The properties as well as solid‐state structures, singlet fission, and organic field‐effect
transistor (OFET) performance of three tetrafluoropentacenes (1, 4, 8, 11: 10, 1, 4, 9, 10: 11 …

A comprehensive computational study is performed on model compounds based on 2, 1, 3-
benzochalcogenadiazoles and diketopyrrolopyrroles of A-π-A′-π-A architecture (A and A …

A series of novel hetero [n] circulenes of the first, second, and the third generation including
S and Se heteroatoms for n= 6, 7, 8, and 9 were theoretically designed. Their chemical and …

Nowadays graphene materials have attracted a considerable attention because of their
potential utilization as gas sensors, biosensors, or adsorbents. Doping or decorating the …

The synthesis, experimental and theoretical study of the novel air‐stable four adamantane‐
bearing dyes based on the trans‐epindolidione (EPI) and trans‐quinacridone (QA) cores are …

Derivatives of trifluorobiphenyl and 3, 6-di-tert-butylcarbazole were synthesised as potential
components of emitting layers of OLEDs. Molecular design of the compounds was …

A systematic theoretical study using density functional theory is presented to estimate the
structural, electronic and charge-transfer characteristics of representative 12 parent …

The optimal geometries and electronic structures of fifteen symmetric linear condensed bis-
benzothiadiazole derivatives were investigated using the density functional theory …

A computational study using density functional theory is reported for selected model aza [n]
circulenes (n= 6, 7, 8 and 9) and their derivatives consisting of pyrrole and benzene units …

A systematic theoretical study using density functional theory is presented to estimate the
structural, electronic, and charge-transfer characteristics of a symmetric fluorination of …