Search Results - "Galvão, Tiago L. P"

Control of crystallite and particle size in the synthesis of layered double hydroxides: Macromolecular insights and a complementary modeling tool by Galvão, Tiago L.P., Neves, Cristina S., Caetano, Ana P.F., Maia, Frederico, Mata, Diogo, Malheiro, Eliana, Ferreira, Maria J., Bastos, Alexandre C., Salak, Andrei N., Gomes, José R.B., Tedim, João, Ferreira, Mário G.S.

“…[Display omitted] Zinc–aluminum layered double hydroxides with nitrate intercalated (Zn(n)Al–NO3, n=Zn/Al) is an intermediate material for the intercalation of…”
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Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles by Novell Leruth, Gerard, Kuznetsova, Alena, Tedim, João, Gomes, José R B, Galvão, Tiago L P

“…A classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the…”
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DATACORTECH: artificial intelligence platform for the virtual screen of aluminum corrosion inhibitors by Galvão, Tiago L. P., Ferreira, Inês, Maia, Frederico, Gomes, José R. B., Tedim, João

“…The machine learning framework reported herein can greatly accelerate the development of more effective and sustainable corrosion inhibitors for aluminum…”
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CORDATA: an open data management web application to select corrosion inhibitors by Galvão, Tiago L. P., Ferreira, Inês, Kuznetsova, Alena, Novell-Leruth, Gerard, Song, Ci, Feiler, Christian, Lamaka, Sviatlana V., Rocha, Claúdia, Maia, Frederico, Zheludkevich, Mikhail L., Gomes, José R. B., Tedim, João

“…The large amount of corrosion inhibition efficiencies in literature, calls for a more efficient way to organize, access and compare this information. The…”
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Layered double hydroxides for corrosion-related applications—Main developments from 20 years of research at CICECO by Tedim, João, Galvão, Tiago L. P., Yasakau, Kiryl A., Bastos, Alexandre, Gomes, José R. B., Ferreira, Mario G. S.

“…This work describes the main advances carried out in the field of corrosion protection using layered double hydroxides (LDH), both as additive/pigment-based…”
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Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning by Galvão, Tiago L. P, Novell-Leruth, Gerard, Kuznetsova, Alena, Tedim, João, Gomes, José R. B

“…Organic corrosion inhibitors are playing a crucial role to substitute traditional protective technologies, which have acute toxicity problems associated…”
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From 2,4-Dimethoxypyrimidine to 1,3-Dimethyluracil: Isomerization and Hydrogenation Enthalpies and Noncovalent Interactions by Galvão, Tiago L. P, Ribeiro da Silva, Maria D. M. C, Ribeiro da Silva, Manuel A. V

“…An enthalpic value for the N-methyllactam/O-methyllactim isomerization, in the gaseous phase, is reported in this work for the conversion between…”
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Levoglucosan: A Calorimetric, Thermodynamic, Spectroscopic, and Computational Investigation by Rocha, Inês M, Galvão, Tiago L. P, Sapei, Erlin, Ribeiro da Silva, Maria D. M. C, Ribeiro da Silva, Manuel A. V

“…A comprehensive analysis of the thermochemical properties of levoglucosan, using static bomb combustion calorimetry, Knudsen effusion technique, and…”
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Thermodynamic Study of Chlorobenzonitrile Isomers: A Survey on the Polymorphism, Pseudosymmetry, and the Chloro···Cyano Interaction by Rocha, Inês M, Galvão, Tiago L. P, Ribeiro da Silva, Maria D. M. C, Ribeiro da Silva, Manuel A. V

“…The relationships among structural and thermodynamic properties of 2-, 3-, and 4-chlorobenzonitrile were investigated, in the present work, using several…”
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Hexacyanoferrate‐Intercalated Layered Double Hydroxides as Nanoadditives for the Detection of Early‐Stage Corrosion of Steel: The Revival of Prussian blue by Wilhelm, Manon, Quevedo, Marcela C., Sushkova, Alesia, Galvão, Tiago L. P., Bastos, Alexandre, Ferreira, Mário, Tedim, João

“…This work describes the synthesis and characterization of Zn‐Al and Mg‐Al layered double hydroxides (LDHs) intercalated with hexacyanoferrate. X‐ray…”
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How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides by Galvão, Tiago L. P, Neves, Cristina S, Zheludkevich, Mikhail L, Gomes, José R. B, Tedim, João, Ferreira, Mário G. S

