P. I. R. Moraes

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)

F. Wypych, A. A. Leitão, P. I. R. Moraes, 2019, The Journal of Physical Chemistry C.

Investigation on sustainable phosphate release in agriculture: Structural and thermodynamic study of stability, dehydration and anionic exchange of Mg-Al-HPO4 layered double hydroxide by DFT calculations

S. R. Tavares, A. A. Leitão, Viviane S. Vaiss, 2018, Applied Clay Science.

Novel 2D materials from exfoliation of layered hydroxide salts: A theoretical study

R. Capaz, S. R. Tavares, A. A. Leitão, 2019, Applied Surface Science.

DFT calculations for structural prediction and applications of intercalated lamellar compounds.

S. R. Tavares, A. A. Leitão, L. L. Lima, 2018, Dalton transactions.

DFT and force-field based MD simulations of formamide intercalation in LDH and its exfoliated form

S. R. Tavares, A. A. Leitão, P. I. R. Moraes, 2021 .

Ab Initio Study of Layered Double Hydroxides Containing Iron and Its Potential Use as Fertilizer

S. R. Tavares, A. A. Leitão, Viviane S. Vaiss, 2016 .

Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites

J. L. D. Da Silva, P. I. R. Moraes, Albert F. B. Bittencourt, 2023, The Journal of Physical Chemistry C.

Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO2(111) Surface

Karla F. Andriani, J. L. D. Da Silva, P. I. R. Moraes, 2023, The Journal of Physical Chemistry C.

Structural investigation of three distinct amorphous forms of Ar hydrate

A. Lyubartsev, U. Häussermann, O. Andersson, 2021, RSC advances.