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Solvent effects on the properties of hyperbranched polythiophenes

Author
Torras, J.; Zanuy, D.; Aradilla, D.; Aleman, C.
Type of activity
Journal article
Journal
Physical chemistry chemical physics
Date of publication
2016-08-11
Volume
18
Number
35
First page
24610
Last page
24619
DOI
https://doi.org/10.1039/C6CP04812A Open in new window
Project funding
Intelligent electronic skin
Repository
http://hdl.handle.net/2117/102515 Open in new window
URL
http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp04812a#!divAbstract Open in new window
Abstract
The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methodologies: (i) calculations on minimum energy conformations using an implicit solvation model in combination with density functional theory (DFT) or time-dependent DFT (TD-DFT) methods; (ii) hybrid QM/MM calculations, in which the solute and solvent molecules are re...
Citation
Torras, J., Zanuy, D., Aradilla, D., Aleman, C. Solvent effects on the properties of hyperbranched polythiophenes. "Physical chemistry chemical physics", 11 Agost 2016, vol. 18, núm. 35, p. 24610-24619.
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
IMEM-BRT - Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

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