Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV–Vis Spectrum of TEMPO Radical in Different Solvents-Reference-Cited by-同舟云学术

Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV–Vis Spectrum of TEMPO Radical in Different Solvents

Published:2022-09-27 Issue:10 Volume:18 Page:6203-6216
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Falbo Emanuele¹,Fusè Marco¹²^ORCID,Lazzari Federico¹^ORCID,Mancini Giordano¹^ORCID,Barone Vincenzo¹^ORCID

Affiliation:

1. Scuola Normale Superiore di Pisa, piazza dei Cavalieri 7, 56126 Pisa, Italy

2. Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Viale Europa 11, 25123 Brescia, Italy

Funder

Ministero dell'Universit? e della Ricerca

Agenzia Spaziale Italiana

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00654

Reference63 articles.

1. The vibrational group frequency of the N–O stretching band of nitroxide stable free radicals

2. Further Insights into the Environmental Effects on the Computed Hyperfine Coupling Constants of Nitroxides in Aqueous Solution

3. Characterization of the Walker A Motif of MsbA Using Site-Directed Spin Labeling Electron Paramagnetic Resonance Spectroscopy

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