Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car-Parrinello molecular dynamics.
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DOI: 10.1016/j.carres.2017.07.001
Abstract: Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the… read more here.
Keywords: density functional; car parrinello; parrinello molecular; using density ... See more keywords