Proton dynamics in crystalline tropolone studied by Born-Oppenheimer molecular simulations
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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