Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5385053 | Chemical Physics Letters | 2010 | 5 Pages |
Abstract
⺠Semi-empirical molecular orbital PM6 method can be used to screen OLED materials for desired optical properties prior to actual experimentation or more accurate TDDFT calculations. ⺠Using experimental or accurate theoretical data from a small molecule in a class of OLED, optical properties for other larger molecules in such class can be estimated quickly and accurately using the PM6 method. ⺠Error analyses demonstrate that this shifted PM6 method is cost-effective with reasonable accuracy compared to the TDDFT method.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Huyen T. Nguyen, Thanh N. Truong,