Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and QSAR studies
da Silva, Daniel Leite, Terra, Bruna Silva, Lage, Mateus Ribeiro, Tasca Gois Ruiz, Ana Lucia, da Silva, Cameron Capeletti, de Carvalho, Joao Ernesto, de Mesquita Carneiro, Jose Walkimar, Martins, Felipe Terra, Fernades, Sergio Antonio, de Fatima, Angelo
Published in Organic & biomolecular chemistry (21.03.2015)
Published in Organic & biomolecular chemistry (21.03.2015)
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Journal Article
Interaction between artemisinin and heme. A Density Functional Theory study of structures and interaction energies
Araújo, Jocley Queiroz, Carneiro, José Walkimar de Mesquita, Araujo, Martha Teixeira de, Leite, Franco Henrique Andrade, Taranto, Alex Gutterres
Published in Bioorganic & medicinal chemistry (01.05.2008)
Published in Bioorganic & medicinal chemistry (01.05.2008)
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Journal Article
Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands
da Costa, Leonardo Moreira, de Mesquita Carneiro, José Walkimar, Romeiro, Gilberto Alves, Paes, Lilian Weitzel Coelho
Published in Journal of molecular modeling (01.02.2011)
Published in Journal of molecular modeling (01.02.2011)
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Journal Article
Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones
Fragoso, Thaís P., de Mesquita Carneiro, José Walkimar, Vargas, Maria D.
Published in Journal of molecular modeling (01.05.2010)
Published in Journal of molecular modeling (01.05.2010)
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Journal Article
Exploring borderline SN1–SN2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride
Nascimento de Andrade, Karine, Bárbara Pereira Peixoto, José Walkimar de Mesquita Carneiro, Rodolfo Goetze Fiorot
Published in RSC advances (05.02.2024)
Published in RSC advances (05.02.2024)
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Journal Article
Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl 2 (PPh 3 ) 2 (piperidine)] in polymerization via olefin metathesis
Sousa, José Antonio de, Sá, José Luiz da Silva, Carneiro, José Walkimar de Mesquita, Matos, José Milton Elias de
Published in Physical chemistry chemical physics : PCCP (01.05.2024)
Published in Physical chemistry chemical physics : PCCP (01.05.2024)
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Journal Article
MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effects
Quattrociocchi, Daniel G. S., Oliveira, Antonio Rafael, Carneiro, José Walkimar de Mesquita, Rocha, Carlos Murilo Romero, Varandas, António J. C.
Published in International journal of quantum chemistry (15.04.2021)
Published in International journal of quantum chemistry (15.04.2021)
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Journal Article
Revisiting the structure of Heliannuol L: A computational approach
Martorano, Lucas H., Brito, Jordana T., Albuquerque, Ana Carolina F., Ribeiro, Carlos Magno Rocha, Fiorot, Rodolfo Goetze, Carneiro, José Walkimar de Mesquita, Costa, Fabio Luiz Paranhos, Valverde, Alessandra L., Santos Junior, Fernando Martins
Published in Magnetic resonance in chemistry (01.04.2022)
Published in Magnetic resonance in chemistry (01.04.2022)
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Journal Article
DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM
da Silva, Victor Hugo Malamace, de Mesquita Carneiro, José Walkimar, da Costa, Leonardo Moreira, Ferreira, Glaucio Braga
Published in Journal of molecular modeling (20.05.2020)
Published in Journal of molecular modeling (20.05.2020)
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Journal Article
Adsorption of Bitumen Model Compounds on Kaolinite in Liquid and Supercritical Carbon Dioxide Solvents: A Study by Periodic Density Functional Theory and Molecular Theory of Solvation
Lage, Mateus Ribeiro, Stoyanov, Stanislav R, Carneiro, José Walkimar de Mesquita, Dabros, Tadek, Kovalenko, Andriy
Published in Energy & fuels (21.05.2015)
Published in Energy & fuels (21.05.2015)
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Journal Article
The structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism
de Sousa, José Antônio, de Oliveira, Mayrla Letícia Alves, Lima, Francisco das Chagas Alves, Silva Sá, José Luiz, Lima Neto, Benedito dos Santos, Costa, Luciano Tavares, Carneiro, José Walkimar de Mesquita
Published in Molecular simulation (24.05.2021)
Published in Molecular simulation (24.05.2021)
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Journal Article
A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis
da Silva, Victor Hugo Malamace, Quattrociocchi, Daniel Garcez S., Stoyanov, Stanislav R., Carneiro, José Walkimar de Mesquita, da Costa, Leonardo Moreira, Ferreira, Glaucio Braga
Published in Journal of molecular modeling (01.01.2018)
Published in Journal of molecular modeling (01.01.2018)
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Journal Article
Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+ cation for phosphoryl ligands
da Costa, Leonardo Moreira, de Mesquita Carneiro, José Walkimar, Paes, Lilian Weitzel Coelho
Published in Journal of molecular modeling (01.08.2011)
Published in Journal of molecular modeling (01.08.2011)
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Journal Article
Docking between natural peroxides and heme group by parametric method 6
Leite, Franco Henrique Andrade, de Mesquita Carneiro, José Walkimar, de Araujo, Martha Teixeira, Comar Jr, Moacyr, Taranto, Alex Gutterres
Published in International journal of quantum chemistry (15.10.2012)
Published in International journal of quantum chemistry (15.10.2012)
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Journal Article
Synthetic Naphthoquinone Derivatives as Anticancer Agents in Ovarian Cancer: Cytotoxicity Assay and Investigation of Possible Biological Mechanisms Action
Daltoé, Renata Dalmaschio, Rangel, Leticia Batista Azevedo, Delarmelina, Maicon, Madeira, Klesia Pirola, Porto, Marcella Leite, Meirelles, Silvana Santos, Santos Guimarães, Isabella, Filho, Éclair Venturini, Pereira, Alan Reinke, Queiroz Ferreira, Rafael, Santos, Gabriel Fernandes Souza, França Schaffel, Izabela, Mesquita Carneiro, José Walkimar, Silva, Artur M. S., Greco, Sandro José
Published in Chemistry & biodiversity (01.02.2023)
Published in Chemistry & biodiversity (01.02.2023)
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Journal Article
DFT study of the reductive decomposition of artemisinin
Taranto, Alex Gutterres, de Mesquita Carneiro, José Walkimar, de Araujo, Martha Teixeira
Published in Bioorganic & medicinal chemistry (01.03.2006)
Published in Bioorganic & medicinal chemistry (01.03.2006)
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Journal Article
Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl(PPh)(piperidine)] in polymerization olefin metathesis
Sousa, José Antonio de, Sá, José Luiz da Silva, Carneiro, José Walkimar de Mesquita, Matos, José Milton Elias de
Published in Physical chemistry chemical physics : PCCP (01.05.2024)
Published in Physical chemistry chemical physics : PCCP (01.05.2024)
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Journal Article