Browse by Current Cardiff authors

Gao, Zhexi, Wang, Qian, Ma, Haoran, Wu, Huifang, Lewis, Richard, Willock, David ORCID: https://orcid.org/0000-0002-8893-1090, Akdim, Ouardia, Feng, Junting and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2025. Asymmetrically Coordinated Ru-O Site Facilitates H2 Heterolytic Cleavage for Efficient Green Reductive Amination of Octanol to Octylamine: a mechanistic investigation. Applied Catalysis B: Environment and Energy 379 , 125708. 10.1016/j.apcatb.2025.125708

Rogers, Hannah, Woodman, Timothy J., Willock, David ORCID: https://orcid.org/0000-0002-8893-1090, Folli, Andrea ORCID: https://orcid.org/0000-0001-8913-6606 and Freakley, Simon 2025. Hydrogen radical detection in mild catalytic reactions: Background C‐H activation in solvents. ChemCatChem 17 (9) , e202401969. 10.1002/cctc.202401969

Lombard, C. J., van Sittert, C. G. C. E., Mugo, J. N., Perry, C. and Willock, D. J. ORCID: https://orcid.org/0000-0002-8893-1090 2025. Computational investigation of silica-supported Pdn and Pdn(xO) nanoclusters. Physical Chemistry Chemical Physics 27 , 10364 - 10375. 10.1039/D5CP00164A

Hoh, Soon W., Jones, Glenn and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2024. A computational study of the structure of anion vacancy defects in the bulk and on the surfaces of ceria. Catalysis Today 442 , 114946. 10.1016/j.cattod.2024.114946

Osmari, Taynara A., Petrolini, Davi D., Lopez-Castillo, Alejandro, Henrique de Morais, Leonardo, Zanchet, Daniela, Sainna, Mala A., Willock, David ORCID: https://orcid.org/0000-0002-8893-1090, Gallo, Jean Marcel R., dos Santos, João B.O. and Bueno, José Maria C. 2024. Size-dependent effects of Cu° nanoparticles on electronic properties and ethanol dehydrogenation catalysis via Cu+-O-Cu+ species. Materials Today Chemistry 41 , 102318. 10.1016/j.mtchem.2024.102318

Mugford, Karl, Smith, Louise R., Douthwaite, Mark, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 and Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 2024. Investigating physicochemical properties of MgO catalysts for the gas phase conversion of glycerol. ARKIVOC 2024 (3) , 202412252. 10.24820/ark.5550190.p012.252

Guadix-Montero, Susana, Sainna, Mala A., Jin, Jiangpeiyun, Reynolds, Jack, Forsythe, W. Graham, Sheldrake, Gary N., Willock, David ORCID: https://orcid.org/0000-0002-8893-1090 and Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203 2023. Ruthenium ion catalysed C–C bond activation in lignin model compounds – towards lignin depolymerisation. Catalysis Science & Technology 13 , pp. 5912-5923. 10.1039/d3cy00076a

Carter, James H., Lewis, Richard J., Demetriou, Nikolas, Williams, Christopher, Davies, Thomas, Qin, Tian, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Morgan, David J. ORCID: https://orcid.org/0000-0002-6571-5731, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Liu, Xi, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2023. The selective oxidation of methane to methanol using in situ generated H 2 O 2 over palladium-based bimetallic catalysts †. Catalysis Science & Technology 10.1039/d3cy00116d

Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Howard, Mark J., Lewis, Richard J., Qi, Guodong, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Xu, Jun, Bethell, Don, Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2023. Methane oxidation to methanol. Chemical Reviews 9 , pp. 6359-6411. 10.1021/acs.chemrev.2c00439

Willock, D.J. ORCID: https://orcid.org/0000-0002-8893-1090 2023. Crystal binding (interatomic forces): Metallic bonding and crystals. Sanchez, Ana M., Aoki, Hideo, Blick, Robert H., Raimondi, Roberto, Roemer, Rudolf A. and Fomin, Vladimir Mihajlovic, eds. Reference Module in Materials Science and Materials Engineering, Elsevier, pp. 217-230. (10.1016/B978-0-323-90800-9.00193-1)

