Proton dynamics in crystalline tropolone studied by Born-Oppenheimer molecular simulations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.07.026
Abstract: Abstract Proton dynamics in a tropolone crystal was studied by 2D quantization of nuclear motions using Born-Oppenheimer molecular dynamics. This study presents the characteristics of the conjugated system of O H stretching vibrations in the… read more here.
Keywords: dynamics crystalline; tropolone crystal; proton dynamics; born oppenheimer ... See more keywords
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
Unique Proton Dynamics in an Efficient MOF-Based Proton Conductor.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.6b12847
Abstract: Recently, research on metal-organic frameworks (MOFs) serving as a new type of proton conductive material has resulted in many exciting achievements. However, direct observation of a well-established proton-transfer mechanism still remains challenging in MOFs and… read more here.
Keywords: proton dynamics; single crystal; proton; proton transfer ... See more keywords