pp. 1114-1120. 10.1007/s10562-012-0872-7

Hammond, Ceri, Jenkins, Robert Leyshon, Dimitratos, Nikolaos, Lopez-Sanchez, Jose Antonio, Ab Rahim, Mohd Hasbi, Forde, Michael M., Thetford, Adam, Murphy, Damien Martin, Hagen, Henk, Stangland, Eric E., Moulijn, Jacob, Taylor, Stuart Hamilton, Willock, David James and Hutchings, Graham John 2012. Cover Picture: Catalytic and mechanistic insights of the low-temperature selective oxidation of methane over Cu-promoted Fe-ZSM-5 (Chem. Eur. J. 49/2012). Chemistry - A European Journal 18 (49) , p. 15557. 10.1002/chem.201290208

Thetford, Adam, Hutchings, Graham John, Taylor, Stuart Hamilton and Willock, David James 2011. The decomposition of H2O2 over the components of Au/TiO2 catalysts. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 467 (2131) , pp. 1885-1899. 10.1098/rspa.2010.0561

University College Cardiff Consultants Ltd 2011. Hydrocarbon selective oxidation with heterogeneous gold catalysts. Patent WO 2011051642. [Patent].

Carley, Albert Frederick, Morgan, David John, Song, Nianxue, Roberts, Meirion Wyn, Taylor, Stuart Hamilton, Bartley, Jonathan Keith, Willock, David James, Howard, Kara Louise and Hutchings, Graham John 2011. CO bond cleavage on supported nano-gold during low temperature oxidation. Physical Chemistry Chemical Physics 13 (7) , pp. 2528-2538. 10.1039/c0cp01852j

Taylor, Robert J., Jiang, Yu Xiong, Rees, Neil Vaughan, Attard, Gary Anthony, Jeffery, Edward Laurence and Willock, David James 2011. Enantioselective hydrogenation of α-ketoesters: an in situ surface-enhanced Raman spectroscopy (SERS) study. Journal of Physical Chemistry C 115 (43) , pp. 21363-21372. 10.1021/jp208403g

Murphy, Damien Martin, Caretti, Ignacio, Carter, Emma, Fallis, Ian Andrew, Göbel, Marcus, Landon, James Hugh, Doorslaer, Sabine Van and Willock, David James 2011. Visualizing diastereomeric interactions of chiral amine-chiral copper salen adducts by EPR spectroscopy and DFT. Inorganic Chemistry 50 (15) , pp. 6944-6955. 10.1021/ic200113u

Jones, James T. A., Holden, Daniel, Mitra, Tamoghna, Hasell, Tom, Adams, Dave J., Jelfs, Kim E., Trewin, Abbie, Willock, David James, Day, Graeme M., Bacsa, John, Steiner, Alexander and Cooper, Andrew I. 2011. On-off porosity switching in a molecular organic solid. Angewandte Chemie. International Edition 50 (3) , pp. 749-753. 10.1002/anie.201006030

Howard, Kara Louise and Willock, David James 2011. A periodic DFT study of the activation of O2 by Au nanoparticles on a-Fe2O3. Faraday Discussions 152 , pp. 135-151. 10.1039/c1fd00026h

Carter, Emma, Fallis, Ian Andrew, Murphy, Damien Martin, Willock, David James, Van Doorslaer, S. and Vinck, E. 2010. Probing the role of weak outer sphere interactions (H-bonds) in VO(3,5-tBu2-salophen) – Epoxide adducts by EPR, ENDOR and HYSCORE. Chemical Physics Letters 486 (1-3) , pp. 74-79. 10.1016/j.cplett.2009.12.066

Bartley, Jonathan Keith, Hargreaves, Justin S. J., Hutchings, Graham John, Rico, Jose L., Taylor, Stuart Hamilton, Wells, Richard P. K. and Willock, David James 2010. Metal oxides. In: Horvath, Istvan T. ed. Encyclopedia of Catalysis, New York: John Wiley & Sons, (10.1002/0471227617.eoc139.pub2)