Damoyi, Nkululeko E., Friedrich, Holger B., Kruger, Gert H. and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2023. A DFT study of the catalytic ODH of n-hexane over a cluster model of vanadium oxide. Molecular Catalysis 541 , 113078. 10.1016/j.mcat.2023.113078

Lombard, C. J., van Sittert, C. G. C. E., Mugo, J. N., Perry, C. and Willock, David ORCID: https://orcid.org/0000-0002-8893-1090 2023. Computational investigation of α-SiO 2 surfaces as a support for Pd †. Physical Chemistry Chemical Physics 10.1039/d2cp04722e

Smith, Louise R., Douthwaite, Mark, Mugford, Karl, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 and Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 2022. Recent advances on the valorization of glycerol into alcohols. Energies 15 (17) , e6250. 10.3390/en15176250

Taylor, Stuart ORCID: https://orcid.org/0000-0002-1933-4874, Carter, James, Dummer, Nicholas ORCID: https://orcid.org/0000-0002-0946-6304, Nasrallah, Ali, Willock, David ORCID: https://orcid.org/0000-0002-8893-1090 and Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560 2022. Selective oxidation of methane to oxygenates using heterogeneous catalysts. Li, Landong and Hargreaves, Justin, eds. Heterogeneous Catalysis for Sustainable Energy, Weinheim: Wiley, pp. 183-203.

Mandal, Subrata, Nanavati, Sachin P. ORCID: https://orcid.org/0000-0002-5525-4329, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 and Ananthakrishnan, Rajakumar 2022. Band gap engineering of amine functionalized Ag(I)-based coordination polymers and their plasmonic Ag0 coupled novel visible light driven photo-redox system for selective oxidation of benzyl alcohol. Applied Catalysis B: Environmental 303 , 120821. 10.1016/j.apcatb.2021.120821

Douthwaite, Mark, Zhang, Bin, Iqbal, Sarwat, Miedziak, Peter J., Bartley, Jonathan K. ORCID: https://orcid.org/0000-0003-4640-541X, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2022. Transfer hydrogenation of methyl levulinate with methanol to gamma valerolactone over Cu-ZrO2: A sustainable approach to liquid fuels. Catalysis Communications 164 , 106430. 10.1016/j.catcom.2022.106430

Qi, Guodong, Davies, Thomas E., Nasrallah, Ali, Sainna, Mala A., Howe, Alexander G. R., Lewis, Richard J., Quesne, Matthew, Catlow, C. Richard A., Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, He, Qian, Bethell, Donald, Howard, Mark J., Murrer, Barry A., Harrison, Brian, Kiely, Christopher J., Zhao, Xingling, Deng, Feng, Xu, Jun and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2022. Au-ZSM-5 catalyses the selective oxidation of CH4 to CH3OH and CH3COOH using O2. Nature Catalysis 5 10.1038/s41929-021-00725-8

Bowden, Bethany, Davies-Jones, Josh A., Davies, Matthew ORCID: https://orcid.org/0000-0002-8206-0730, Davies, Philip R. ORCID: https://orcid.org/0000-0003-4394-766X, Morgan, David J. ORCID: https://orcid.org/0000-0002-6571-5731, Sainna, Mala A. and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2021. Investigating the effects of surface adsorbates on gold and palladium deposition on carbon. Topics in Catalysis 64 , pp. 1041-1051. 10.1007/s11244-021-01423-2

Agarwal, Nishtha, Thomas, Liam, Nasrallah, Ali, Sainna, Mala A., Freakley, Simon J., Edwards, Jennifer K. ORCID: https://orcid.org/0000-0003-4089-2827, Catlow, C. Richard A., Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2021. The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study. Catalysis Today 381 , pp. 76-85. 10.1016/j.cattod.2020.09.001

Nasrallah, Ali, Engel, Julien ORCID: https://orcid.org/0000-0002-1235-4784, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2021. Density functional theory study of the partial oxidation of methane to methanol on Au and Pd surfaces. Journal of Physical Chemistry C 125 (34) , 18770–18785. 10.1021/acs.jpcc.1c06206

