Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials

V Bhat, CP Callaway, C Risko - Chemical Reviews, 2023 - ACS Publications
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Mechanical properties of organic semiconductors for stretchable, highly flexible, and mechanically robust electronics

SE Root, S Savagatrup, AD Printz, D Rodriquez… - Chemical …, 2017 - ACS Publications
Mechanical deformability underpins many of the advantages of organic semiconductors. The
mechanical properties of these materials are, however, diverse, and the molecular …

The Z1+ package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems

M Kröger, JD Dietz, RS Hoy, C Luap - Computer Physics Communications, 2023 - Elsevier
This paper describes and provides Z1+, the successor of the Z-and Z1-codes for topological
analyses of mono-and polydisperse entangled linear polymeric systems, in the presence or …

Comparison of methods for determining the mechanical properties of semiconducting polymer films for stretchable electronics

D Rodriquez, JH Kim, SE Root, Z Fei… - … applied materials & …, 2017 - ACS Publications
This paper describes a comparison of two characterization techniques for determining the
mechanical properties of thin-film organic semiconductors for applications in soft electronics …

Challenges in multiscale modeling of polymer dynamics

Y Li, BC Abberton, M Kröger, WK Liu - Polymers, 2013 - mdpi.com
The mechanical and physical properties of polymeric materials originate from the interplay of
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …

Rheology of ring polymer melts: From linear contaminants to ring-linear blends

JD Halverson, GS Grest, AY Grosberg, K Kremer - Physical review letters, 2012 - APS
Ring polymers remain a challenge to our understanding of polymer dynamics. Experiments
are difficult to interpret because of the uncertainty in the purity and dispersity of the sample …

Load-bearing entanglements in polymer glasses

C Bukowski, T Zhang, RA Riggleman, AJ Crosby - Science Advances, 2021 - science.org
Through a combined approach of experiment and simulation, this study quantifies the role of
entanglements in determining the mechanical properties of glassy polymer blends. Uniaxial …

Novel molecular-level insight into the self-healing behavior and mechanism of polyurethane-urea elastomer based on a noncovalent strategy

J Chen, C Li, H Jia, Z Shen, R Zhao, T Su… - …, 2022 - ACS Publications
A larger number of studies successfully prepared various polymer materials with excellent
self-healing properties, but the study on the underlying self-healing mechanism remains …

Onsager transport coefficients and transference numbers in polyelectrolyte solutions and polymerized ionic liquids

KD Fong, J Self, BD McCloskey, KA Persson - Macromolecules, 2020 - ACS Publications
Electrolytes featuring negatively charged polymers, such as nonaqueous polyelectrolyte
solutions and polymerized ionic liquids, are currently under investigation as potential high …

Modeling of polymer structure and conformations in polymer nanocomposites from atomistic to mesoscale: A Review

A Karatrantos, N Clarke, M Kröger - Polymer reviews, 2016 - Taylor & Francis
Over the past two decades polymer nanocomposites have received tremendous interest
from industry and academia due to their advanced properties comparative to polymer …