Browse by Current Cardiff authors

Thomas, Harry N., Wass, Duncan F. ORCID: https://orcid.org/0000-0002-0356-7067, Offiler, Caroline A., Whiston, Keith and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2024. First principles investigation of manganese catalyst structure and coordination in the p -xylene oxidation process. Catalysis Science & Technology 14 (19) , pp. 5634-5643. 10.1039/d4cy00284a

Stishenko, Pavel, McSloy, Adam, Onat, Berk, Hourahine, Ben, Maurer, Reinhard J., Kermode, James R. and Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X 2024. Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. The Journal of Chemical Physics 161 (1) , 012502. 10.1063/5.0209742

Bauer, Stefan, Benner, Peter, Bereau, Tristan, Blum, Volker, Boley, Mario, Carbogno, Christian, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Dehm, Gerhard, Eibl, Sebastian, Ernstorfer, Ralph, Fekete, Ádám, Foppa, Lucas, Fratzl, Peter, Freysoldt, Christoph, Gault, Baptiste, Ghiringhelli, Luca M., Giri, Sajal K., Gladyshev, Anton, Goyal, Pawan, Hattrick-Simpers, Jason, Kabalan, Lara, Karpov, Petr, Khorrami, Mohammad S., Koch, Christoph T., Kokott, Sebastian, Kosch, Thomas, Kowalec, Igor, Kremer, Kurt, Leitherer, Andreas, Li, Yue, Liebscher, Christian H., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Lu, Zhongwei, Luong, Felix, Marek, Andreas, Merz, Florian, Mianroodi, Jaber R., Neugebauer, Jörg, Pei, Zongrui, Purcell, Thomas A. R., Raabe, Dierk, Rampp, Markus, Rossi, Mariana, Rost, Jan-Michael, Saal, James, Saalmann, Ulf, Sasidhar, Kasturi Narasimha, Saxena, Alaukik, Sbailò, Luigi, Scheidgen, Markus, Schloz, Marcel, Schmidt, Daniel F., Teshuva, Simon, Trunschke, Annette, Wei, Ye, Weikum, Gerhard, Xian, R Patrick, Yao, Yi, Yin, Junqi, Zhao, Meng and Scheffler, Matthias 2024. Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6) , 063301. 10.1088/1361-651x/ad4d0d

Lindley, Matthew, Stishenko, Pavel, Crawley, James W. M., Tinkamanyire, Fred, Smith, Matthew, Paterson, James, Peacock, Mark, Xu, Zhuoran, Hardacre, Christopher, Walton, Alex S., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Haigh, Sarah J. 2024. Tuning the size of TiO2-supported Co nanoparticle Fischer-Tropsch catalysts using Mn additions. ACS Catalysis 14 , 10648–10657. 10.1021/acscatal.4c02721

Huang, Junhao, Klahn, Marcus, Tian, Xinxin, Dai, Xingchao, Rabeah, Jabor, Aladin, Victoria, Corzilius, Björn, Bartling, Stephan, Lund, Henrik, Steinfeldt, Norbert, Peppel, Tim, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Jiao, Haijun and Strunk, Jennifer 2024. Exfoliated polymeric carbon nitride nanosheets for photocatalytic applications. ACS Applied Nano Material 7 (7) , 7442–7452. 10.1021/acsanm.4c00133

Huang, Junhao, Klahn, Marcus, Tian, Xinxin, Bartling, Stephan, Zimina, Anna, Radtke, Martin, Rockstroh, Nils, Naliwajko, Pawel, Steinfeldt, Norbert, Peppel, Tim, Grunwaldt, Jan‐Dierk, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Jiao, Haijun and Strunk, Jennifer 2024. Fundamental structural and electronic understanding of palladium catalysts on nitride and oxide supports. Angewandte Chemie International Edition 10.1002/anie.202400174

