Search Results - "de Almeida, K.J."

A theoretical study about reactivity and spectroscopic properties of copper ions toward sulfur-containing species by De Oliveira, N.P., Cardoso, M.G., Guerreiro, M.C., de Almeida, K.J.

“…[Display omitted] •Sulfur-containing systems have an impact into negative sensory quality of cachaça.•The bare copper ion reactivities toward these species…”
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Methane C–H bond activation by niobium oxides: Theoretical analyses of the bonding and reactivity properties of Nbo m n + (m = 1, 2; n = 0, 1, 2) by de Almeida, K.J., Silva, T.C., Neto, J.L., Rocha, M.V.J., Ramalho, T.C., de Miranda, M.N., Duarte, H.A.

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Conformational analysis and vibrational spectroscopic studies of tetraethoxysilane and its hydrolysis products: A DFT prediction by Machado, E.S., Silva, D.A., de Almeida, K.J., Felicíssimo, V.C.

“…The density functional theory was used to carry out a systematic investigation about the conformational and vibrational analyses of tetraethoxysilane (TEOS)…”
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Theoretical spectroscopic insights of tautomers and enantiomers of penicillamine by Mendes, J., de Almeida, K.J., Neto, J.L., Ramalho, T.C., Duarte, H.A.

“…B3LYP and MP2 calculations have been carried out to investigate tautomers and enantiomers of penicillamine (Pen). Their infrared (IR), ultraviolet (UV),…”
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Platinum(II) complexes with carbazates and hydrazides: Synthesis, spectral characterization, computational modeling, and biological studies by Rodrigues, M.A., Marzano, I.M., Ribeiro, G.H., Colina-Vegas, L., Pivatto, M., Fontes, A.P.S., Ribeiro, C.M., Pavan, F.R., de Almeida, K.J., Batista, A.A., Pereira-Maia, E.C., Guerra, W.

“…Several platinum complexes has been prepared and fully characterized by spectroscopic methods. The structures of the platinum(II) complexes were optimized and…”
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Methane C–H bond activation by niobium oxides: Theoretical analyses of the bonding and reactivity properties of Nbomn+ (m = 1, 2; n = 0, 1, 2) by de Almeida, K.J., Silva, T.C., Neto, J.L., Rocha, M.V.J., Ramalho, T.C., de Miranda, M.N., Duarte, H.A.

“…The catalytic properties of NbOmn+ (m = 1, 2; n = 0, 1, 2) on the methane C–H bond activation were investigated using B3LYP and CCSD(T) calculations. The…”
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Modelling the visible absorption spectra of copper(II) acetylacetonate by Density Functional Theory by de Almeida, K.J., Cesar, A., Rinkevicius, Z., Vahtras, O., Ågren, Hans

“…Spin restricted open-shell Density Functional Theory calculations have been carried out to investigate the visible spectrum of copper(II) acetylacetonate…”
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