Author

Yi-Bin Yang

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Open access Oct 2026

Theoretical insights into the thermally activated delayed fluorescence of pyridazine derivatives: balancing twist and charge-transfer character

In this work, a systematic theoretical study of 4,5,6-triphenylpyridazine-3-carbonitrile-based (TPPz-based) donor–acceptor molecules reveals that donor steric bulk critically controls molecular planarity and excited-state properties. The moderately bulky electron-donating 4-(bis(4-(tert-butyl)phenyl)amino)phenyl (BPA)...

Yan Liu, Shu-Hua Ma, Yuan-Yuan Yang et al. · RSC Advances · 0 citations

Sep 2026

Theoretical Investigation of OH Adsorbed Activity of Single Atom‐Decorated Graphene by Density Functional Theory

Based on first‐principles density functional theory (DFT) calculations, this work systematically investigates single‐atom catalysts (TM‐N 3 C, TM = Fe, Co, and Ni) for OER applications. Fe‐N 3 C is identified as a promising multifunctional catalyst. Electronic structure analysis reveals that the spin‐polarized...

Yi-Bin Yang, Yu-Hao Zhang, Qi-Chao Qu et al. · ChemistrySelect · 0 citations