Application of the method of quantum-mechanical calculations allowed the determination of the reorganization energy of the molecules of tetracene and p-quaterphenyl and the estimation of the transfer rate integral between ...

Hole mobility of the layers built from two anthracene derivatives differing in the substitution of the central benzene ring, i.e. anthrone substituted with only one keto group and anthraquinone substituted with two keto ...

Quantum-chemical calculations indicate that the bond lengths in the anthraquinone anthracene backbone are shorter than the corresponding bonds in unsubstituted anthracene. The shape of the frontier molecular ...

Quantum-chemical density functional theorem (DFT) calculations indicate that the value of the reorganization energy indicates the possibility of efficient hole capture by the anthrone molecule during transport process ...