| Direct comparison between two γ‐alumina structural models by DFT calculations AR Ferreira, MJF Martins, E Konstantinova, RB Capaz, WF Souza, ... Journal of Solid State Chemistry 184 (5), 1105-1111, 2011 | 82 | 2011 |
| Ab initio Al NMR chemical shifts and quadrupolar parameters for AlO phases and their precursors AR Ferreira, E Küçükbenli, AA Leitao, S de Gironcoli Physical Review B 84 (23), 235119, 2011 | 68 | 2011 |
| Theoretical Study of the Reaction between HF Molecules and Hydroxyl Layers of Mg(OH)2 VS Vaiss, RA Berg, AR Ferreira, I Borges Jr, AA Leitão The Journal of Physical Chemistry A 113 (23), 6494-6499, 2009 | 45 | 2009 |
| Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations AR Ferreira, E Küçükbenli, S De Gironcoli, WF Souza, SSX Chiaro, ... Chemical Physics 423, 62-72, 2013 | 41 | 2013 |
| Thermally activated surface oxygen defects at the perimeter of Au/TiO 2: a DFT+ U study MA Saqlain, A Hussain, M Siddiq, AR Ferreira, AA Leitão Physical Chemistry Chemical Physics 17 (38), 25403-25410, 2015 | 31 | 2015 |
| Interactions between 1‐butyl‐3‐methylimidazolium tetrafluoroborate ionic liquid and γ‐Al2O3 (100) surface calculated by density functional theory MJF Martins, AR Ferreira, E Konstantinova, HA de Abreu, WF Souza, ... International Journal of Quantum Chemistry 112 (19), 3234-3239, 2012 | 15 | 2012 |
| Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases AR Ferreira, K Reuter, C Scheurer The Journal of Physical Chemistry C 120 (44), 25530-25540, 2016 | 11 | 2016 |
| DFT simulations of 7 Li solid state NMR spectral parameters and Li+ ion migration barriers in Li 2 ZrO 3 AR Ferreira, K Reuter, C Scheurer RSC Advances 6 (47), 41015-41024, 2016 | 10 | 2016 |
| 17O MAS NMR and first principles calculations of ZrO2 polymorphs HRX Pimentel, DLM Aguiar, RAS San Gil, EF Souza, AR Ferreira, ... Chemical Physics Letters 555, 96-100, 2013 | 10 | 2013 |
| Chemical bonding in metallic glasses from machine learning and crystal orbital Hamilton population AR Ferreira Physical Review Materials 4 (11), 113603, 2020 | 9 | 2020 |
| DFT-GIPAW 27Al NMR Simulations for Intermetallics: Accuracy Issues and Magnetic Screening Mechanisms AR Ferreira The Journal of Physical Chemistry C 123 (14), 9371-9381, 2019 | 6 | 2019 |
| On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR AR Ferreira, JP Rino Scientific Reports 7 (1), 9305, 2017 | 2 | 2017 |
| DFT-GIPAW simulations of 27Al NMR spectral parameters in metallic alloys A Ferreira, J Rino APS March Meeting Abstracts 2018, X31. 010, 2018 | | 2018 |
| DFT simulations of ⁷Li solid state NMR spectral parameters and Li⁺ ion migration barriers in Li₂ZrO₃ AR Ferreira, K Reuter, C Scheurer RSC advances 6 (47), 2016 | | 2016 |
| Theoretical proposition for TiO {sub 2}-ZrO {sub 2} mixed oxide structure AR Ferreira, R Diniz, AA Leitao, AB Rocha, RB Capaz | | 2006 |
| First Principles Simulations of 27Al Solid State NMR Isotropic Shifts in Intermetallic Compounds AR Ferreira | | |
| Theoretical proposition for TiO2-ZrO2 mixed oxide structure AR Ferreira, R Diniz, AA Leitao, AB Rocha, RB Capaz | | |
Alexandre Amaral LeitãoDepartamento de Química da UFJFVerified email at ufjf.edu.br
