Alexandre A. Leitão

Ab initio27Al NMR chemical shifts and quadrupolar parameters for Al2O3phases and their precursors

The Gauge-Including Projector Augmented Wave (GIPAW) method, within the Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) framework, is applied to compute solid state NMR parameters for

Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl− and CO32− Counteranions

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Theoretical study of the reaction between HF molecules and hydroxyl layers of Mg(OH)2.

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Synergy between Pd and Au in a Pd–Au(100) bimetallic surface for the water gas shift reaction: a DFT study

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Solid-state experimental and theoretical investigation of the ammonium salt of croconate violet, a pseudo-oxocarbon ion.

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Solid-state mechanochemical activation of clay minerals and soluble phosphate mixtures to obtain slow-release fertilizers

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DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu–Au Bimetallic Surfaces

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Ab initio studies of pristine and oxidized Cu3Au(100) and (111) surfaces

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Adsorption of oxygen and CO oxidation on Au/anatase(001) catalysts. A DFT+U study

aluminium oxide phases and their gibbsite and boehmite precursors. The results for well-established crystalline phases compare very well with available experimental data and provide confidence in the accuracy of the method. For

Comparação estrutural entre amostras de materiais tipo hidrotalcita obtidas a partir de diferentes rotas de síntese

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