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Title: Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis
The biradicaloid character of different types of polycyclic aromatic hydrocarbons (PAHs) based on small band gaps is an important descriptor to assess their opto-electronic properties.  more » « less
Award ID(s):
2107820 2107923
PAR ID:
10522599
Author(s) / Creator(s):
; ; ; ; ; ;
Publisher / Repository:
Royal Soc Chem
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
25
Issue:
40
ISSN:
1463-9076
Page Range / eLocation ID:
27380 to 27393
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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