Charge mobility in discotic liquid crystals

R Termine, A Golemme - International Journal of Molecular Sciences, 2021 - mdpi.com
Discotic (disk-shaped) molecules or molecular aggregates may form, within a certain
temperature range, partially ordered phases, known as discotic liquid crystals, which have …

Toward more efficient organic semiconductors: The relationship between morphology, charge transport, and photophysical properties

A Mohajeri, M Farmani - ACS Applied Electronic Materials, 2022 - ACS Publications
In recent years, materials science has been facing an electronics revolution due to the fast
progress in the development of organic semiconductors. In this context, the current study …

Morphological engineering of carbon-based materials: in the quest of efficient catalysts for overall water splitting

NL Dashti, A Mohajeri - International Journal of Hydrogen Energy, 2021 - Elsevier
This work attempts to optimize the catalytic activity of the carbon-based materials by
engineering their morphological structure. Several flake-like quantum dots with different …

Theoretical study on the structures, electronic properties, and aromaticity of thia [4] circulenes

S Hashimoto, R Kishi, K Tahara - New Journal of Chemistry, 2022 - pubs.rsc.org
The structures, electronic properties, and aromaticity of a series of thia [4] circulenes are
predicted using quantum chemical calculations. All the thia [4] circulenes studied adopt bowl …

Impact of molecular and packing structure on the charge-transport properties of hetero [8] circulenes

NN Karaush-Karmazin, GV Baryshnikov… - Journal of Materials …, 2021 - pubs.rsc.org
Hetero [8] circulenes have been shown to be potential charge transport materials in the field-
effect devices. In particular, the hole mobility of the octathia [8] circulene thin-film can reach …

Shedding light on static and dynamic hyperpolarizabilities of thia [7&8] circulenes, toward their NLO applications

N Kosar, K Ayub, MA Gilani, M Arshad… - Journal of Molecular …, 2022 - Springer
Herein, we examined the nonlinear optical properties of thia [7&8] circulenes (1–18).
Circulenes are the building blocks of various nanomaterials such as graphene, nanotubes …

Charge transport and optical absorption properties of dibenzocoronene tetracarboxdiimide based liquid crystalline molecules: a theoretical study

M Pavithrakumar, S Krishnan… - The Journal of Physical …, 2021 - ACS Publications
Structure, optical absorption, and charge transport properties of dibenzocoronene
tetracarboxdiimide (DCDI) based molecules were studied using electronic structure …

IR, UV-visible, NMR spectra and aromaticity of the covalent organic tetraoxa [8] circulene frameworks

N Karaush-Karmazin, G Baryshnikov, V Minaeva… - Computational and …, 2022 - Elsevier
In this paper, we explore the aromaticity, electronic, vibrational and NMR spectra of the
novel tetraoxa [8] circulene-based covalent organic frameworks which were first synthesized …

The design of push-pull substituted coronene molecules for optoelectronic applications

C Demir, A Üngördü - Materials Chemistry and Physics, 2023 - Elsevier
The optoelectronic and electronic properties of coronene ([6] circulene) and push-pull
coronene molecules were predicted by using different computational chemistry programs …

Synthesis, Structure, DFT Investigation, and In Silico Anticancer Activity of N‐(4‐Methoxyphenyl)‐N′‐Methyl Thiourea

N Benharkat, FT Baara, A Chouaih, Ş Atalay… - …, 2025 - Wiley Online Library
Abstract The molecule of N‐(4‐methoxyphenyl)‐N′‐methyl thiourea (NMTU) was
synthesized and characterized through FT‐IR, UV–vis, and 1H, 13C NMR analyses. Its …