Zou, Run, Bramley, Gabriel A., Xu, Shanshan, Chansai, Sarayute, Panchal, Monik, Chen, Huanhao, Zhou, Yangtao, Gao, Pan, Hou, Guangjin, Holmes, Stuart M., Hardacre, Christopher, Jiao, Yilai, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Fan, Xiaolei 2024. Anchoring highly dispersed metal nanoparticles by strong electrostatic adsorption (SEA) on a dealuminated beta zeolite for catalysis. Catalysis Science & Technology 14 , pp. 164-173. 10.1039/d3cy01334k

Beynon, Owain T. ORCID: https://orcid.org/0000-0003-3165-4472, Owens, Alun, Tarantino, Giulia, Hammond, Ceri ORCID: https://orcid.org/0000-0002-9168-7674 and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2023. Computational study of the solid-state incorporation of Sn(II) Acetate into Zeolite β. Journal of Physical Chemistry C 127 (38) , pp. 19072-19087. 10.1021/acs.jpcc.3c02679

Chaudhuri, Shayantan, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Maurer, Reinhard J. 2023. Stability of single gold atoms on defective and doped diamond surfaces. Journal of Physical Chemistry C 127 (32) , pp. 16187-16203. 10.1021/acs.jpcc.3c03900

Beynon, OwainT., Owens, Alun, Carbogno, Christian and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2023. Evaluating the role of anharmonic vibrations in zeolite β materials. Journal of Physical Chemistry C 127 (32) , pp. 16030-16040. 10.1021/acs.jpcc.3c02863

Mayer, Alexander J., Beynon, Owain T. ORCID: https://orcid.org/0000-0003-3165-4472, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Wijayantha, K. G. Upul, Dann, Sandra E., Marco, José F., Elliott, Joshua D., Aramini, Matteo, Cibin, Giannantonio and Kondrat, Simon A. 2023. Direct monitoring of the potassium charge carrier in Prussian blue cathodes using potassium K-edge X-ray absorption spectroscopy †. Journal of Materials Chemistry A: materials for energy and sustainability 11 , pp. 19900-19913. 10.1039/d3ta02631k

Kabalan, Lara, Kowalec, Igor, Rigamonti, Santiago, Troppenz, Maria, Draxl, Claudia, Catlow, C Richard ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew J ORCID: https://orcid.org/0000-0002-2277-415X 2023. Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter 35 (40) , 405402. 10.1088/1361-648x/ace01a

Guan, Jingcheng, Lu, You, Sen, Kakali, Abdul Nasir, Jamal, Desmoutier, Alec W., Hou, Qing, Zhang, Xingfan, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Dutta, Gargi, Beale, Andrew M., Strange, Richard W., Yong, Chin, Sherwood, Paul, Senn, Hans M., Catlow, C. richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Keal, Thomas W. and Sokol, Alexey A. 2023. Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2250) , 20220234. 10.1098/rsta.2022.0234

Stishenko, Pavel V., Keal, Thomas W., Woodley, Scott M., Blum, Volker, Hourahine, Benjamin, Maurer, Reinhard J. and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2023. Atomic Simulation Interface (ASI): application programming interface for electronic structure codes. The Journal of Open Source Software 8 (85) , 5186. 10.21105/joss.05186

Lu, You, Sen, Kakali, Yong, Chin, Gunn, David S. D., Purton, John A., Guan, Jingcheng, Desmoutier, Alec, Abdul Nasir, Jamal, Zhang, Xingfan, Zhu, Lei, Hou, Qing, Jackson-Masters, Joe, Watts, Sam, Hanson, Rowan, Thomas, Harry N., Jayawardena, Omal, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Woodley, Scott M., Senn, Hans M., Sherwood, Paul, Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541, Sokol, Alexey A. and Keal, Thomas W. 2023. Multiscale QM/MM modelling of catalytic systems with ChemShell †. Physical Chemistry Chemical Physics 10.1039/d3cp00648d

