| Ab initio study of layered double hydroxides containing iron and its potential use as fertilizer PIR Moraes, SR Tavares, VS Vaiss, AA Leitão The Journal of Physical Chemistry C 120 (18), 9965-9974, 2016 | 33 | 2016 |
| Investigation on sustainable phosphate release in agriculture: Structural and thermodynamic study of stability, dehydration and anionic exchange of Mg-Al-HPO4 layered double … PIR Moraes, SR Tavares, VS Vaiss, AA Leitão Applied Clay Science 162, 428-434, 2018 | 24 | 2018 |
| DFT Study of Layered Double Hydroxides with Cation Exchange Capacity: (A+(H2O)6)[M62+Al3(OH)18(SO4)2]·6H2O (M2+ = Mg, Zn and A+ = Na, K) PIR Moraes, F Wypych, AA Leitão The Journal of Physical Chemistry C 123 (15), 9838-9845, 2019 | 19 | 2019 |
| Computational exploration of the anion exchange on the basal surface of layered double hydroxides by molecular dynamics SR Tavares, JFS Haddad, PIR Moraes, AA Leitão Applied Surface Science 513, 145743, 2020 | 17 | 2020 |
| Novel 2D materials from exfoliation of layered hydroxide salts: A theoretical study SR Tavares, PIR Moraes, RB Capaz, AA Leitao Applied Surface Science 483, 762-771, 2019 | 15 | 2019 |
| DFT calculations for structural prediction and applications of intercalated lamellar compounds SR Tavares, VS Vaiss, FPN Antunes, CG Fonseca, IM Nangoi, ... Dalton Transactions 47 (9), 2852-2866, 2018 | 13 | 2018 |
| DFT simulations of dissociative chemisorption of sulfur-, nitrogen-and oxygen-containing molecules on mixed oxides with Mg, Al and Zn CG Fonseca, BNN Silva, JFS Haddad, LL Lima, PIR Moraes, VS Vaiss, ... Applied Surface Science 484, 524-533, 2019 | 9 | 2019 |
| Structural investigation of three distinct amorphous forms of Ar hydrate PHBB Carvalho, PIR Moraes, AA Leitão, O Andersson, CA Tulk, ... RSC advances 11 (49), 30744-30754, 2021 | 8 | 2021 |
| DFT and force-field based MD simulations of formamide intercalation in LDH and its exfoliated form SR Tavares, PIR Moraes, AA Leitão Applied Surface Science 552, 149450, 2021 | 7 | 2021 |
| Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO2(111) Surface PIR Moraes, AFB Bittencourt, KF Andriani, JLF Da Silva The Journal of Physical Chemistry C 127 (33), 16357-16366, 2023 | 1 | 2023 |
| Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites IC Ribeiro, PIR Moraes, AFB Bittencourt, JLF Da Silva The Journal of Physical Chemistry C 127 (28), 13667-13677, 2023 | 1 | 2023 |
| Vibrational properties of with large spin-phonon coupling R Lavén, PIR Moraes, M Sannemo Targama, M Karlsson, AA Leitão, ... Physical Review Materials 6 (2), 024409, 2022 | 1 | 2022 |
| In silico investigation of herbicide release from intercalated layered double hydroxides SR Tavares, PIR Moraes, AA Leitão Applied Clay Science 254, 107377, 2024 | | 2024 |
| Understanding Layered Double Hydroxide Properties and Simulating Applications by Density Functional Theory Calculations SR Tavares, PIR Moraes, IM Nangoi, VS Vaiss, AA Leitão, DG Costa Progress In Layered Double Hydroxides: From Synthesis To New Applications 8, 1, 2022 | | 2022 |