“…Conversion films based on layered double hydroxides constitute an important and environmentally friendly technology for the corrosion protection of…”
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Gold nanorods induce early embryonic developmental delay and lethality in zebrafish (Danio rerio) by Mesquita, Bárbara, Lopes, Isabel, Silva, Susana, Bessa, Maria João, Starykevich, Maksim, Carneiro, Jorge, Galvão, Tiago L. P., Ferreira, Mário G. S., Tedim, João, Teixeira, João Paulo, Fraga, Sónia

“…Due to their unique electronic and optical features, gold nanoparticles (AuNP) have received a great deal of attention for application in different fields such…”
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Is Uracil Aromatic? The Enthalpies of Hydrogenation in the Gaseous and Crystalline Phases, and in Aqueous Solution, as Tools to Obtain an Answer by Galvão, Tiago L. P, Rocha, Inês M, Ribeiro da Silva, Maria D. M. C, Ribeiro da Silva, Manuel A. V

“…The enthalpy of hydrogenation of uracil was derived from the experimental enthalpies of formation, in the gaseous phase, of uracil and 5,6-dihydrouracil, in…”
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From 2‑Hydroxypyridine to 4(3H)‑Pyrimidinone: Computational Study on the Control of the Tautomeric Equilibrium by Galvão, Tiago L. P, Rocha, Inês M, Ribeiro da Silva, Maria D. M. C, Ribeiro da Silva, Manuel A. V

“…In this work is investigated why the entrance of a nitrogen atom in the ring of cis-2-hydroxypyridine and 2-pyridinone, resulting in cis-4-hydroxypyrimidine…”
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Improving the functionality and performance of AA2024 corrosion sensing coatings with nanocontainers by Galvão, Tiago L.P., Sousa, Isabel, Wilhelm, Manon, Carneiro, Jorge, Opršal, Jakub, Kukačková, Helena, Špaček, Vladimír, Maia, Frederico, Gomes, José R.B., Tedim, João, Ferreira, Mário G.S.

“…[Display omitted] •Nanocontainer based sensing coating for early AA2024 corrosion detection.•Water based lacquer with phenolphthalein encapsulated silica…”
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Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides by Novell-Leruth, Gerard, Pérez-Sánchez, Germán, Galvão, Tiago L.P., Boiba, Dziyana, Poznyak, Sergey, Carneiro, Jorge, Tedim, João, Gomes, José R.B.

“…The structure and composition of a zinc‑aluminum layered double hydroxide (Zn2Al LDH) with the intercalated 2-mercaptobenzothiazole corrosion inhibitor (a.k.a…”
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A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution by Galvão, Tiago L. P., Kuznetsova, Alena, Gomes, José R. B., Zheludkevich, Mikhail L., Tedim, João, Ferreira, Mário G. S.

“…In order to understand the chemical speciation of 2-mercaptobenzothiazole (MBT) corrosion inhibitor as a function of pH, the experimental electronic absorption…”
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Multiscale Computational Approaches toward the Understanding of Materials by Bordonhos, Marta, Galvão, Tiago L. P., Gomes, José R. B., Gouveia, José D., Jorge, Miguel, Lourenço, Mirtha A. O., Pereira, José M., Pérez‐Sánchez, Germán, Pinto, Moisés L., Silva, Carlos M., Tedim, João, Zêzere, Bruno

“…Abstract Herewith, an overview of the group's collaborative research efforts on the development and deployment of computational approaches to understand…”
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Energetic Study of 4(3H)‑Pyrimidinone: Aromaticity of Reactions, Hydrogen Bond Rules, and Support for an Anomeric Effect by Galvão, Tiago L.P, Rocha, Inês M, Ribeiro da Silva, Maria D.M.C, Ribeiro da Silva, Manuel A.V

“…4(3H)-Pyrimidinone is observed in nature in equilibrium with other tautomeric forms, mimicking the tautomeric equilibrium in pyrimidine nucleobases. In this…”
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A molecular dynamics framework to explore the structure and dynamics of layered double hydroxides by Pérez-Sánchez, Germán, Galvão, Tiago L.P., Tedim, João, Gomes, José R.B.

“…It is presented a straightforward procedure based on the CLAYFF force field to perform molecular dynamics (MD) computer simulations with the GROMACS open…”
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