Bramley, Gabriel Adrian, Beynon, Owain Tomos, Stishenko, Pavel Viktorovich and Logsdail, Andrew James ORCID: https://orcid.org/0000-0002-2277-415X 2023. The application of QM/MM simulations in heterogeneous catalysis. Physical Chemistry Chemical Physics 25 (9) , pp. 6562-6585. 10.1039/d2cp04537k

Navar, Ricardo, Tarantino, Giulia, Beynon, Owain T. ORCID: https://orcid.org/0000-0003-3165-4472, Padovan, Daniele, Botti, Luca, Gibson, Emma K., Wells, Peter Philip, Owens, Alun, Kondrat, Simon, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Hammond, Ceri 2022. Tracking the solid-state incorporation of Sn into the framework of dealuminated zeolite beta, and consequences for catalyst design. Journal of Materials Chemistry A: materials for energy and sustainability 2022 (10) , pp. 22025-22041. 10.1039/D2TA03837D

Lawes, Naomi, Gow, Isla, Smith, Louise R., Aggett, Kieran, Hayward, James, Kabalan, Lara, Logsdail, Andrew J ORCID: https://orcid.org/0000-0002-2277-415X, Slater, Thomas ORCID: https://orcid.org/0000-0003-0372-1551, Dearg, Malcolm, Morgan, David John ORCID: https://orcid.org/0000-0002-6571-5731, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541, Bowker, Michael ORCID: https://orcid.org/0000-0001-5075-1089 and Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560 2022. Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts. Faraday Discussions 10.1039/D2FD00119E

Smalley, Christopher, Hoskyns, Harriet E., Hughes, Colan E, Johnstone, Duncan N., Willhammar, Tom, Young, Mark T. ORCID: https://orcid.org/0000-0002-9615-9002, Pickard, Chris J., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Midgley, Paul and Harris, Kenneth D. M. ORCID: https://orcid.org/0000-0001-7855-8598 2022. A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of L-tyrosine. Chemical Science 13 (18) , pp. 5277-5288. 10.1039/D1SC06467C

Bowker, Michael ORCID: https://orcid.org/0000-0001-5075-1089, Lawes, Naomi, Gow, Isla, Hayward, James, Esquius, Jonathan Ruiz, Richards, Nia, Smith, Louise R., Slater, Thomas J.A. ORCID: https://orcid.org/0000-0003-0372-1551, Davies, Thomas E., Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Kabalan, Lara, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Catlow, Richard C. ORCID: https://orcid.org/0000-0002-1341-1541, Taylor, Stuart ORCID: https://orcid.org/0000-0002-1933-4874 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2022. The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol. ACS Catalysis 12 (9) , pp. 5371-5379. 10.1021/acscatal.2c00552

Kowalec, Igor, Kabalan, Lara, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2022. A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics 24 (16) , pp. 9360-9373. 10.1039/D2CP01019D

Crawley, James W. M., Gow, Isla E., Lawes, Naomi, Kowalec, Igor, Kabalan, Lara, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2022. Heterogeneous trimetallic nanoparticles as catalysts. Chemical Reviews 122 (6) , pp. 6795-6849. 10.1021/acs.chemrev.1c00493

Agrawal, Kushagra, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Kishore, Nanda and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2022. Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide. Catalysis Today 384-6 , pp. 197-208. 10.1016/j.cattod.2021.04.011

Agrawal, Kushagra, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Kishore, Nanda and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2022. Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study. Catalysis Science & Technology 12 (3) , pp. 843-854. 10.1039/D1CY01273H

Keal, Thomas, Elena, Alin-Marin, Stoneham, Karen, Probert, Matt, Cucinotta, Clotilde, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Zen, Andrea, Hasnip, Phil, Bush, Ian, Watkins, Matthew, Alfe, Dario, Skylaris, Chris-Kriton, Curchod, Basile, Cai, Qiong and Woodley, Scott 2022. Materials and molecular modelling at the Exascale. Computing in Science and Engineering 24 (1) , pp. 36-45. 10.1109/MCSE.2022.3141328

