Theoretical Study on Oligoacenes and Polycyclic Aromatic Hydrocarbons Using the Restricted Active Space Self-Consistent Field Method
Author:
Affiliation:
1. Corporate Research and Development Center, Toshiba Corporation, 1, Komukai-Toshiba-cho, Saiwai-ku, Kawasaki 212-8582, Japan
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp2092225
Reference23 articles.
1. Graphene: Status and Prospects
2. Nanographenes as Active Components of Single-Molecule Electronics and How a Scanning Tunneling Microscope Puts Them To Work
3. Graphenes as Potential Material for Electronics
4. Electronic structure of higher acenes and polyacene: The perspective developed by theoretical analyses
5. Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States
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