Projetos Ativos
Publicações do projeto
| proj678 | Universidade Federal do Tocantins | Ciencias Exatas e Biotecnologicas |
|---|---|---|
| Desenvolv de Metodos Quanticos e Aplic em Sist Inorg e Organicos para Estudos Propr Eletr e Estrut. | ||
| Publicações | Mestrado | Doutorado |
| 23 | 0 | 0 |
| Publicação Journal of Molecular Modeling. |
Data, Vol/Fasc/Pag Volume 29, article number 318, (2023). |
| Título Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis. | |
| Autores Allefe Barbosa Cruz et al. | |
| Publicação Chemical Physics Impact. |
Data, Vol/Fasc/Pag Volume 7 , December 2023, 100381. |
| Título DFT study of bismuth subsalicylate adsorption on bow-tie dendrimer nanocarrier as drug delivery agents. | |
| Autores Vinicius Souza Macedo et al. | |
| Publicação International Journal of Biological Macromolecules. |
Data, Vol/Fasc/Pag Vol 258, Part 1 , February 2024, 128894. |
| Título Theoretical study of the adsorption capacity of potentially toxic Cd2+, Pb2+, and Hg2+ ions in hemicellulose matrices. | |
| Autores Ellane Jacqueline Coelho Moreira Gomes et al. | |
| Publicação Environmental Science and Pollution Research. |
Data, Vol/Fasc/Pag Volume 31, pages 44068-44079, (2024). |
| Título Theoretical insights, degradation, and sub-lethal toxicity of thiamethoxam to the planarian Girardia tigrina. | |
| Autores Carlos Gravato et al. | |
| Publicação Computational and Theoretical Chemistry. |
Data, Vol/Fasc/Pag Volume 1232 , February 2024, 114461. |
| Título Assessment of the nanodelivery capacity of antineoplastic jacaranone by B12N12 nanocages: A DFT study. | |
| Autores Vinicius Souza Macedo et al. | |
| Publicação Journal of Molecular Liquids. |
Data, Vol/Fasc/Pag Volume 371, 1 February 2023, 121096. |
| Título Photodegradation of bisphenol A by ZnS combined with H2O2: Evaluation of photocatalytic activity, reaction parameters, and DFT calculations. | |
| Autores Mayre Manny Porto Barros et al. | |
| Publicação Atmospheric Pollution Research. |
Data, Vol/Fasc/Pag Volume 14, Issue 6, June 2023, 101783. |
| Título Theoretical and experimental evidences for the formation of carbonate anion radical (CO3) in the atmosphere. | |
| Autores Murielly Fernanda Ribeiro Bihain et al. | |
| Publicação JOURNAL OF MOLECULAR MODELING. |
Data, Vol/Fasc/Pag 29, Article number: 77 (2023). |
| Título Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-B-D-glucopyranoside obtained from Clitoria guianensis. | |
| Autores Allefe Barbosa Cruz et al. | |
| Publicação JOURNAL OF MOLECULAR MODELING. |
Data, Vol/Fasc/Pag 28, Article number: 284 (2022). |
| Título Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory. | |
| Autores Thiago Soares Silva et al. | |
| Publicação Journal of Molecular Modeling volume . |
Data, Vol/Fasc/Pag 28, Article number: 284 (2022). |
| Título Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory. | |
| Autores Thiago Soares Silva, Allefe Barbosa Cruz, Karinna Gomes Oliveira Rodrigues & Douglas H. Pereira | |
| Publicação Journal of Molecular Liquids. |
Data, Vol/Fasc/Pag Volume 361, 1 September 2022, 119691. |
| Título Theoretical insight in the possibility of rmv CH3Hg+ using dif adsorptive matrices: g-C3N4, cellulose xanthate, and vanillin-derived modified monomer. | |
| Autores Murielly Fernanda Ribeiro Bihain, Ellane Jacqueline Coelho Moreira Gomes, et al. | |
| Publicação Computational and Theoretical Chemistry. |
Data, Vol/Fasc/Pag Volume 1215, September 2022, 113816. |
| Título Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: A DFT study. | |
