Theoretical study of long oligothiophene dications: Bipolaron vs polaron pair vs triplet state

Article Abstract:

Density functional theory (DFT) at the B3LYP/6-31G(d) level is applied to study the singlet and triplet states of the series of oligothiophene dications. The results have shown that the triplet state is of lesser or equal stability compared to the singlet for every oligothiophene dication and evidence is provided for a preference for the polaron pair over the bipolaron electronic state for long oligothiophene dications.

Electric properties, Density functionals, Density functional theory, Thiophene

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Polaron formation and hopping conduction in hyperbranched polymers: a theoretical approach

Article Abstract:

The creation of hyper-branched polymers and their conduction characteristics from a hypothetical and numerical angle is discussed. The use of a hyper-branched triarylamines as connecting factors to improve the mobility of gaps in conducting polymers is recommended.

Polymers

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Detecting protein-protein interactions by isotope-edited infrared spectroscopy: A numerical approach

Article Abstract:

A theoretical and numerical analysis of the vibrational coupling between isotope edited infrared spectroscopy is presented. The ion channel formed by the Gramicidin A dimer is used for possible detection and characterization of protein-protein interaction.

Usage, Protein research, Infrared spectroscopy, Gramicidins

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