Nowicka, Ewa, Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203, Jenkins, Robert, Knight, David W., Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560, Francisco, Manuel and Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 2021. Controlled reduction of aromaticity of alkylated polyaromatic compounds by selective oxidation using H2WO4, H3PO4 and H2O2: A route for upgrading heavy oil fractions. New Journal of Chemistry 45 (31) , pp. 13885-13892. 10.1039/D1NJ01986D

Freakley, Simon J., Dimitratos, Nikolaos ORCID: https://orcid.org/0000-0002-6620-4335, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2021. Methane oxidation to methanol in water. Accounts of Chemical Research 54 (11) , 2614–2623. 10.1021/acs.accounts.1c00129

Sainna, Mala, Nanavati, Sachin ORCID: https://orcid.org/0000-0002-5525-4329, Black, Constance, Smith, Louise, Mugford, Karl, Jenkins, Harry, Douthwaite, Mark, Dummer, Nicholas ORCID: https://orcid.org/0000-0002-0946-6304, Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541, Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X and Willock, David ORCID: https://orcid.org/0000-0002-8893-1090 2021. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 229 , pp. 108-130. 10.1039/D0FD00005A

Guan, Shaoliang, Rossi, Giovanni E., Winfield, John M., Wilson, Claire, MacLaren, Donald, Morgan, David J. ORCID: https://orcid.org/0000-0002-6571-5731, Davies, Philip R. ORCID: https://orcid.org/0000-0003-4394-766X, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 and Lennon, David 2021. The interaction of CO with a copper(ii) chloride oxy-chlorination catalyst. Faraday Discussions 229 , pp. 318-340. 10.1039/D0FD00014K

Smith, Louise R., Sainna, Mala A., Douthwaite, Mark, Davies, Thomas E., Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Knight, David W., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2021. Gas phase clycerol valorization over ceria nanostructures with well-defined morphologies. ACS Catalysis 11 , pp. 4893-4907. 10.1021/acscatal.0c05606

Devlia, Jay, Smith, Louise, Douthwaite, Mark, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 and Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304 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 ORCID: https://orcid.org/0000-0002-7105-0203, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Engel, Rebecca V., Sainna, Mala A., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Agarwal, Nishtha, Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 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. ORCID: https://orcid.org/0000-0002-1341-1541, Chan-Thaw, Carine e., Manzoli, Maela, Dimitratos, Nikolaos, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, 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

Mandal, Subrata, Nanavati, Sachin P. ORCID: https://orcid.org/0000-0002-5525-4329, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 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. ORCID: https://orcid.org/0000-0003-4640-541X, Miedziak, Peter J., Hirayama, Jun, Morgan, David J. ORCID: https://orcid.org/0000-0002-6571-5731, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 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. ORCID: https://orcid.org/0000-0002-0946-6304, Douthwaite, Mark, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Howard, Mark, Knight, David W., Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 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. ORCID: https://orcid.org/0000-0003-4640-541X, Edwards, Jennifer K. ORCID: https://orcid.org/0000-0003-4089-2827, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Jenkins, Robert L., Murayama, Toru, Reece, Christian, Ueda, Wataru, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 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. ORCID: https://orcid.org/0000-0002-8893-1090, Davies, Thomas E., Lu, Li, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970 and Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 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. ORCID: https://orcid.org/0000-0002-0946-6304, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Howard, Mark, Knight, David W., Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 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 ORCID: https://orcid.org/0000-0001-7449-2720, Hickey, Niamh W., Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203, Jenkins, Robert L., Knight, David W., Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560, Francisco, Manuel and Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 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 ORCID: https://orcid.org/0000-0002-1341-1541, Chutia, Arunabhiram, Davies, Philip ORCID: https://orcid.org/0000-0003-4394-766X, de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Hargreaves, Justin, Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560, 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 ORCID: https://orcid.org/0000-0002-8893-1090 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. ORCID: https://orcid.org/0000-0002-1341-1541, Davies, Josh, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Guan, Shaoliang, Hardacre, Christopher, Hargreaves, Justin, Huang, Haoliang, Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560, 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 ORCID: https://orcid.org/0000-0002-8893-1090 2018. Application of new nanoparticle structures as catalysts: general discussion. Faraday Discussions 208 , pp. 575-593. 10.1039/C8FD90016G

