Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01221
Abstract: A multiscale scheme (MLMS: Multi-Level Multi-Scale) to predict the ion mobility (μ) of amorphous organic semiconductors is proposed, which was successfully applied to the hole mobility predictions of 14 organic systems. An inverse relationship between… read more here.
Keywords: mobility; hole mobility; organic semiconductors; transfer coupling ... See more keywords
Hierarchical surface-modification of nano-Cu toward one pot H-transfer-coupling-cyclization-CO2 fixation tandem reactions.
Sign Up to like & getrecommendations! Published in 2024 at "Materials horizons"
DOI: 10.1039/d3mh01921g
Abstract: Fixation of CO2 into dihydroisobenzofuran derivatives has enormous applications in both production of natural products and antidepressant drugs, and reducing the green-house effect. However, the relatively complicated multi-step processes limit the further expansion of such… read more here.
Keywords: coupling cyclization; co2; transfer coupling; co2 fixation ... See more keywords