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Number of items: 63.

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
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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
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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
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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
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Navar, Ricardo, Tarantino, Giulia, Beynon, Owain T., 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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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

This list was generated on Mon May 29 05:20:09 2023 BST.