Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation

The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns o...

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Autores principales: Scherlis, D.A., Fattebert, J.-L., Marzari, N.
Formato: Artículo publishedVersion
Publicado: 2006
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