Search Results - "Carvalho, Jhonatas R."

Calculation of absolute Raman scattering cross‐sections using vibrational self‐consistent field/vibrational configuration interaction wave functions by Carvalho, Jhonatas R., Vidal, Luciano N.

“…In the present study, the differential scattering cross‐sections, depolarization ratios and Raman shifts of small molecular systems are obtained from…”
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Extremely Long C–C Bonds Predicted beyond 2.0 Å by Korpela, Eero J. J., Carvalho, Jhonatas R., Lischka, Hans, Kertesz, Miklos

“…A number of conjugated molecules are designed with extremely long single C–C bonds beyond 2.0 Å. Some of the investigated molecules are based on analogues to…”
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Multireference calculations on bond dissociation and biradical polycyclic aromatic hydrocarbons as guidance for fractional occupation number weighted density analysis in DFT calculations by Carvalho, Jhonatas R., Nieman, Reed, Kertesz, Miklos, Aquino, Adelia J. A., Hansen, Andreas, Lischka, Hans

“…This study explores open-shell biradical and polyradical molecular compounds based on extended multireference (MR) methods (MR-configuration interaction with…”
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Simultaneous spectrophotometric determination and classical least squares method: a simple experiment to introduce the concept of multivariate calibration by Jhonatas R. Carvalho, Larissa R. Lopes, Luciano N. Vidal, Poliana M. Santos

“…We herein present an experiment where the concentrations of tartrazine, sunset yellow and amaranth in samples containing these three food dyes are determined…”
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