Explicit Aqueous Solvation Treatment of Epinephrine from Car–Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum

Arsênio P. V. Neto; Daniel F. S. Machado; Thiago O. Lopes; Ademir J. Camargo; Heibbe C. B. de Oliveira

The Journal of Physical Chemistry B, v. 122, p. 8439-8450 (2018)