@article{e9d4a640dfad474aae67a550477003df,
title = "A combined semiempirical-DFT study of oligomers within the finite-chain approximation, evolution from oligomers to polymers",
keywords = "Absorption gap, B3PW91, Combined DFT/semiempirical, Conductive polymers, DFT, HOMO-LUMO gap, MEH-PPV, Oligomer to polymer, TDDFT, Trans-polyacetylene",
author = "Derosa, \{Pedro A.\} and Derosa, \{Pedro A.\}",
note = "A computationally cheap approach combining time‐independent density functional theory (TIDFT) and semiempirical methods with an appropriate extrapolation procedure is proposed to accurately estimate geometrical and electronic properties of conjugated polymers using just a small set of oligomers.",
year = "2009",
month = jun,
doi = "10.1002/jcc.21150",
language = "English",
volume = "30",
pages = "1220--1228",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
number = "8",
}