Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution (2021)
- Authors:
- Autor USP: FRANCO, LEANDRO REZENDE - IF
- Unidade: IF
- DOI: 10.1063/5.0033134
- Subjects: FÍSICO-QUÍMICA; SOLVENTE; MECÂNICA QUÂNTICA
- Keywords: Hyperpolarizability; Solvents; Gas phase; Dielectric properties; HOMO and LUMO; Correlation-consistent basis sets; Perturbation theory; Exchange correlation functionals; Density functional theory; Quantum mechanical/molecular mechanical calculations
- Agências de fomento:
- Language: Inglês
- Imprenta:
- Source:
- Título: Journal of Chemical Physics
- ISSN: 1089-7690
- Volume/Número/Paginação/Ano: v. 154, n. 9, 07 de março de 2021, número do artigo: 094501
- Este periódico é de acesso aberto
- Este artigo NÃO é de acesso aberto
-
ABNT
BRANDAO, Idney et al. Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution. Journal of Chemical Physics, v. 154, n. 9, 2021Tradução . . Disponível em: https://doi.org/10.1063/5.0033134. Acesso em: 09 fev. 2026. -
APA
Brandao, I., Fonseca, T., Franco, L., Georg, H. C., & Castro, M. (2021). Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution. Journal of Chemical Physics, 154( 9). doi:10.1063/5.0033134 -
NLM
Brandao I, Fonseca T, Franco L, Georg HC, Castro M. Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution [Internet]. Journal of Chemical Physics. 2021 ; 154( 9):[citado 2026 fev. 09 ] Available from: https://doi.org/10.1063/5.0033134 -
Vancouver
Brandao I, Fonseca T, Franco L, Georg HC, Castro M. Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution [Internet]. Journal of Chemical Physics. 2021 ; 154( 9):[citado 2026 fev. 09 ] Available from: https://doi.org/10.1063/5.0033134 - Estudo teórico de complexos polipiridínicos de Ru Aqua/Oxo em solução aquosa
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Informações sobre o DOI: 10.1063/5.0033134 (Fonte: oaDOI API)
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