| 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 | 371 | 2020 |
| Bio-inspired CO 2 conversion by iron sulfide catalysts under sustainable conditions NH áde Leeuw Chemical communications 51 (35), 7501-7504, 2015 | 241 | 2015 |
| A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe 3 O 4 D Santos-Carballal, A Roldan, R Grau-Crespo, NH de Leeuw Physical Chemistry Chemical Physics 16 (39), 21082-21097, 2014 | 227 | 2014 |
| CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study AK Mishra, A Roldan, NH de Leeuw The Journal of Physical Chemistry C 120 (4), 2198-2214, 2016 | 220 | 2016 |
| Product tunable behavior of carbon nanotubes-supported Ni–Fe catalysts for guaiacol hydrodeoxygenation H Fang, J Zheng, X Luo, J Du, A Roldan, S Leoni, Y Yuan Applied Catalysis A: General 529, 20-31, 2017 | 185 | 2017 |
| A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces NY Dzade, A Roldan, NH De Leeuw Minerals 4 (1), 89-115, 2014 | 162 | 2014 |
| Low‐Valence Znδ+ (0<δ<2) Single‐Atom Material as Highly Efficient Electrocatalyst for CO2 Reduction S Li, S Zhao, X Lu, M Ceccato, XM Hu, A Roldan, J Catalano, M Liu, ... Angewandte Chemie International Edition 60 (42), 22826-22832, 2021 | 140 | 2021 |
| Critical Size for O2 Dissociation by Au Nanoparticles A Roldán, S González, JM Ricart, F Illas ChemPhysChem 10 (2), 348-351, 2009 | 139 | 2009 |
| Multichannel detection and differentiation of explosives with a quantum dot array WJ Peveler, A Roldan, N Hollingsworth, MJ Porter, IP Parkin ACS nano 10 (1), 1139-1146, 2016 | 138 | 2016 |
| First-principles study of the inversion thermodynamics and electronic structure of (thio)spinels (, Mn, Co, Ni; , S) D Santos-Carballal, A Roldan, R Grau-Crespo, NH de Leeuw Physical Review B 91 (19), 195106, 2015 | 119 | 2015 |
| Active nature of primary amines during thermal decomposition of nickel dithiocarbamates to nickel sulfide nanoparticles N Hollingsworth, A Roffey, HU Islam, M Mercy, A Roldan, W Bras, ... Chemistry of Materials 26 (21), 6281-6292, 2014 | 106 | 2014 |
| Bulk and surface properties of metal carbides: implications for catalysis MG Quesne, A Roldan, NH de Leeuw, CRA Catlow Physical Chemistry Chemical Physics 20 (10), 6905-6916, 2018 | 104 | 2018 |
| Electronic and magnetic structure of bulk cobalt: The α, β, and ɛ-phases from density functional theory calculations VA de la Pena O'Shea, IPR Moreira, A Roldan, F Illas Journal of Chemical Physics 133 (2), 024701-024701, 2010 | 104 | 2010 |
| A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4 A Roldan, D Santos-Carballal, NH de Leeuw The Journal of Chemical Physics 138 (20), 2013 | 93 | 2013 |
| Theoretical Confirmation of the Enhanced Facility to Increase Oxygen Vacancy Concentration in TiO2 by Iron Doping A Roldan, M Boronat, A Corma, F Illas The Journal of Physical Chemistry C 114 (14), 6511-6517, 2010 | 88 | 2010 |
| p-Block Indium Single-Atom Catalyst with Low-Coordinated In–N Motif for Enhanced Electrochemical CO2 Reduction S Li, X Lu, S Zhao, M Ceccato, XM Hu, A Roldan, M Liu, K Daasbjerg ACS Catalysis 12 (12), 7386-7395, 2022 | 83 | 2022 |
| Adsorption of hydrazine on the perfect and defective copper (111) surface: a dispersion-corrected DFT study SS Tafreshi, A Roldan, NY Dzade, NH De Leeuw Surface science 622, 1-8, 2014 | 83 | 2014 |
| A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces AK Mishra, A Roldan, NH de Leeuw The Journal of Chemical Physics 145 (4), 2016 | 81 | 2016 |
| Hydrogen generation from additive-free formic acid decomposition under mild conditions by Pd/C: Experimental and DFT studies F Sanchez, D Motta, A Roldan, C Hammond, A Villa, N Dimitratos Topics in catalysis 61, 254-266, 2018 | 78 | 2018 |
| Density functional theory study of the adsorption of hydrazine on the perfect and defective copper (100),(110), and (111) surfaces SS Tafreshi, A Roldan, NH de Leeuw The Journal of Physical Chemistry C 118 (45), 26103-26114, 2014 | 70 | 2014 |
NH de LeeuwProfessor of Computational Chemistry, University of Leeds, UK; Utrecht University, The NetherlandsVerified email at leeds.ac.uk