| Autores Allefe Barbosa Cruz, Raimundo Francisco de Carvalho, et al. | |
| Publicação Journal of Molecular Graphics and Modelling. |
Data, Vol/Fasc/Pag Volume 111, March 2022, 108080. |
| Título Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices. | |
| Autores Thifany Justo Santos, Juliana Paggiaro, et al. | |
| Publicação Polymer Bulletin . |
Data, Vol/Fasc/Pag 30 October 2021. |
| Título Theoretic study glyphosate adsorpt potent on methylcellulose & cellulose xanthate matrices comp to activ carbon: role biopolymers in adsorpt process. | |
| Autores Silvio Quintino de Aguiar Filho, Anna Karla dos Santos Pereira, et al. | |
| Publicação Journal of Photochemistry and Photobiology A: Chemistry |
Data, Vol/Fasc/Pag 2021(Nov), 420, 113511 |
| Título Carbonate anion photolyzed by solar radiation or combined with peracetic acid to form reactive species for dye degradation | |
| Autores Ana Paula Nogueira das Neves, Thayrine Dias Carlos, Leydiane Barbosa Bezerra et al. | |
| Publicação Monatshefte fur Chemie - Chemical Monthly |
Data, Vol/Fasc/Pag 2021(Aug), 152, 915-922 |
| Título Interaction of Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Pb2+, and Cr3+ metal ions on B12N12 fullerene-like cages: a theoretical study | |
| Autores Adao Marcos Ferreira Costa, Thiago Soares Silva, Laura Beatriz Camargo Oh et al. | |
| Publicação Ecletica Quimica Journal |
Data, Vol/Fasc/Pag 2021(Apr), 46, 26-35 |
| Título Chemical, spectroscopic characterization, molecular modeling and antibacterial activity assays of a silver (I) complex with succinic acid | |
| Autores Jose Alberto Paris Junior, Ana Julia Salvador Rocchi, Bruno Torquato Biagioni et al. | |
| Publicação Journal of Molecular Modeling |
Data, Vol/Fasc/Pag 2021(Sep), 27 |
| Título Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process | |
| Autores Silvio Quintino de Aguiar Filho, Adao Marcos Ferreira Costa, Anna Karla dos Santos Pereira et al. | |
| Publicação Journal of Environmental Chemical Engineering |
Data, Vol/Fasc/Pag 2021(Aug), 9, 105503 |
| Título Effect of dimethyl sulfoxide intercalation into kaolinite on etheramine adsorption: experimental and theoretical investigation | |
| Autores Paulo Vitor Brandao Leal, Douglas Henrique Pereira, Risia Magriotis Papini et al. | |
| Publicação Journal of Molecular Liquids |
Data, Vol/Fasc/Pag 2021(Jun), 331, 115730 |
| Título Theoretical insights about the possibility of removing Pb2+ and Hg2+ metal ions using adsorptive processes and matrices ... | |
| Autores Adao Marcos Ferreira Costa, Silvio Quintino de Aguiar Filho, Thifany Justo Santos et al. | |
| Publicação Journal of Molecular Structure |
Data, Vol/Fasc/Pag 2021(Dec), 1246, 131261 |
| Título Synthesis, spectroscopic characterization and in vitro antibacterial and antiviral activities of novel silver(I) ... w/ mafenide & ethyl-mafenide | |
| Autores Pedro Goncalves Esquezaro, Carlos Marrote Manzano, Douglas Hideki Nakahata et al. | |
| Publicação Journal of Molecular Modelling |
Data, Vol/Fasc/Pag September 2019, 25:267 |
| Título A DFT-based analysis of adsorption of Cd2+, Cr3+, Cu2+, Hg2+, Pb2+, and Zn2+, on vanillin monomer: a study of the removal of metal ions from effluents | |
| Autores Igor Hernandes Santos RibeiroDavi Texeira ReisDouglas Henrique Pereira | |
| Publicação Polymer Bulletin |
Data, Vol/Fasc/Pag 2019 Aug 26 |
| Título DFT study of the application of polymers cellulose and cellulose acetate for adsorption of metal ions (Cd2+, Cu2+ and Cr3+) potentially toxic | |
| Autores Davi Texeira Reis, Igor Hernandes Santos Ribeiro e Douglas Henrique Pereira | |