Search Results - "Georg, H.C."

An efficient statistically converged average configuration for solvent effects by Coutinho, K., Georg, H.C., Fonseca, T.L., Ludwig, V., Canuto, S.

“…An implementation of the averaged solvent electrostatic potential is suggested, using statistically uncorrelated configurations, such that one average…”
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First hyperpolarizability of isomers of pyridinium N-phenoxide betaine dye in solution using the ASEC-FEG method by Torres, E.M., Georg, H.C., Fonseca, T.L., Castro, M.A.

“…[Display omitted] •MP2 electric properties of isomers of betaine dyes are presented.•The behavior of the first hyperpolarizability is marked by the solvent…”
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The influence of geometry relaxation in solution on the first hyperpolarizability of mesoionic compounds by Torres, E.M., Adriano Junior, L., Georg, H.C., Castro, M.A., Fonseca, T.L.

“…[Display omitted] •MP2 electric properties of mesoionic rings in solution are presented.•Solvent-induced geometric changes results in marked reductions of…”
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Theoretical and experimental study of a new antioxidant xanthone: Solvent and intramolecular hydrogen bond effects by dos Santos, N.S.S., Barbieri, H.B., Pinheiro, M., Fill, T.P., Queiroz, M.H., Pina, J., Belo, E., Georg, H.C., da Cunha, A.R., Marinho, P.S.B., Marinho, A.M.R., Coutinho, K., Canuto, S., Gester, R.

“…Free radicals are harmful reactive species that cause various problems in the human body. Antioxidant compounds, such as xanthones found in natural products,…”
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Electric properties of the 3-methyl-4-nitropyridine-1-oxyde (POM) molecules in solid phase: A theoretical study including environment polarization effect by Santos, O.L., Sabino, J.R., Georg, H.C., Fonseca, T.L., Castro, M.A.

“…[Display omitted] •In-crystal electric properties of POM molecules in solid phase are presented.•The in-crystal POM unit cell presents a quasi-vanishing dipole…”
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