Chaudhuri, Shayantan, Hall, Samuel J., Klein, Benedikt P., Walker, Marc, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Macpherson, Julie V. and Maurer, Reinhard J. 2022. Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces. Communications Materials 3 (1) , 6. 10.1038/s43246-022-00228-4

Smalley, Christopher J. H., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Hughes, Colan E., Iuga, Dinu, Young, Mark T. ORCID: https://orcid.org/0000-0002-9615-9002 and Harris, Kenneth D. M. ORCID: https://orcid.org/0000-0001-7855-8598 2022. Solid-state structural properties of alloxazine determined from powder XRD data in conjunction with DFT-D calculations and solid-state NMR spectroscopy: unraveling the tautomeric identity and pathways for tautomeric interconversion. Crystal Growth and Design 22 (1) , pp. 524-534. 10.1021/acs.cgd.1c01114

Omojola, Toyin, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, van Veen, André C. and Nastase, Stefan Adrian F. 2021. A quantitative multiscale perspective on primary olefin formation from methanol. Physical Chemistry Chemical Physics 23 (38) , pp. 21437-21469. 10.1039/D1CP02551A

Nastase, Stefan A. F., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Catlow, C. Richard A. 2021. QM/MM study of the reactivity of zeolite bound methoxy and carbene groups. Physical Chemistry Chemical Physics 23 (32) , pp. 17634-17644. 10.1039/D1CP02535J

Kabalan, Lara, Kowalec, Igor, Catlow, C. Richard A. and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2021. A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces. Physical Chemistry Chemical Physics 23 (27) , pp. 14649-14661. 10.1039/D1CP01602D

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

Nastase, Stefan Adrian F., Catlow, C. Richard A. and Logsdail, Andrew J ORCID: https://orcid.org/0000-0002-2277-415X 2021. QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y. Physical Chemistry Chemical Physics 23 (3) , pp. 2088-2096. 10.1039/D0CP05392A

Sarma, Plaban Jyoti, Dowerah, Dikshita, Gour, Nand Kishor, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Deka, Ramesh 2021. Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 cluster. Physical Chemistry Chemical Physics 23 (1) , pp. 204-210. 10.1039/D0CP04472E

Yan, Yuncheng, Kariuki, Benson M. ORCID: https://orcid.org/0000-0002-8658-3897, Hughes, Colan E., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Harris, Kenneth D. M. ORCID: https://orcid.org/0000-0001-7855-8598 2020. Polymorphism in a multicomponent crystal system of trimesic acid and t-butylamine. Crystal Growth and Design 20 (9) , pp. 5736-5744. 10.1021/acs.cgd.0c00163

Matam, Santhosh K., Nastase, Stefan A. F., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Catlow, C. Richard. A ORCID: https://orcid.org/0000-0002-1341-1541 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11 (26) , pp. 6805-6814. 10.1039/D0SC01924K

O'Malley, Alexander J., Logsdail, A. J. ORCID: https://orcid.org/0000-0002-2277-415X, Sokol, A. A. and Catlow, C. R. A. ORCID: https://orcid.org/0000-0002-1341-1541 2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188 , pp. 235-255. 10.1039/C6FD00010J

Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J. ORCID: https://orcid.org/0000-0002-2277-415X, Lopata, K., Ma, W., Marenich, A. V., Martin del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Wolinski, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y. and Harrison, R. J. 2020. NWChem: Past, present, and future. Journal of Chemical Physics 152 (18) , 184102. 10.1063/5.0004997

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

Nastase, Stefan A. F., Cnudde, Pieter, Vanduyfhuys, Louis, De Wispelaere, Kristof, Van Speybroeck, Veronique, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2020. Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations. ACS Catalysis 10 , pp. 8904-8915. 10.1021/acscatal.0c01454

