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Published in 2017 at "Carbohydrate research"
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…
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Keywords:
density functional;
car parrinello;
parrinello molecular;
using density ... See more keywords