A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water

[Image: see text] The isotropic hyperfine coupling constant (HFCC, A(iso)) of a pH-sensitive spin probe in a solution, HMI (2,2,3,4,5,5-hexamethylimidazolidin-1-oxyl, C(9)H(19)N(2)O) in water, is computed using an ensemble of state-of-the-art computational techniques and is gauged against X-band con...

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Detalles Bibliográficos
Autores principales: Sharma, Bikramjit, Tran, Van Anh, Pongratz, Tim, Galazzo, Laura, Zhurko, Irina, Bordignon, Enrica, Kast, Stefan M., Neese, Frank, Marx, Dominik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8515807/
https://www.ncbi.nlm.nih.gov/pubmed/34516119
http://dx.doi.org/10.1021/acs.jctc.1c00582

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