| A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄ D Santos-Carballal, A Roldan, R Grau-Crespo, NH de Leeuw Physical Chemistry Chemical Physics 16 (39), 21082-21097, 2014 | 216 | 2014 |
| First-principles study of the inversion thermodynamics and electronic structure of FeM₂X₄ (thio)spinels (M= Cr, Mn, Co, Ni; X= O, S) D Santos-Carballal, A Roldan, R Grau-Crespo, NH de Leeuw Physical Review B 91 (19), 195106, 2015 | 112 | 2015 |
| 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), 204712, 2013 | 91* | 2013 |
| Tuning ZnO Sensors Reactivity Towards Volatile Organic Compounds via Ag Doping and Nanoparticle Functionalisation V Postica, A Vahl, D Santos-Carballal, T Dankwort, L Kienle, M Hoppe, ... ACS Applied Materials & Interfaces, 10.1021/acsami.9b07275, 2019 | 85 | 2019 |
| TiO₂/Cu₂O/CuO Multi-Nanolayers as Sensors for H₂ and Volatile Organic Compounds: An Experimental and Theoretical Investigation O Lupan, D Santos-Carballal, N Ababii, N Magariu, S Hansen, A Vahl, ... ACS Applied Materials & Interfaces 13 (27), 32363–32380, 2021 | 48 | 2021 |
| Reactivity of CO₂ on the surfaces of magnetite (Fe₃O₄), greigite (Fe₃S₄) and mackinawite (FeS) D Santos-Carballal, A Roldan, NY Dzade, NH de Leeuw Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2018 | 48* | 2018 |
| Tuning doping and surface functionalization of columnar oxide films for volatile organic compounds sensing: experiments and theory V Postica, A Vahl, J Strobel, D Santos-Carballal, O Lupan, ... Journal of Materials Chemistry A, 2018 | 44 | 2018 |
| Insight into Nature of Iron Sulfide Surfaces during the Electrochemical Hydrogen Evolution and CO₂ Reduction Reactions SNA Zakaria, N Hollingsworth, HU Islam, A Roffey, D Santos-Carballal, ... ACS Applied Materials & Interfaces, 2018 | 43 | 2018 |
| Surface functionalization of ZnO: Ag columnar thin films with AgAu and AgPt bimetallic alloy nanoparticles as an efficient pathway for highly sensitive gas discrimination and … A Vahl, O Lupan, D Santos-Carballal, V Postica, S Hansen, H Cavers, ... Journal of Materials Chemistry A 8 (32), 16246-16264, 2020 | 40 | 2020 |
| A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide AE Shields, D Santos-Carballal, NH de Leeuw Journal of Nuclear Materials 473, 99-111, 2016 | 40 | 2016 |
| Interaction of H₂O with the Platinum Pt (001), (011) and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections MJ Ungerer, D Santos-Carballal, A Cadi-Essadek, CGCE van Sittert, ... The Journal of Physical Chemistry C, 2019 | 38 | 2019 |
| Early Oxidation Processes on the Greigite Fe₃S₄(001) Surface by Water: A Density Functional Theory Study D Santos-Carballal, A Roldan, NH de Leeuw The Journal of Physical Chemistry C 120 (16), 8616-8629, 2016 | 36 | 2016 |
| Tailoring the selectivity of ultralow-power heterojunction gas sensors by noble metal nanoparticle functionalization O Lupan, N Ababii, D Santos-Carballal, MI Terasa, N Magariu, D Zappa, ... Nano Energy, 2021 | 34 | 2021 |
| A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications B Farkaš, D Santos-Carballal, A Cadi-Essadek, NH de Leeuw Materialia 7, 100381, 2019 | 33 | 2019 |
| Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn₂O₄ spinel D Santos-Carballal, PE Ngoepe, NH de Leeuw Physical Review B 97 (8-15), 085126, 2018 | 29 | 2018 |
| A NIR-II-emitting gold nanocluster-based drug delivery system for smartphone-triggered photodynamic theranostics with rapid body clearance Y Kong, D Santos-Carballal, D Martin, NN Sergeeva, W Wang, G Liu, ... Materials Today 51, 96-107, 2021 | 27 | 2021 |
| The role of surface oxidation and Fe-Ni synergy in Fe-Ni-S catalysts for CO₂ hydrogenation C Mitchell, D Santos-Carballal, AM Beale, W Jones, DJ Morgan, M Sankar, ... Faraday Discussions, 2021 | 22 | 2021 |
| Competitive adsorption geometries for the arsenate As (V) and phosphate P (V) oxyanions on magnetite surfaces: Experiments and theory X Liang, X Lin, G Wei, L Ma, H He, D Santos-Carballal, J Zhu, R Zhu, ... American Mineralogist 106 (3), 374-388, 2021 | 22 | 2021 |
| CO₂ Interaction with Violarite (FeNi₂S₄) Surfaces: A Dispersion-Corrected DFT Study S Posada-Pérez, D Santos-Carballal, U Terranova, A Roldan, F Illas, ... Physical Chemistry Chemical Physics 20 (31), 20439-20446, 2018 | 22* | 2018 |
| Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li₁₋ ₓMn₂O₄ spinel (0.000 < x < 0.375): a DFT+ U-D3 study B Ramogayana, D Santos-Carballal, PAA Sanchez, M Quesne, ... Physical Chemistry Chemical Physics, 2020 | 21* | 2020 |
NH de LeeuwProfessor of Computational Chemistry, University of Leeds, UK; Utrecht University, The NetherlandsVerified email at leeds.ac.uk