Al Rahal, Okba, Hughes, Colan E., Williams, P. Andrew, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Diskin-Posner, Yael and Harris, Kenneth D. M. ORCID: https://orcid.org/0000-0001-7855-8598 2019. Polymorphism of L-tryptophan. Angewandte Chemie International Edition 58 (52) , pp. 18788-18792. 10.1002/anie.201908247

Sarma, Plaban Jyoti, Dey Baruah, Satyajit, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X and Deka, Ramesh Chandra 2019. Hydride pinning pathway in the hydrogenation of CO2 into formic acid on dimeric tin dioxide. ChemPhysChem 20 (5) , pp. 680-686. 10.1002/cphc.201801194

Nastase, Stefan Adrian, O'Malley, A. J., Catlow, Charles . R. A. ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 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

Zhang, Igor Ying, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Ren, Xinguo, Levchenko, Sergey V., Ghiringhelli, Luca M and Scheffler, Matthias 2019. Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New Journal of Physics 21 , -. 10.1088/1367-2630/aaf751

Lu, You, Farrow, Matthew R., Fayon, Pierre, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Sokol, Alexey A., Catlow, C Richard A ORCID: https://orcid.org/0000-0002-1341-1541, Sherwood, Paul and Keal, Thomas W 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15 (2) , pp. 1317-1328. 10.1021/acs.jctc.8b01036

Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Downing, Christopher A., Keal, Thomas W, Sherwood, Paul, Sokol, Alexey A. and Catlow, Charles Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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

Arrigo, Rosa, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X and Torrente-Murciano, Laura 2018. Highlights from faraday discussion on designing nanoparticle systems for catalysis, London, UK, May 2018. Chemical Communications 54 (68) , pp. 9385-9393. 10.1039/C8CC90324G

Buckeridge, J., Catlow, Charles Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Farrow, M. R., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Scanlon, D. O., Keal, T. W., Sherwood, P., Woodley, S. M., Sokol, A. A. and Walsh, A. 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2 (5) , -. 10.1103/PhysRevMaterials.2.054604

Catlow, Charles Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X 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

Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Paz-Borbon, Lauro Oliver and Downing, Christopher A. 2018. DFT-Computed trends in the properties of bimetallic precious-metal nanoparticles with Core@shell segregation. Journal of Physical Chemistry C 122 (10) , pp. 5721-5730. 10.1021/acs.jpcc.7b10614

Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Downing, Christopher A., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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

Gould, Anna L., Rossi, Kevin, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Baletto, Francesca and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. Journal of Physical Chemistry Letters 7 (21) , pp. 4414-4419. 10.1021/acs.jpclett.6b02181

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Downing, Christopher A., Keal, Thomas W., Sherwood, Paul, Sokol, Alexey A. and Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 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

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Mora-Fonz, David, Scanlon, David O. and Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 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

Gould, Anna L, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X and Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 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 ORCID: https://orcid.org/0000-0002-1341-1541, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X 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

Rogers, Scott M., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Chan-Thaw, Carine E., Gianolio, Diego, Gibson, Emma K., Gould, Anna L., Jian, Nan, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Palmer, Richard E., Prati, Laura, Dimitratos, Nikolaos ORCID: https://orcid.org/0000-0002-6620-4335, Villa, Alberto and Wells, Peter P. 2015. Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol. ACS Catalysis 5 (7) , pp. 4377-4384. 10.1021/acscatal.5b00754

Buckeridge, John, Butler, Keith T., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Scanlon, David O., Shevlin, Stephen A., Woodley, Scott M., Sokol, Alexey A. and Walsh, Aron 2015. Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination. Chemistry of Materials 27 (11) , pp. 3844-3851. 10.1021/acs.chemmater.5b00230

Mora-Fonz, David, Buckeridge, John, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Scanlon, David O., Sokol, Alexey A., Woodley, Scott and Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 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

