Pyrite Oxidation Mechanism by Oxygen in Aqueous Medium von Dos Santos, Egon Campos, de Mendonça Silva, Juliana Cecília, Duarte, Hélio Anderson

Volltext

Stability, Structural, and Electronic Properties of Hausmannite (Mn3O4) Surfaces and Their Interaction with Water von Garcês Gonçalves, Paulo Roberto, De Abreu, Heitor Avelino, Duarte, Hélio Anderson

Volltext

Surface Energies, Al-Substitution Effects, and Water Adsorption on Ferrihydrite: Insights from Density Functional Theory Calculations von Guimarães, Walber Gonçalves, de Lima, Guilherme Ferreira, Duarte, Hélio Anderson

Volltext

Reconstruction of the Chalcopyrite SurfacesA DFT Study von de Oliveira, Cláudio, de Lima, Guilherme Ferreira, de Abreu, Heitor Avelino, Duarte, Hélio Anderson

Volltext

Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics von Morales-García, Ángel, He, Junjie, Soares, Antonio Lenito, Duarte, Hélio Anderson

Volltext

Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) - a combined DFT/experimental study von Gonçalves, Jr, Paulo Roberto Garcês, De Abreu, Heitor Avelino, Montoro, Luciano Andrey, Silva, Gabriela Cordeiro, de Mello Ferreira, Angela, Duarte, Hélio Anderson

Volltext

X‑ray Absorption Near-Edge Spectroscopy Calculations on Pristine and Modified Chalcopyrite Surfaces von de Lima, Guilherme Ferreira, Duarte, Hélio Anderson, Pettersson, Lars G. M

Volltext

Accurate SCC-DFTB Parametrization for Bulk Water von Lourenço, Maicon Pierre, dos Santos, Egon Campos, Pettersson, Lars G. M, Duarte, Hélio Anderson

Volltext

Water Adsorption on the Reconstructed (001) Chalcopyrite Surfaces von de Lima, Guilherme Ferreira, de Oliveira, Cláudio, de Abreu, Heitor Avelino, Duarte, Hélio Anderson

Volltext

Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation von de Lima, Guilherme Ferreira, Pliego, Josefredo R., Duarte, Hélio Anderson

Volltext

Dynamical Discrete/Continuum Linear Response Shells Theory of Solvation: Convergence Test for NH4 + and OH− Ions in Water Solution Using DFT and DFTB Methods von de Lima, Guilherme Ferreira, Duarte, Hélio Anderson, Pliego, Josefredo R

Volltext

Comparative DFT study of the oxy(hydr)oxides of iron and aluminum – structural, electronic and surface properties von Guimarães, Walber Gonçalves, de Lima, Guilherme Ferreira, Duarte, Hélio Anderson

Volltext

Probing the Local Environment of Al-Substitution into Ferrihydrite Using DFT + U Calculations von Guimarães, Walber Gonçalves, Ferreira de Lima, Guilherme, Duarte, Hélio Anderson

Volltext

Exploring the effect of isomorphically Al-substituted on the thermodynamical and structural properties of hematite and goethite – A DFT investigation von Guimarães, Walber Gonçalves, de Lima, Guilherme Ferreira, Duarte, Hélio Anderson

Volltext

The effect of the heteroatom (X=P, As, Si and Ge) on the geometrical and electronic properties of α-Keggin polyoxometalates (M=Mo, W and Nb) – A DFT investigation von Steffler, Fernando, De Lima, Guilherme Ferreira, Duarte, Hélio Anderson

Volltext

Chemical Speciation of Metal Complexes from Chemical Shift Calculations: The Interaction of 2‑Amino‑N‑hydroxypropanamide with V(V) in Aqueous Solution von Duarte, Hélio Anderson, Vankova, Nina, Ferreira, Isabella Pires, Paniago, Eucler B, Heine, Thomas

Volltext

Disulphide and metal sulphide formation on the reconstructed (0 0 1) surface of chalcopyrite: A DFT study von de Oliveira, Cláudio, Duarte, Hélio Anderson

Volltext

Recovery of rare earth elements from sulfate-rich acid mine water: Looking through the keyhole the exchange reaction for cationic resin von Silva, Gabriela Cordeiro, Bertoli, Alexandre Carvalho, Duarte, Hélio Anderson, Ladeira, Ana Cláudia Queiroz

Volltext

A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite von Bazan, Selma Fabiana, Duarte, Hélio Anderson, de Lima, Guilherme Ferreira

Volltext

Structural and Thermodynamic Analysis of the First Mononuclear Aqueous Aluminum Citrate Complex Using DFT Calculations von de Noronha, Antonio Luiz Oliveira, Guimarães, Luciana, Duarte, Hélio Anderson

Volltext