| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5378942 | Chemical Physics Letters | 2016 | 6 Pages |
Abstract
- Analytic Hessian for large open-shell systems is developed.
- IR and Raman spectra can be computed for multiple radical systems.
- The fragment molecular orbital method is validated for lipids.
- The energetics of hydrogen abstraction reactions in a typical lipid are studied.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mandy C. Green, Hiroya Nakata, Dmitri G. Fedorov, Lyudmila V. Slipchenko,