74 citations · 74 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2016★ 74 cited
Electronic Properties of Cyclacenes from TAO-DFT
Chun-Shian Wu, Pei-Yin Lee, Jeng-Da Chai
Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials,…
physics.chem-ph2016
Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods
Chia-Nan Yeh, Pei-Yin Lee, Jeng-Da Chai
In the present study, a series of planar poly(p-phenylene) (PPP) oligomers with n phenyl rings (n = 1 - 20), designated as n-PP, are taken as finite-size models of the narrowest ar…