Guan, Shaoliang, Davies, Philip Rosser ORCID: https://orcid.org/0000-0003-4394-766X, Gibson, Emma K, Lennon, David, Rossi, Giovanni E., Winfield, John, Callison, June, Wells, Peter P. and Willock, David J ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0002-8893-1090 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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 ORCID: https://orcid.org/0000-0001-8885-1560, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Scott, John and Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 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 ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0002-6620-4335, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Morgan, David ORCID: https://orcid.org/0000-0002-6571-5731, Willock, David ORCID: https://orcid.org/0000-0002-8893-1090, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Kiely, Christopher J. and Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560 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. , vol.255 American Chemical Society, p. 35.

Nowicka, Ewa ORCID: https://orcid.org/0000-0001-7449-2720, Reece, Christian, Althahban, Sultan M., Mohammed, Khaled M. H., Kondrat, Simon A., Morgan, David J. ORCID: https://orcid.org/0000-0002-6571-5731, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Golunski, Stanislaw ORCID: https://orcid.org/0000-0001-7980-8624, Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 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 ORCID: https://orcid.org/0000-0002-6571-5731, Bartley, Jonathan ORCID: https://orcid.org/0000-0003-4640-541X, Willock, David ORCID: https://orcid.org/0000-0002-8893-1090, Ueda, Wataru and Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560 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

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Damoyi, N.E., Friedrich, H.B., Kruger, H.G. and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 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

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Guan, Shaoliang, Donovan-Sheppard, Oliver, Reece, Christian, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, 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

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Thetford, Adam, Hutchings, Graham John ORCID: https://orcid.org/0000-0001-8885-1560, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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

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Murphy, Damien Martin ORCID: https://orcid.org/0000-0002-5941-4879, Caretti, Ignacio, Carter, Emma ORCID: https://orcid.org/0000-0001-6691-2377, Fallis, Ian Andrew ORCID: https://orcid.org/0000-0001-7361-0182, Göbel, Marcus, Landon, James Hugh, Doorslaer, Sabine Van and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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

Taylor, Robert J., Jiang, Yu Xiong, Rees, Neil Vaughan, Attard, Gary Anthony, Jeffery, Edward Laurence and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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

Jones, James T. A., Holden, Daniel, Mitra, Tamoghna, Hasell, Tom, Adams, Dave J., Jelfs, Kim E., Trewin, Abbie, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090, 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 ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0001-6691-2377, Fallis, Ian Andrew ORCID: https://orcid.org/0000-0001-7361-0182, Murphy, Damien Martin ORCID: https://orcid.org/0000-0002-5941-4879, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090, 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

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Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 2009. Molecular symmetry. Chichester: Wiley. 10.1002/9780470747414

Coombs, Natalie D., Clegg, William, Thompson, Amber L., Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0002-7407-8287, Clegg, W., Russo, L., Male, L., Hursthouse, M. B., Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0002-8893-1090 2008. Theory and simulation in heterogeneous gold catalysis. Chemical Society Reviews 37 (9) , pp. 2046-2076. 10.1039/b707385m

Murphy, Damien Martin ORCID: https://orcid.org/0000-0002-5941-4879, Fallis, Ian Andrew ORCID: https://orcid.org/0000-0001-7361-0182, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090, Landon, James Hugh, Carter, Emma ORCID: https://orcid.org/0000-0001-6691-2377 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 ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0002-8893-1090, Johnston, Peter, Herzing, Andrew A., Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970 and Hutchings, Graham John ORCID: https://orcid.org/0000-0001-8885-1560 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

Aldridge, Simon, Jones, Cameron, Gans-Eichler, Timo, Stasch, Andreas ORCID: https://orcid.org/0000-0002-7407-8287, Kays, Deborah L. ORCID: https://orcid.org/0000-0002-4616-6001, Coombs, Natalie D. and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2006. Cationic terminal borylene complexes: structure/bonding analysis and [4+1] cycloaddition reactivity of a BN vinylidene analogue. Angewandte Chemie - International Edition 45 (37) , pp. 6118-6122. 10.1002/anie.200602162

