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Solvent effects on the properties of hyperbranched polythiophenes

Autor
Torras, J.; Zanuy, D.; Aradilla, D.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Physical chemistry chemical physics
Data de publicació
2016-08-11
Volum
18
Número
35
Pàgina inicial
24610
Pàgina final
24619
DOI
https://doi.org/10.1039/C6CP04812A Obrir en finestra nova
Projecte finançador
Piel electrónica inteligente
Repositori
http://hdl.handle.net/2117/102515 Obrir en finestra nova
URL
http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp04812a#!divAbstract Obrir en finestra nova
Resum
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...
Citació
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.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants

Arxius