| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382476 | Chemical Physics Letters | 2013 | 5 Pages |
Abstract
⺠The optical spectra of coumarins is computed with the TD-DFT approach. ⺠Bulk solvent effect are accounted for by using a state-specific model. ⺠A hybrid discrete/continuum model is also used to simulate the spectra in water. ⺠Our results confirm that there is an interplay between implicit and explicit solvent effects in coumarins optical signatures.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
José P. Cerón-Carrasco, Mathieu Fanuel, Azzam Charaf-Eddin, Denis Jacquemin,