Coquet, Rudy, Hutchings, Graham John ORCID: https://orcid.org/0000-0001-8885-1560, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0002-8893-1090 2005. The (010) surface of α-MoO3, a DFT + U study. Physical chemistry chemical physics 7 (22) , pp. 3819-3828. 10.1039/b511044k

Bunn, Natalie R., Aldridge, Simon, Kays, Deborah L. ORCID: https://orcid.org/0000-0002-4616-6001, Coombs, Natalie D., Rossin, Andrea ORCID: https://orcid.org/0000-0002-1283-2803, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Day, Joanna K., Jones, Cameron and Ooi, Li-ling 2005. Halide abstraction as a route to cationic transition-metal complexes containing two-coordinate gallium and indium ligand systems. Organometallics 24 (24) , pp. 5891-5900. 10.1021/om0506318

Beutler, Ariane, Davies, Christopher D., Elliott, Mark Christopher ORCID: https://orcid.org/0000-0003-0132-0818, Galea, Natasha, Long, Matthew S., Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0001-8885-1560, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0001-7361-0182, Murphy, Damien Martin ORCID: https://orcid.org/0000-0002-5941-4879, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090, 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

Aldridge, Simon, Rossin, Andrea, Coombs, Deborah L. ORCID: https://orcid.org/0000-0002-4616-6001 and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2004. Carbonyl analogues? Analysis of Fe-E (E = B, Al, Ga) bonding in cationic terminal diyl complexes by density functional theory. Dalton Transactions (17) , pp. 2649-2654. 10.1039/B405027D

Bunn, Natalie R., Aldridge, Simon, Coombs, Deborah L. ORCID: https://orcid.org/0000-0002-4616-6001, Rossin, Andrea, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Jones, Cameron and Ooi, Li-ling 2004. Fe-Ga multiple bonding? Synthesis, spectroscopic and structural characterization of a transition metal complex containing a cationic two-coordinate gallium centre. Chemical Communications (15) , pp. 1732-1733. 10.1039/B405943C

Coombs, Deborah L. ORCID: https://orcid.org/0000-0002-4616-6001, Aldridge, Simon, Rossin, Andrea, Jones, Cameron and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2004. Fe=B double bonds: Synthetic, structural, and reaction chemistry of cationic terminal borylene complexes. Organometallics 23 (12) , pp. 2911-2926. 10.1021/om049793e

Griffiths, Peter Charles, Fallis, Ian Andrew ORCID: https://orcid.org/0000-0001-7361-0182, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090, Paul, Alison ORCID: https://orcid.org/0000-0002-7653-9964, 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 ORCID: https://orcid.org/0000-0002-0946-6304, Jenkins, Robert, Wells, R. P. K., Wells, Peter Bernard, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Johnston, P. and Hutchings, Graham John ORCID: https://orcid.org/0000-0001-8885-1560 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 ORCID: https://orcid.org/0000-0001-7361-0182, Farley, Robert Dexter, Murphy, Damien Martin ORCID: https://orcid.org/0000-0002-5941-4879 and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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

Coombs, Deborah L. ORCID: https://orcid.org/0000-0002-4616-6001, Aldridge, Simon, Jones, Cameron and Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090 2003. Cationic terminal borylenes by halide abstraction: Synthesis and spectroscopic and structural characterization of an FeB double bond. Journal of the American Chemical Society 125 (21) , pp. 6356-6357. 10.1021/ja0346936

Hammond, Charles R., Hutchings, Graham John ORCID: https://orcid.org/0000-0001-8885-1560, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 and Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874 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 ORCID: https://orcid.org/0000-0002-5941-4879, Fallis, Ian Andrew ORCID: https://orcid.org/0000-0001-7361-0182, Farley, Robert Dexter, Tucker, Richard J., Avery, Karen L. and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0002-8893-1090, 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 ORCID: https://orcid.org/0000-0003-0132-0818, Kruiswijk, Elbertus and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0001-8885-1560, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0003-0132-0818, Galea, Natasha, Long, Matthew S. and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0001-8885-1560, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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 ORCID: https://orcid.org/0000-0003-0132-0818, Kruiswijk, Elbertus and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 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