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Andrew J. Logsdail
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Band alignment of rutile and anatase TiO2
DO Scanlon, CW Dunnill, J Buckeridge, SA Shevlin, AJ Logsdail, ...
Nature materials 12 (9), 798-801, 2013
20382013
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
2732014
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
2672020
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2182020
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
1512020
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
1152012
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
1142015
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
782018
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
772013
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), 024105, 2014
532014
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
502015
Structures and Stabilities of PlatinumGold Nanoclusters
A Logsdail, LO Paz-Borbon, RL Johnston
Journal of Computational and Theoretical Nanoscience 6 (4), 857-866, 2009
462009
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), 155106, 2014
342014
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
342014
Predicting the optical properties of core–shell and Janus segregated Au–M nanoparticles (M= Ag, Pd)
AJ Logsdail, RL Johnston
The Journal of Physical Chemistry C 116 (44), 23616-23628, 2012
342012
Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au–Ag bimetallic nanoclusters
AL Gould, AJ Logsdail, CRA Catlow
The Journal of Physical Chemistry C 119 (41), 23685-23697, 2015
332015
Overgrowth of Rhodium on Gold Nanorods
RL Chantry, W Siriwatcharapiboon, SL Horswell, AJ Logsdail, ...
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces 116 (18 …, 2012
322012
Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts
AJ O'malley, AJ Logsdail, AA Sokol, CRA Catlow
Faraday Discussions 188, 235-255, 2016
282016
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
272018
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
272015
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Articles 1–20