Murphy, Damien Martin, Fallis, Ian Andrew, Carter, Emma, Willock, David James, Landon, J., Van Doorslaer, S. and Vinck, E. 2009. Enantioselective binding of structural epoxide isomers by a chiral vanadyl salen complex: a pulsed EPR, cw-ENDOR and DFT investigation. Physical Chemistry Chemical Physics 11 (31) , pp. 6757-6769. 10.1039/b907807j

Willock, David James 2009. Molecular Symmetry. Chichester: Wiley. 10.1002/9780470747414

Coombs, Natalie D., Clegg, William, Thompson, Amber L., Willock, David James and Aldridge, Simon 2008. A group 13/group 17 analogue of CO and N2: coordinative trapping of the gal molecule. Journal of the American Chemical Society 130 (16) , pp. 5449-5451. 10.1021/ja800876k

Coombs, N. D., Vidovic, D., Day, J. K., Thompson, A. L., Le Pevelen, D. D., Stasch, Andreas, Clegg, W., Russo, L., Male, L., Hursthouse, M. B., Willock, David James and Aldridge, S. 2008. Cationic Terminal Gallylene Complexes by Halide Abstraction: Coordination Chemistry of a Valence Isoelectronic Analogue of CO and N-2. Journal of the American Chemical Society 130 (47) , pp. 16111-16124. 10.1021/ja806655f

Coquet, R., Howard, K. and Willock, David James 2008. Theory and simulation in heterogeneous gold catalysis. Chemical Society Reviews 37 (9) , pp. 2046-2076. 10.1039/b707385m

Murphy, Damien Martin, Fallis, Ian Andrew, Willock, David James, Landon, James Hugh, Carter, Emma and Vinck, Evi 2008. Discrimination of geometrical epoxide isomers by ENDOR spectroscopy and DFT calculations: the role of hydrogen bonds. Angewandte Chemie. International Edition 47 (8) , pp. 1414-1416. 10.1002/anie.200703537

Trewin, Abbie, Willock, David James and Cooper, Andrew I. 2008. Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks. Journal of Physical Chemistry. C 112 (51) , pp. 20549-20559. 10.1021/jp806397f

Conte, Marco, Carley, Albert Frederick, Heirene, Clare, Willock, David James, Johnston, Peter, Herzing, Andrew A., Kiely, Christopher J. and Hutchings, Graham John 2007. Hydrochlorination of acetylene using a supported gold catalyst: A study of the reaction mechanism. Journal of Catalysis 250 (2) , pp. 231-239. 10.1016/j.jcat.2007.06.018

Coquet, Rudy, Hutchings, Graham John, Taylor, Stuart Hamilton and Willock, David James 2006. Calculations on the adsorption of Au to MgO surfaces using SIESTA. Journal of Materials Chemistry 16 (20) , pp. 1978-1988. 10.1039/b601213b

Hayes, Robert A., Watson, G. W. and Willock, David James 2006. Simulation of the structure of organosilane film coatings. Molecular Simulation 32 (12-13) , pp. 1095-1101. 10.1080/08927020601052898

Coquet, Rudy and Willock, David James 2005. The (010) surface of α-MoO3, a DFT + U study. Physical chemistry chemical physics 7 (22) , pp. 3819-3828. 10.1039/b511044k

Beutler, Ariane, Davies, Christopher D., Elliott, Mark Christopher, Galea, Natasha, Long, Matthew S., Willock, David James and Wood, John L. 2005. Diastereoselective Dimerisation of Alkenylthiazolines: A Combined Synthetic and Computational Study. European Journal of Organic Chemistry 2005 (17) , pp. 3791-3800. 10.1002/ejoc.200500360

Jeffery, Edward L., Mann, Rajinder K., Hutchings, Graham John, Taylor, Stuart Hamilton and Willock, David James 2005. A density functional theory study of the adsorption of acetone to the (111) surface of Pt: Implications for hydrogenation catalysis. Catalysis Today 105 (1) , pp. 85-92. 10.1016/j.cattod.2005.04.013

