Theoretical studies on benzonitrile-carbazole-based pure organic molecules with room-temperature phosphorescence

Theoretical studies on benzonitrile-carbazole-based pure organic molecules with room-temperature phosphorescence

Herein we employ density functional theory (DFT) and linear response time-dependent density functional theory (LR-TDDFT) together with our own n-layered integrated molecular orbital and molecular mechanics (ONIOM)-based quantum mechanical/molecular mechanics (QM/MM) methods to study the room-tempera...

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Bibliographic Details
Main Authors: Wen-Kai Chen, Jing-Yao Kang, Yan-Jiang Wang, Yuan-Jun Gao, Yanli Zeng
Format: Article
Language:English
Published: Elsevier 2025-04-01
Series:Next Materials
Subjects:
Room-temperature phosphorescence
Pure organic molecules
TDDFT
Excited state
ISC
Mechanism
Online Access:http://www.sciencedirect.com/science/article/pii/S294982282400248X
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