| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384072 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠A novel approach to extend the time scales accessible in simulations of reactions. ⺠The approach combines force-fields, semi-empirical molecular orbital and quantum chemical methods. ⺠Access to long time scales without artificially accelerating the dynamics. ⺠Extends accessible time scales by several orders of magnitude and captures reactive events.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Prakash Dayal, Sabine A. Weyand, Joanne McNeish, Nicholas J. Mosey,