| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379347 | Chemical Physics Letters | 2016 | 18 Pages |
Abstract
- Detailed TD-DFT test on low bandgap homopolymers by comparison to oligomer values.
- OC-M06HF most viable method for time inexpensive and reliable bandgap prediction.
- Combinatorial analysis disentangles GO and TD contributions to standard DFT failure.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Eliezer Fernando Oliveira, Juan Carlos Roldao, Begoña Milián-Medina, Francisco Carlos Lavarda, Johannes Gierschner,