• Publications
  • Influence
NO/H2S "Crosstalk" Reactions. The Role of Thionitrites (SNO-) and Perthionitrites (SSNO-).
The redox chemistry of H2S with NO and other oxidants containing the NO group is discussed on a mechanistic basis because of the expanding interest in their biological relevance, with an eye open toExpand
  • 7
Theoretical study of spectroscopic properties of insulated molecular wires formed by substituted oligothiophenes and cross‐linked α‐cyclodextrin
The inclusion compound formed between cross-linked α-cyclodextrin dimer and substituted oligothiophene, was investigated using density functional theory (DFT). Energy gap, spectroscopy (IR, UV–vis,Expand
  • 7
Solvation and Proton-Coupled Electron Transfer Reduction Potential of 2NO• to 1HNO in Aqueous Solution: A Theoretical Investigation.
In this work, quantum mechanical calculations and Monte Carlo statistical mechanical simulations were carried out to investigate the solvation properties of HNO in aqueous solution and to evaluateExpand
  • 2
Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different formal oxidation states
Abstract Ab initio molecular dynamics simulations were used to investigate the early chemical events involved in the dynamics of nitric oxide (NO ), nitrosonium cation (NO + ) and nitroxide anion (NOExpand
  • 3
Internal rotation for predicting conformational population of 1,2-difluorethane and 1,2-dichloroethane
Abstract The contribution of internal rotation to the thermal correction of Gibbs free energy (Δ G ) is estimated using the quantum pendulum model (QPM) to solve the characteristic SchrodingerExpand
  • 1
The 3-butenal + H reactions: an application of the multipath canonical variational theory
Thermal rate coefficients for the hydrogen abstraction reactions of 3-butenal by hydrogen atom were obtained, for the first time, with the application of the multipath canonical variational theoryExpand
Water-soluble manganese porphyrins as good catalysts for cipro- and levofloxacin degradation: Solvent effect, degradation products and DFT insights.
Synthetic manganese porphyrins (MnPs), in the presence of oxidants, were employed for the degradation of fluoroquinolone antibiotics. Ciprofloxacin (CIP) and levofloxacin (LEV) degradation byExpand
Estudo computacional do óxido nítrico em solução: dinâmica molecular, potenciais de redução e fotoliberação por complexos de ru-nitrosil
Nas ultimas tres decadas, muito esforco tem sido empregado na compreensao de processos biologicos nos quais ha a participacao do Oxido Nitrico (NO). Esse interesse justifica-se em decorrencia dasExpand
IFCINE: discutindo direitos humanos e relações étnico-raciais
O IFCINE DIREITOS HUMANOS E RELACOES ETNICO-RACIAIS trata-se de uma acao extensionista proposta no IFRS - Campus Canoas. Aberta a toda a comunidade visa a exibicao de filmes em sessoes publicasExpand