| 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 | 83 | 2014 |
| 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 | 60 | 2014 |
| Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet NY Dzade, KO Obodo, SK Adjokatse, AC Ashu, E Amankwah, CD Atiso, ... Journal of Physics: Condensed Matter 22 (37), 375502, 2010 | 59 | 2010 |
| Adsorption of methylamine on mackinawite (FeS) surfaces: A density functional theory study NY Dzade, A Roldan, NH De Leeuw The Journal of chemical physics 139 (12), 124708, 2013 | 39 | 2013 |
| Enhanced Photoresponse of FeS2 Films: The Role of Marcasite–Pyrite Phase Junctions L Wu, NY Dzade, L Gao, DO Scanlon, Z Öztürk, N Hollingsworth, ... Advanced Materials 28 (43), 9602-9607, 2016 | 36 | 2016 |
| Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study NY Dzade, A Roldan, NH de Leeuw The Journal of chemical physics 143 (9), 094703, 2015 | 31 | 2015 |
| The surface chemistry of NO x on mackinawite (FeS) surfaces: a DFT-D2 study NY Dzade, A Roldan, NH de Leeuw Physical Chemistry Chemical Physics 16 (29), 15444-15456, 2014 | 25 | 2014 |
| Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study NY Dzade, A Roldan, NH De Leeuw Environmental science & technology 51 (6), 3461-3470, 2017 | 20 | 2017 |
| Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study NY Dzade, A Roldan, NH de Leeuw Physical Chemistry Chemical Physics 18 (47), 32007-32020, 2016 | 17 | 2016 |
| DFT-D2 study of the adsorption and dissociation of water on clean and oxygen-covered {001} and {011} surfaces of mackinawite (FeS) NY Dzade, A Roldan, NH de Leeuw The Journal of Physical Chemistry C 120 (38), 21441-21450, 2016 | 15 | 2016 |
| A DFT+ U investigation of hydrogen adsorption on the LaFeO 3 (010) surface IW Boateng, R Tia, E Adei, NY Dzade, CRA Catlow, NH De Leeuw Physical Chemistry Chemical Physics 19 (10), 7399-7409, 2017 | 14 | 2017 |
| DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS) NY Dzade, A Roldan, NH de Leeuw The Journal of Chemical Physics 144 (17), 174704, 2016 | 14 | 2016 |
| Enhancing the electrocatalytic activity of 2H-WS 2 for hydrogen evolution via defect engineering L Wu, AJF van Hoof, NY Dzade, L Gao, MI Richard, H Friedrich, ... Physical Chemistry Chemical Physics 21 (11), 6071-6079, 2019 | 13 | 2019 |
| Oxidation behaviour of U 3 Si 2: an experimental and first principles investigation E Jossou, U Eduok, NY Dzade, B Szpunar, JA Szpunar Physical Chemistry Chemical Physics 20 (7), 4708-4720, 2018 | 11 | 2018 |
| The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction L Wu, A Longo, NY Dzade, A Sharma, MMRM Hendrix, AA Bol, ... ChemSusChem 12 (19), 4383-4389, 2019 | 10 | 2019 |
| Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption L Wu, NY Dzade, M Yu, B Mezari, AJF van Hoof, H Friedrich, ... ACS energy letters 4 (7), 1733-1740, 2019 | 9 | 2019 |
| 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 | 9 | 2018 |
| Periodic DFT+ U investigation of the bulk and surface properties of marcasite (FeS 2) NY Dzade, NH de Leeuw Physical Chemistry Chemical Physics 19 (40), 27478-27488, 2017 | 9 | 2017 |
| A density functional theory study of arsenic immobilization by the Al (III)-modified zeolite clinoptilolite JB Awuah, NY Dzade, R Tia, E Adei, B Kwakye-Awuah, CRA Catlow, ... Physical Chemistry Chemical Physics 18 (16), 11297-11305, 2016 | 7 | 2016 |
| Density functional theory characterization of the structures of H 3 AsO 3 and H 3 AsO 4 adsorption complexes on ferrihydrite NY Dzade, NH de Leeuw Environmental Science: Processes & Impacts 20 (6), 977-987, 2018 | 6 | 2018 |
