| Band alignment of rutile and anatase TiO2 DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ... Nature materials 12 (9), 798-801, 2013 | 2693 | 2013 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 184102, 2020 | 821 | 2020 |
| Role of the support in gold-containing nanoparticles as heterogeneous catalysts M Sankar, Q He, RV Engel, MA Sainna, AJ Logsdail, A Roldan, DJ Willock, ... Chemical reviews 120 (8), 3890-3938, 2020 | 492 | 2020 |
| Designer titania-supported Au–Pd nanoparticles for efficient photocatalytic hydrogen production R Su, R Tiruvalam, AJ Logsdail, Q He, CA Downing, MT Jensen, ... ACS nano 8 (4), 3490-3497, 2014 | 341 | 2014 |
| Heterogeneous trimetallic nanoparticles as catalysts JWM Crawley, IE Gow, N Lawes, I Kowalec, L Kabalan, CRA Catlow, ... Chemical Reviews 122 (6), 6795-6849, 2022 | 159 | 2022 |
| Deep vs shallow nature of oxygen vacancies and consequent -type carrier concentrations in transparent conducting oxides J Buckeridge, CRA Catlow, MR Farrow, AJ Logsdail, DO Scanlon, ... Physical Review Materials 2 (5), 054604, 2018 | 159 | 2018 |
| Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination J Buckeridge, KT Butler, CRA Catlow, AJ Logsdail, DO Scanlon, ... Chemistry of Materials 27 (11), 3844-3851, 2015 | 158 | 2015 |
| Dopant-induced 2D–3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au–Ag nanoalloys S Heiles, AJ Logsdail, R Schäfer, RL Johnston Nanoscale 4 (4), 1109-1115, 2012 | 128 | 2012 |
| Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment Y Lu, MR Farrow, P Fayon, AJ Logsdail, AA Sokol, CRA Catlow, ... Journal of chemical theory and computation 15 (2), 1317-1328, 2018 | 120 | 2018 |
| A selective blocking method to control the overgrowth of Pt on Au nanorods J Fennell, D He, AM Tanyi, AJ Logsdail, RL Johnston, ZY Li, SL Horswell Journal of the American Chemical Society 135 (17), 6554-6561, 2013 | 87 | 2013 |
| Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework D Berger, AJ Logsdail, H Oberhofer, MR Farrow, CRA Catlow, ... The Journal of chemical physics 141 (2), 2014 | 68 | 2014 |
| The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol M Bowker, N Lawes, I Gow, J Hayward, JR Esquius, N Richards, LR Smith, ... ACS catalysis 12 (9), 5371-5379, 2022 | 67 | 2022 |
| Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol SM Rogers, CRA Catlow, CE Chan-Thaw, D Gianolio, EK Gibson, ... Acs Catalysis 5 (7), 4377-4384, 2015 | 62 | 2015 |
| Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations SAF Nastase, P Cnudde, L Vanduyfhuys, K De Wispelaere, ... ACS catalysis 10 (15), 8904-8915, 2020 | 54 | 2020 |
| Multiscale QM/MM modelling of catalytic systems with ChemShell Y Lu, K Sen, C Yong, DSD Gunn, JA Purton, J Guan, A Desmoutier, ... Physical Chemistry Chemical Physics 25 (33), 21816-21835, 2023 | 51 | 2023 |
| Structures and Stabilities of PlatinumGold Nanoclusters A Logsdail, LO Paz-Borbon, RL Johnston Journal of Computational and Theoretical Nanoscience 6 (4), 857-866, 2009 | 51 | 2009 |
| 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 … CJH Smalley, HE Hoskyns, CE Hughes, DN Johnstone, T Willhammar, ... Chemical Science 13 (18), 5277-5288, 2022 | 48 | 2022 |
| Segregation effects on the properties of (AuAg) 147 AL Gould, CJ Heard, AJ Logsdail, CRA Catlow Physical Chemistry Chemical Physics 16 (39), 21049-21061, 2014 | 46 | 2014 |
| Morphological features and band bending at nonpolar surfaces of ZnO D Mora-Fonz, J Buckeridge, AJ Logsdail, DO Scanlon, AA Sokol, ... The Journal of Physical Chemistry C 119 (21), 11598-11611, 2015 | 45 | 2015 |
| Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides AJ Logsdail, DO Scanlon, CRA Catlow, AA Sokol Physical Review B 90 (15), 2014 | 45 | 2014 |
C. Richard A. Catlowprofessor of ChemistryVerified email at ucl.ac.uk
