Abstract Poly (3-alkylthiophenes)(P3ATs) particularly poly (3-hexylthiophene)(P3HT) have
vigorous tendency to crystallize into the ordered morphologies, thereby reflect the efficient …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Charge transport simulation can be a valuable tool to better understand, optimise and
design organic transistors (OTFTs), photovoltaics (OPVs), and light-emitting diodes (OLEDs) …

This article reviews the charge transport and photogeneration in bulk‐heterojunction solar
cells made from blend films of regioregular poly (3‐hexylthiophene)(RR‐P3HT) and …

Persistence length is commonly used to quantitatively describe the chain rigidity of
macromolecules, which represents an important structural parameter governing many …

The ability to predict the mechanical properties of organic semiconductors is of critical
importance for roll-to-roll production and thermomechanical reliability of organic electronic …

We develop a numerical and an analytical approach to estimate the persistence length lp
and mean-square end-to-end distance⟨ R 2⟩ of complex semiflexible polymers …

We outline a step-by-step protocol that incorporates a number of theoretical and
computational methodologies to evaluate the structural and electronic properties of π …

This paper describes the use of molecular dynamics (MD) to predict the nanoscale
morphology and thermomechanical behavior of three low-bandgap semiconducting …

Substantial enhancements in the efficiencies of bulk-heterojunction (BHJ) organic solar cells
(OSCs) have come from largely trial-and-error-based optimizations of the morphology of the …