ORCA
Online Research @ Cardiff
Browse by Current Cardiff authors
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Number of items: 36.
| Zhang, Igor Ying, Logsdail, Andrew, 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 , 013025. 10.1088/1367-2630/aaf751 |
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Sarma, Plaban Jyoti, Dey Baruah, Satyajit, Logsdail, Andrew and Deka, Ramesh Chandra
2019.
Hydride pinning pathway in the hydrogenation of CO2 into formic acid on dimeric tin dioxide.
ChemPhysChem
10.1002/cphc.201801194
Item availability restricted. |
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Nastase, Stefan Adrian, O'Malley, A. J., Catlow, Charles . R. A. and Logsdail, Andrew J.
2019.
Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5.
Physical Chemistry Chemical Physics
10.1039/C8CP06736H
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| Lu, You, Farrow, Matthew R., Fayon, Pierre, Logsdail, Andrew, Sokol, Alexey A., Catlow, C Richard A, Sherwood, Paul and Keal, Thomas W 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15 (2) , pp. 1317-1328. 10.1021/acs.jctc.8b01036 |
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| Logsdail, Andrew J., Downing, Christopher A., Keal, Thomas W, Sherwood, Paul, Sokol, Alexey A. and Catlow, Charles Richard A. 2018. Hybrid-DFT modelling of lattice and surface vacancies in MnO. Journal of Physical Chemistry C 10.1021/acs.jpcc.8b07846 |
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Arrigo, Rosa, Logsdail, Andrew J. 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
Item availability restricted. |
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| Buckeridge, J., Catlow, Charles Richard A., Farrow, M. R., Logsdail, Andrew J., Scanlon, D. O., Keal, T. W., Sherwood, P., Woodley, S. M., Sokol, A. A. and Walsh, A. 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2 (5) , 054604. 10.1103/PhysRevMaterials.2.054604 |
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| Logsdail, Andrew J., 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., Downing, Christopher A., Catlow, C. Richard A. and Sokol, Alexey A. 2017. Magnetic coupling constants for MnO as calculated using hybrid density functional theory. Chemical Physics Letters 690 , pp. 47-53. 10.1016/j.cplett.2017.10.027 |
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| Gould, Anna L., Rossi, Kevin, Catlow, Charles Richard, Baletto, Francesca and Logsdail, Andrew 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. The Journal of Physical Chemistry Letters 7 , pp. 4414-4419. 10.1021/acs.jpclett.6b02181 |
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| Logsdail, Andrew, Downing, Christopher A., Keal, Thomas W., Sherwood, Paul, Sokol, Alexey A. and Catlow, Charles Richard 2016. Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces. Physical Chemistry Chemical Physics 18 (41) , pp. 28648-28660. 10.1039/C6CP04622C |
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| O'Malley, Alexander, Logsdail, Andrew, Sokol, A. A. and Catlow, Charles Richard 2016. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188 , pp. 235-255. 10.1039/C6FD00010J |
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| Logsdail, Andrew, Mora-Fonz, David, Scanlon, David O. and Catlow, Charles Richard 2015. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science 642 , pp. 58-65. 10.1016/j.susc.2015.06.012 |
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| Gould, Anna L, Logsdail, Andrew and Catlow, Charles Richard 2015. Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters. Journal of Physical Chemistry C 119 (41) , pp. 23685-23697. 10.1021/acs.jpcc.5b03577 |
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| Gould, Anna L., Kadkhodazadeh, Shima, Wagner, Jakob B., Catlow, Charles Richard, Logsdail, Andrew and Di Vece, Marcel 2015. Understanding the thermal stability of silver nanoparticles embedded in a-Si. Journal of Physical Chemistry C 119 (41) , pp. 23767-23773. 10.1021/acs.jpcc.5b07324 |
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| Buckeridge, John, Butler, Keith T., Catlow, Charles Richard, Logsdail, Andrew, Scanlon, David O., Shevlin, S. A., Woodley, S. M., Sokol, A. M. and Walsh, A. 2015. Polymorph engineering of TiO2: Demonstrating how absolute reference potentials are determined by local coordination. Chemistry of Materials 27 (11) , pp. 3844-3851. 10.1021/acs.chemmater.5b00230 |
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| Rogers, Scott M., Catlow, Charles Richard, Chan-Thaw, Carine E., Gianolio, Diego, Gibson, Emma K., Gould, Anna L., Jian, Nan, Logsdail, Andrew, Palmer, Richard E., Prati, Laura, Dimitratos, Nikolaos, Villa, Alberto and Wells, Peter P. 2015. Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol. ACS Catalysis 5 (7) , pp. 4377-4384. 10.1021/acscatal.5b00754 |
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| Mora-Fonz, David, Buckeridge, John, Logsdail, Andrew, Scanlon, David O., Sokol, Alexey A., Woodley, Scott and Catlow, Charles Richard 2015. Morphological features and band bending at nonpolar surfaces of ZnO. Journal of Physical Chemistry C 119 (21) , pp. 11598-11611. 10.1021/acs.jpcc.5b01331 |
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| Sokol, A. A., Farrow, M. R., Buckeridge, Joanna, Logsdail, Andrew, Catlow, Charles, Scanlon, O. and Woodley, S. M. 2014. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39) , pp. 21098-21105. 10.1039/C4CP01900H |
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| Logsdail, Andrew, Scanlon, David O. and Catlow, Charles Richard 2014. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. Physical Review B: Condensed Matter and Materials Physics 90 (15) , 155106. 10.1103/PhysRevB.90.155106 |
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| Berger, Daniel, Logsdail, Andrew, Oberhofer, Harald and Catlow, Charles 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141 (2) , 024105. 10.1063/1.4885816 |
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| Farrow, Matthew, Buckeridge, John, Catlow, Charles Richard, Logsdail, Andrew, Scanlon, David, Sokol, Alexey and Woodley, Scott 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2 (2) , pp. 248-263. 10.3390/inorganics2020248 |
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| Catlow, Charles Richard, Gould, A.L., Heard, C.J. and Logsdail, Andrew 2014. Segregation effects on the properties of (AuAg)147. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39) , pp. 21049-21061. 10.1039/C4CP00753K |
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| Su, Ren, Tiruvalam, Ramchandra, Logsdail, Andrew, He, Qian, Downing, Christopher A., Jensen, Mikkel T., Dimitratos, Nikolaos, Kesavan, Lokesh, Wells, Peter P., Bechstein, Ralf, Jensen, Henrik H., Wendt, Stefan, Catlow, Charles Richard, Kiely, Christopher John, Hutchings, Graham John and Besenbacher, Flemming 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS NANO 8 (4) , pp. 3490-3497. 10.1021/nn500963m |
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| Logsdail, Andrew, 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 |
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| Fennell, John, He, Dongsheng, Tanyi, Anicetus Muche, Logsdail, Andrew, 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 |
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| Logsdail, Andrew, 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 |
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| Logsdail, Andrew 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 |
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| Logsdail, Andrew 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 |
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| Chantry, Ruth L., Siriwatcharapiboon, Wilai, Horswell, Sarah L., Logsdail, Andrew, 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 |
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| Logsdail, Andrew, 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 |
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| Heiles, Sven, Logsdail, Andrew, 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 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 |
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| Logsdail, Andrew, 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 |
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| Logsdail, Andrew, 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 |
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