Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394692 | Computational and Theoretical Chemistry | 2012 | 9 Pages |
Abstract
⺠The validity of the COMPASS force field for cellulosic systems was tested. ⺠Evaluation was done by comparing with MP2 and DFT. ⺠COMPASS yields the correct anti form of cellobiose in the vacuum. ⺠COMPASS predicts the correct syn form in bulk water and elevated temperatures.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Faranak Bazooyar, Frank A. Momany, Kim Bolton,