Article ID Journal Published Year Pages File Type
5385053 Chemical Physics Letters 2010 5 Pages PDF
Abstract
► 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. ► 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. ► 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
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