A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution (2021)
- Authors:
- USP affiliated authors: CANUTO, SYLVIO ROBERTO ACCIOLY - IF ; COUTINHO, KALINE RABELO - IF ; CARDENUTO, MARCELO HIDALGO - IF ; CEZAR, HENRIQUE MUSSELI - IF
- Unidade: IF
- DOI: 10.1016/j.saa.2021.119434
- Subjects: MECÂNICA QUÂNTICA; FÍSICA MOLECULAR; ESPECTROSCOPIA DE ABSORÇÃO ATÔMICA; FÍSICO-QUÍMICA; RADIAÇÃO ELETROMAGNÉTICA; SOLVENTE; TERMOQUÍMICA
- Keywords: QM/MM method; Absorption spectroscopy; Electronic structure; Molecular; Photoswitches; Solvent effects
- Agências de fomento:
- Language: Inglês
- Imprenta:
- Source:
- Título: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- ISSN: 1386-1425
- Volume/Número/Paginação/Ano: v. 251, número do artigo: 119434, 06 de janeiro de 2021, online
- Este periódico é de acesso aberto
- Este artigo NÃO é de acesso aberto
-
ABNT
CARDENUTO, Marcelo Hidalgo et al. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 251, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.saa.2021.119434. Acesso em: 15 fev. 2026. -
APA
Cardenuto, M. H., Cezar, H., Mikkelsen, K. V., Sauer, S. P. A., Coutinho, K. R., & Canuto, S. R. A. (2021). A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 251. doi:10.1016/j.saa.2021.119434 -
NLM
Cardenuto MH, Cezar H, Mikkelsen KV, Sauer SPA, Coutinho KR, Canuto SRA. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2021 ; 251[citado 2026 fev. 15 ] Available from: https://doi.org/10.1016/j.saa.2021.119434 -
Vancouver
Cardenuto MH, Cezar H, Mikkelsen KV, Sauer SPA, Coutinho KR, Canuto SRA. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution [Internet]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2021 ; 251[citado 2026 fev. 15 ] Available from: https://doi.org/10.1016/j.saa.2021.119434 - Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods
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Informações sobre o DOI: 10.1016/j.saa.2021.119434 (Fonte: oaDOI API)
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