Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl 2 (PPh 3 ) 2 (piperidine)] in polymerization via olefin met... von Sousa, José Antonio de, Sá, José Luiz da Silva, Carneiro, José Walkimar de Mesquita, Matos, José Milton Elias de

Volltext

Exploring borderline SN1–SN2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride von Nascimento de Andrade, Karine, Bárbara Pereira Peixoto, José Walkimar de Mesquita Carneiro, Rodolfo Goetze Fiorot

Volltext

Interaction between artemisinin and heme. A Density Functional Theory study of structures and interaction energies von Araújo, Jocley Queiroz, Carneiro, José Walkimar de Mesquita, Araujo, Martha Teixeira de, Leite, Franco Henrique Andrade, Taranto, Alex Gutterres

Volltext

MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effects von Quattrociocchi, Daniel G. S., Oliveira, Antonio Rafael, Carneiro, José Walkimar de Mesquita, Rocha, Carlos Murilo Romero, Varandas, António J. C.

Volltext

Synthesis of Photosynthesis-Inhibiting Nostoclide Analogues von Teixeira, Róbson R, Barbosa, Luiz C. A, Forlani, Giuseppe, Piló-Veloso, Dorila, Walkimar de Mesquita Carneiro, José

Volltext

Revisiting the structure of Heliannuol L: A computational approach von 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

Volltext

DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM von da Silva, Victor Hugo Malamace, de Mesquita Carneiro, José Walkimar, da Costa, Leonardo Moreira, Ferreira, Glaucio Braga

Volltext

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 Solvat... von Lage, Mateus Ribeiro, Stoyanov, Stanislav R, Carneiro, José Walkimar de Mesquita, Dabros, Tadek, Kovalenko, Andriy

Volltext

A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis von da Silva, Victor Hugo Malamace, Quattrociocchi, Daniel Garcez S., Stoyanov, Stanislav R., Carneiro, José Walkimar de Mesquita, da Costa, Leonardo Moreira, Ferreira, Glaucio Braga

Volltext

Insights into the interactions of CO2 with amines: a DFT benchmark study von Orestes, Ednilsom, Ronconi, Célia Machado, Carneiro, José Walkimar de Mesquita

Volltext

Synthetic Naphthoquinone Derivatives as Anticancer Agents in Ovarian Cancer: Cytotoxicity Assay and Investigation of Possible Biological Mechanisms Action von 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

Volltext

Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and QSAR studies von da Silva, Daniel Leite, Silva Terra, Bruna, Ribeiro Lage, Mateus, Ruiz, Ana Lúcia Tasca Góis, Capeletti da Silva, Cameron, de Carvalho, João Ernesto, Walkimar de Mesquita Carneiro, José, Terra Martins, Felipe, Fernades, Sergio Antonio, de Fátima, Ângelo

Volltext

Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl(PPh)(piperidine)] in polymerization olefin metathesis von Sousa, José Antonio de, Sá, José Luiz da Silva, Carneiro, José Walkimar de Mesquita, Matos, José Milton Elias de

Volltext

Exploring borderline S N 1-S N 2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride von de Andrade, Karine Nascimento, Peixoto, Bárbara Pereira, Carneiro, José Walkimar de Mesquita, Fiorot, Rodolfo Goetze

Volltext

Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands von da Costa, Leonardo Moreira, de Mesquita Carneiro, José Walkimar, Romeiro, Gilberto Alves, Paes, Lilian Weitzel Coelho

Volltext

Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene... von Fragoso, Thaís P., de Mesquita Carneiro, José Walkimar, Vargas, Maria D.

Volltext

DFT study of the reductive decomposition of artemisinin von Taranto, Alex Gutterres, de Mesquita Carneiro, José Walkimar, de Araujo, Martha Teixeira

Volltext

Exploring borderline S1-S2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride von de Andrade, Karine Nascimento, Peixoto, Bárbara Pereira, Carneiro, José Walkimar de Mesquita, Fiorot, Rodolfo Goetze

Volltext

Isolation, X-ray crystal structure and DFT calculations for 9β,13β-epoxy-7-abietene from the essential oil of Tetradenia riparia von Silva, Erika Loiola, Benevenuto, Thainara Alves de Mello, Lessa, Milena Diniz, Alvarenga, Meiry Edivirges, Varejão, Jodieh Oliveira Santana, Martins, Lucas Ferreira, Lião, Luciano Morais, Pereira, Cássia Gondim, de Freitas, Leandro Grassi, Franco, Cristiane Aparecida, Martins, Felipe Terra, Carneiro, José Walkimar de Mesquita, Varejão, Eduardo Vinícius Vieira

Volltext

MP2 versus density functional theory calculations in CO 2 ‐sequestration reactions with anions: Basis set extrapolation and solvent effects von Quattrociocchi, Daniel G. S., de Oliveira, Antonio Rafael, Carneiro, José Walkimar de Mesquita, Rocha, Carlos Murilo Romero, Varandas, António J. C.

Volltext