The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

The theories developed since the fifties to describe charge transport in molecular crystals
proved to be inadequate for the most promising classes of high mobility molecular …

This review introduces the development and application of a multiscale approach to assess
the charge mobility for organic semiconductors, which combines quantum chemistry, Kinetic …

The external reorganization energy for hole transport in naphthalene, anthracene, tetracene,
pentacene, and rubrene is computed using a polarizable force field. The importance of this …

A detail study was performed to get deeper understanding of fluorination impact on
intermolecular coupling and intermolecular interactions. Results showed that fluorine …

This review presents a summary of current understanding of the resistive switching materials
and devices which have inspired extraordinary interest all over the world. Although various …

A simplified model system is used to compute the rates of interfacial charge separation (CS)
and recombination (CS) in the P3HT/PCBM blend (poly (3-hexylthiophene) and [6, 6]-phenyl …

Charge transport is investigated in high‐mobility n‐channel organic field‐effect transistors
(OFETs) based on poly {[N, N′‐bis (2‐octyldodecyl)‐naphthalene‐1, 4, 5, 8‐bis …

Excitons in two-dimensional (2D) materials are tightly bound and exhibit rich physics. So far,
the optical excitations in 2D semiconductors are dominated by Wannier-Mott excitons, but …

Charge carrier mobility is an essential parameter providing control over the performance of
semiconductor devices fabricated using a variety of organic molecular materials. Recent …