Dynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probes

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorGonçalves, Mateus A.-
Autor(es): dc.creatorPeixoto, Fernando C.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T12:53:17Z-
Data de disponibilização: dc.date.available2026-02-09T12:53:17Z-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2014-08-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41181-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0009261414005351-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1170255-
Descrição: dc.descriptionMagnetite is an iron oxide widely used as contrast agent in MRI, receiving considerable interest from nanoscience and nanotechnology. In this work, the face 1 0 0 of the magnetite structure was studied with water in order to obtain 1H hyperfine coupling constants (HFCCs). Molecular dynamics (MD) calculations were performed using the ReaxFF program and for statistical inefficiency, structures were selected for HFCC and NMR calculations. From our theoretical findings, the magnetite in solution considerably increases the 1H HFCC of water molecules. From our results, it is essential to incorporate the dynamics and solvent effects into NMR calculations of relaxation parameters.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceChemical Physics Letters-
Palavras-chave: dc.subjectMagnetite-
Palavras-chave: dc.subjectIron oxide-
Palavras-chave: dc.subjectMolecular dynamics (MD)-
Palavras-chave: dc.subjectHFCC-
Palavras-chave: dc.subjectHyperfine coupling constants-
Título: dc.titleDynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probes-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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