Proton dynamics in a single H2O confined in a Buckyball
Sign Up to like & getrecommendations! Published in 2021 at "Vibrational Spectroscopy"
DOI: 10.1016/j.vibspec.2021.103287
Abstract: Abstract Using a density functional theory approach with the B3LYP and PBE0 functionals and the 6-G31(d,p) basic set, we simulate the partial vibrational spectra of isolated H2O and C60 molecules, of a periodic H2O structure… read more here.
Keywords: single h2o; proton dynamics; h2o; dynamics single ... See more keywords
A Single H2O Molecule inside Hydrophobic Carbon Nanocavities: Effect of Local Electrostatic Potential
Sign Up to like & getrecommendations! Published in 2020 at "Chemistry Letters"
DOI: 10.1246/cl.190874
Abstract: We have studied the rotational dynamics and orientation of a single water molecule trapped inside carbon nanocavities based on fullerene C60 possessing a hydrophobic potential surface. By modifying... read more here.
Keywords: molecule; single h2o; molecule inside; carbon nanocavities ... See more keywords