Structural, Electronic, and Thermodynamic Properties of the T and B Phases of Niobia: First-Principle Calculations von Pinto, Mirele B, Soares, Antonio Lenito, Mella Orellana, Andy, Duarte, Hélio A, De Abreu, Heitor A

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H2 Adsorption in Metal-Organic Frameworks: Dispersion or Electrostatic Interactions? von Kuc, Agnieszka, Heine, Thomas, Seifert, Gotthard, Duarte, Hélio A.

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First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS) von Morales-García, A, Soares, Antonio Lenito, Dos Santos, Egon C, de Abreu, Heitor A, Duarte, Hélio A

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Structural, Electronic, and Mechanical Properties of Single-Walled Halloysite Nanotube Models von Guimarães, Luciana, Enyashin, Andrey N, Seifert, Gotthard, Duarte, Hélio A

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Self-assembled Monolayers of Alkylphosphonic Acids on Aluminum Oxide Surfaces - A Theoretical Study von Luschtinetz, Regina, Oliveira, Augusto F., Duarte, Hélio A., Seifert, Gotthard

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Monte Carlo Simulation of Cisplatin Molecule in Aqueous Solution von Lopes, Juliana Fedoce, de A. Menezes, Victor Ströele, Duarte, Hélio A, Rocha, Willian R, De Almeida, Wagner B, Dos Santos, Hélio F

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Structure and Dynamics of β-Cyclodextrin in Aqueous Solution at the Density-Functional Tight Binding Level von Heine, Thomas, Dos Santos, Hélio F, Patchkovskii, Serguei, Duarte, Hélio A

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Growing Mechanism of Polysulfides and Elemental Sulfur Formation: Implications to Hindered Chalcopyrite Dissolution von Gomes, Beatriz Lobo Filgueiras de Miranda, Bertoli, Alexandre C, Duarte, Hélio A

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Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO2 Reduction von Liu, Chang, Lourenço, Maicon P, Hedström, Svante, Cavalca, Filippo, Diaz-Morales, Oscar, Duarte, Hélio A, Nilsson, Anders, Pettersson, Lars G. M

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Stability, Structure, and Electronic Properties of the Pyrite/Arsenopyrite Solid–Solid Interface–A DFT Study von Dos Santos, Egon C, Lourenço, Maicon P, Pettersson, Lars G. M, Duarte, Hélio A

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DFT Study of Hydrogen-Assisted Dissociation of CO by HCO, COH, and HCOH Formation on Fe(100) von Amaya-Roncancio, Sebastián, Linares, Daniel H, Duarte, Hélio A, Sapag, Karim

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Unveiling the Structural and Electronic Properties of the B‑Nb2O5 Surfaces and Their Interaction with H2O and H2O2 von Pinto, Mirele B, Soares, Antonio Lenito, Quintão, Matheus Campos, Duarte, Hélio A, De Abreu, Heitor A

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Imogolite Nanotubes: Stability, Electronic, and Mechanical Properties von Guimarães, Luciana, Enyashin, Andrey N, Frenzel, Johannes, Heine, Thomas, Duarte, Hélio A, Seifert, Gotthard

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Experimental and computational studies of crystal violet removal from aqueous solution using sulfonated graphene oxide von Oluwasina, Olayinka Oluwaseun, Adelodun, Adedeji Adebukola, Oluwasina, Olugbenga Oludayo, Duarte, Helio A., Olusegun, Sunday Joseph

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Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models von Lourenço, Maicon P, de Oliveira, Claudio, Oliveira, Augusto F, Guimarães, Luciana, Duarte, Hélio A

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Mechanism of Alcohol–Water Separation in Metal–Organic Frameworks von de Lima, Guilherme F, Mavrandonakis, Andreas, de Abreu, Heitor A, Duarte, Hélio A, Heine, Thomas

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Oxidation Mechanism of Arsenopyrite in the Presence of Water von Silva, Juliana C. M, dos Santos, Egon C, Heine, Thomas, De Abreu, Heitor A, Duarte, Hélio A

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Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study von Silva, Juliana C. M., De Abreu, Heitor A., Duarte, Hélio A.

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Adsorption of water, sulfates and chloride on arsenopyrite surface von Silva, Juliana C.M., dos Santos, Egon C., de Oliveira, Aline, Heine, Thomas, De Abreu, Heitor A., Duarte, Hélio A.

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Insights into rare earth element speciation: unraveling sulfate and hydrolysis complexes through DFT calculations von Bertoli, Alexandre C., Novaes, Pedro A. A., Costa, Luciano T., De Almeida, Wagner B., Duarte, Hélio A.

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