Article ID Journal Published Year Pages File Type
5394692 Computational and Theoretical Chemistry 2012 9 Pages PDF
Abstract
► The validity of the COMPASS force field for cellulosic systems was tested. ► Evaluation was done by comparing with MP2 and DFT. ► COMPASS yields the correct anti form of cellobiose in the vacuum. ► COMPASS predicts the correct syn form in bulk water and elevated temperatures.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Validating empirical force fields for molecular-level simulation of cellulose dissolution
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