Sokol, A. A., Farrow, M. R., Buckeridge, Joanna, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Catlow, Charles ORCID: https://orcid.org/0000-0002-1341-1541, 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

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Scanlon, David O. and Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 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

Berger, Daniel, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Oberhofer, Harald, Farrow, Matthew R., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Sherwood, Paul, Sokol, Alexey A., Blum, Volker and Reuter, Karsten 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141 (2) , 024105. 10.1063/1.4885816

Farrow, Matthew, Buckeridge, John, Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Scanlon, David, Sokol, Alexey and Woodley, Scott 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2 (2) , pp. 248-263. 10.3390/inorganics2020248

Su, Ren, Tiruvalam, Ramchandra, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Downing, Christopher A., Jensen, Mikkel T., Dimitratos, Nikolaos ORCID: https://orcid.org/0000-0002-6620-4335, Kesavan, Lokesh, Wells, Peter P., Bechstein, Ralf, Jensen, Henrik H., Wendt, Stefan, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970, Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 and Besenbacher, Flemming 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS Nano 8 (4) , pp. 3490-3497. 10.1021/nn500963m

Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541, Gould, A.L., Heard, C.J. and Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X 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

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Johnston, Roy. L. and Akola, Jaakko 2013. Improving the adsorption of Au atoms and nanoparticles on graphite via Li intercalation. Journal of Physical Chemistry C 117 (44) , pp. 22683-22695. 10.1021/jp405670v

Fennell, John, He, Dongsheng, Tanyi, Anicetus Muche, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Johnston, Roy L., Li, Z. Y. and Horswell, Sarah L. 2013. A selective blocking method To control the overgrowth of Pt on Au Nanorods. Journal of the American Chemical Society 135 (17) , pp. 6554-6561. 10.1021/ja4003475

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Li, Z. Y. and Johnston, Roy L. 2013. Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs. Physical Chemistry Chemical Physics 15 (21) , pp. 8392-8400. 10.1039/c3cp50978h

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X and Johnston, Roy. L. 2012. Predicting the Optical Properties of Core-Shell and Janus Segregated Au-M Nanoparticles (M = Ag, Pd). Journal of Physical Chemistry C 116 (44) , pp. 23616-23628. 10.1021/jp306000u

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X and Johnston, Roy L. 2012. Interdependence of structure and chemical order in high symmetry (PdAu)N nanoclusters. RSC Advances 2 (13) , pp. 5863-5869. 10.1039/c2ra20309j

Chantry, Ruth L., Siriwatcharapiboon, Wilai, Horswell, Sarah L., Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Johnston, Roy L. and Li, Z. Y. 2012. Overgrowth of rhodium on gold nanorods. Journal of Physical Chemistry C 116 (18) , pp. 10312-10317. 10.1021/jp212432g

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Li, Z. Y. and Johnston, Roy L. 2012. Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images. Journal of Computational Chemistry 33 (4) , pp. 391-400. 10.1002/jcc.21976

Heiles, Sven, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Schäfer, Rolf and Johnston, Roy L. 2012. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys. Nanoscale 4 (4) , pp. 1109-1115. 10.1039/C1NR11053E

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X and Akola, Jaakko 2011. Interaction of Au16Nanocluster with defects in supporting graphite: A density-functional study. Journal of Physical Chemistry C 115 (31) , p. 15240. 10.1021/jp203274a

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Cookson, Nikki J., Horswell, Sarah L., Wang, Z. W., Li, Z. Y. and Johnston, Roy L. 2010. Theoretical and Experimental Studies of the Optical Properties of Conjoined Gold-Palladium Nanospheres. Journal of Physical Chemistry C 114 (49) , pp. 21247-21251. 10.1021/jp108486a

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Paz-Borbón, Lauro Oliver and Johnston, Roy L. 2009. Structures and Stabilities of Platinum-Gold Nanoclusters. Journal of Computational and Theoretical Nanoscience 6 (4) , pp. 857-866. 10.1166/jctn.2009.1118