Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR (2021)
- Authors:
- USP affiliated authors: BRAGA, ATAUALPA ALBERT CARMO - IQ ; OLIVEIRA, MARCELO TAVARES DE - IQSC ; ALVES, JÚLIA MARIA ARAGON - IQSC
- Unidades: IQ; IQSC
- DOI: 10.1021/acs.jctc.1c00604
- Assunto: RESSONÂNCIA MAGNÉTICA NUCLEAR
- Agências de fomento:
- Language: Inglês
- Imprenta:
- Publisher place: Washington
- Date published: 2021
- Source:
- Título: Journal of Chemical Theory and Computation
- ISSN: 1549-9626
- Volume/Número/Paginação/Ano: v.17, p.6876-6885, 2021
- Este periódico é de acesso aberto
- Este artigo NÃO é de acesso aberto
-
ABNT
OLIVEIRA, Marcelo T. de et al. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. Journal of Chemical Theory and Computation, v. 17, p. 6876-6885, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00604. Acesso em: 04 mar. 2026. -
APA
Oliveira, M. T. de, Alves, J. M. A., Braga, A. A. C., Wilson, D. J. D., & Cristina A. Barboza,. (2021). Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. Journal of Chemical Theory and Computation, 17, 6876-6885. doi:10.1021/acs.jctc.1c00604 -
NLM
Oliveira MT de, Alves JMA, Braga AAC, Wilson DJD, Cristina A. Barboza. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR [Internet]. Journal of Chemical Theory and Computation. 2021 ;17 6876-6885.[citado 2026 mar. 04 ] Available from: https://doi.org/10.1021/acs.jctc.1c00604 -
Vancouver
Oliveira MT de, Alves JMA, Braga AAC, Wilson DJD, Cristina A. Barboza. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR [Internet]. Journal of Chemical Theory and Computation. 2021 ;17 6876-6885.[citado 2026 mar. 04 ] Available from: https://doi.org/10.1021/acs.jctc.1c00604 - Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds
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Informações sobre o DOI: 10.1021/acs.jctc.1c00604 (Fonte: oaDOI API)
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