Search Results - "Tiago Giannerini"

Configuration interaction and relaxation effects on generalized and optical oscillator strengths of the H2O molecule: The X1A1→A1B1 transition by Giannerini, Tiago, Borges, Itamar, Hollauer, Eduardo

Get full text

Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations by Versiani Cabral, Otávio, Téllez S, Claudio A., Giannerini, Tiago, Felcman, Judith

“…Aspartate hydroxo-aqua nickel (II) complex was synthesized and the structural analysis was carried out through the following methods: determination of the C,…”
Get full text

Molecular Electronic Topology and Fragmentation Onset via Charge Partition Methods and Nuclear Fukui Functions: 1,1-Diamino-2,2-dinitroethylene by Giannerini, Tiago, Borges Jr, Itamar

“…We investigated theoretically the ground state electronic structure and the onset of molecular fragmentation of 1,1-diamino-2,2-dinitroethylene (FOX-7) using…”
Get full text

Configuration interaction and relaxation effects on generalized and optical oscillator strengths of the H 2O molecule: The X 1A 1 → A 1B 1 transition by Giannerini, Tiago, Borges, Itamar, Hollauer, Eduardo

“…Generalized and optical oscillator strengths for the X 1A 1 → A 1B 1 transition in H 2O were computed. Several wavefunctions with variable correlation levels,…”
Get full text

Fourier-transform infrared and Raman spectra of cysteine dichloride cadmium(II) anion DFT: B3LYP/3-21G(d) structural and vibrational calculations by Faget, Grisset, Felcman, Judith, Giannerini, Tiago, Téllez, Claudio A

“…The cysteine dichloride cadmium(II) potassium was synthesized and the structural analysis was carried out through the following methods: determination of the…”
Get full text

Fourier-transform infrared and Raman spectra of cysteine dichloride cadmium(II) anion by Faget O., Grisset, Felcman, Judith, Giannerini, Tiago, Téllez S., Claudio A.

“…The cysteine dichloride cadmium(II) potassium was synthesized and the structural analysis was carried out through the following methods: determination of the…”
Get full text

O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos The use of pseudopotentials and HF/MP2/DFT models for the prediction of vibrational frequencies of metal complexes by Tiago Giannerini, Claudio Alberto Téllez Soto, Eduardo Hollauer

“…Four different pseudopotentials and three methodologies were employed in the calculation of the geometry and the frequencies of metal complexes like…”
Get full text

Fourier transform infrared and Raman spectra by Téllez S, Claudio A, Hollauer, Eduardo, Giannerini, Tiago, Pais da Silva, M.I, Mondragón, M.A, Rodrı́guez T, J.R, Castaño, V.M

Get full text

Reexamination of the Lyman-Birge-Hopfield transition of N 2 : Configuration-interaction generalized oscillator strengths by Giannerini, Tiago, Borges, Itamar, Hollauer, Eduardo

Get full text

Fourier transform infrared and Raman spectra: Semi empirical AM1 and PM3; MP2/DZV and DFT/B3LYP-6-31G(d) ab initio calculations for dimethylterephthalate (DMT) by Téllez S, Claudio A, Hollauer, Eduardo, Giannerini, Tiago, Pais da Silva, M.I, Mondragón, M.A, Rodrı́guez T, J.R, Castaño, V.M

“…Fourier transform infrared and Raman spectra of dimethylterephthalate (DMT), as microcrystalline powder, have been investigated. The vibrational spectra were…”
Get full text

O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos by Giannerini, Tiago, Soto, Claudio Alberto Téllez, Hollauer, Eduardo

Get full text