Fallis, Ian Andrew, Murphy, Damien Martin, Willock, David James, Tucker, Richard J., Farley, Robert Dexter, Jenkins, Robert Leyshon and Strevens, Robert Ross 2004. Direct Observation of Enantiomer Discrimination of Epoxides by Chiral Salen Complexes Using ENDOR. Journal of the American Chemical Society 126 (48) , pp. 15660-15661. 10.1021/ja045491s

Griffiths, Peter Charles, Fallis, Ian Andrew, Willock, David James, Paul, Alison, Barrie, C. L., Griffiths, P. M., Williams, Graham Mark, King, S. M., Heenan, Richard K. and Gorgl, R. 2004. The Structure of Metallomicelles. Chemistry - A European Journal 10 (8) , pp. 2022-2028. 10.1002/chem.200305670

Li, X., Dummer, Nicholas, Jenkins, Robert, Wells, R. P. K., Wells, Peter Bernard, Willock, David James, Taylor, Stuart Hamilton, Johnston, P. and Hutchings, Graham John 2004. Enantioselective hydrogenation using cinchona-modified Pt/γ-Al 2O3 catalysts: Comparison of the reaction of ethyl pyruvate and buta-2,3-dione. Catalysis Letters 96 (3-4) , pp. 147-151. 10.1023/B:CATL.0000030112.70608.a0

Tucker, Richard J., Fallis, Ian Andrew, Farley, Robert Dexter, Murphy, Damien Martin and Willock, David James 2003. An ENDOR and DFT analysis of 'solvatochromic' effects in an oxovanadium (IV) complex. Chemical Physics Letters 380 (5-6) , pp. 758-766. 10.1016/j.cplett.2003.09.077

Hammond, Charles R., Hutchings, Graham John, Willock, David James and Taylor, Stuart Hamilton 2003. A study of methane activation by modified gallium- and zinc-based catalysts. Research on Chemical Intermediates 29 (7-9) , pp. 911-920. 10.1163/156856703322601906

Murphy, Damien Martin, Fallis, Ian Andrew, Farley, Robert Dexter, Tucker, Richard J., Avery, Karen L. and Willock, David James 2002. Conformational changes of an oxovanadium complex probed by ENDOR spectroscopy and DFT calculations. Physical Chemistry Chemical Physics 4 (20) , pp. 4937-4943. 10.1039/b204564h

Dickinson, Anthony A., Willock, David James, Calder, Richard J. and Aldridge, Simon 2002. Analysis of Bonding in Cyclopentadienyl Transition-Metal Boryl Complexes. Organometallics 21 (6) , pp. 1146-1157. 10.1021/om0105122

Elliott, Mark Christopher, Kruiswijk, Elbertus and Willock, David James 2001. Asymmetric hetero-Diels-Alder reactions. Reactions of oxazolo[3,2-c]pyrimidines. Tetrahedron 57 (51) , pp. 10139-10146. 10.1016/S0040-4020(01)01032-8

Cooper, Christopher Anthony, Hammond, Charles R., Hutchings, Graham John, Taylor, Stuart Hamilton, Willock, David James and Tabata, Kenji 2001. A combined experimental and theoretical approach to the study of methane activation over oxide catalysts. Catalysis Today 71 (1-2) , pp. 3-10. 10.1016/S0920-5861(01)00446-1

Elliott, Mark Christopher, Galea, Natasha, Long, Matthew S. and Willock, David James 2001. Highly diastereoselective dimerisation of alkenylthiazolines. Tetrahedron Letters 42 (29) , pp. 4937-4939. 10.1016/S0040-4039(01)00886-3

Cooper, Christopher Anthony, Hammond, Charles R., Hutchings, Graham John, Taylor, Stuart Hamilton, Willock, David James and Tabata, Kenji 2001. The role of gallium oxide in methane partial oxidation catalysts: an experimental and theoretical study. Studies in Surface Science and Catalysis 136 , pp. 319-324.

Elliott, Mark Christopher, Kruiswijk, Elbertus and Willock, David James 1998. Asymmetric hetero-Diels-Alder reactions. Mechanism of the reaction of alkenyloxazolines with isocyanates. Tetrahedron Letters 39 (48) , pp. 8911-8914. 10.1016/S0040-4039(98)01949-2