Abstract：
:Acene-thiophenes compounds have been used successfully as active materials in thin-film transistors and photodetectors. This work aims at obtaining an adequate theoretical framework to accurately characterize the optical and electronic properties of two such compounds: NaT2 and NaT3. This is done by comparing the results of simulations with experimental absorption spectra. Basis size effects are investigated as well as the role of intramolecular vibrations in the simulated spectra. It is shown that the most important feature of a DFT calculation is the appropriate selection of long-range corrected functionals, which allows for the accurate description of the first absorption band of these molecules.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
de Sousa LE,Mamiya AA,Kjelstrup-Hansen J,da Silva Filho DAdoi
10.1007/s00894-017-3241-zsubject
Has Abstractpub_date
2017-02-01 00:00:00pages
52issue
2eissn
1610-2940issn
0948-5023pii
10.1007/s00894-017-3241-zjournal_volume
23pub_type
杂志文章abstract：:The design of stable and inexpensive artificial enzymes with potent catalytic activity is a growing field in peptide science. The first step in this design process is to understand the key factors that can affect the conformational preference of an enzyme and correlate them with its catalytic activity. In this work, m...
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