Exploring what prompts ITIC to become a superior acceptor in organic solar cell by combining molecular dynamics simulation with quantum chemistry calculation

2017 ◽  
Vol 19 (46) ◽  
pp. 31227-31235 ◽  
Author(s):  
Qing-Qing Pan ◽  
Shuang-Bao Li ◽  
Ying-Chen Duan ◽  
Yong Wu ◽  
Ji Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solar Cell ◽  
Quantum Chemistry ◽  
Organic Solar Cell ◽  
Microscopic Analysis ◽  
Dynamics Simulation ◽  
Charge Transfer Process ◽  
Quantum Chemistry Calculation ◽  
Chemistry Calculation ◽  
Quantum Chemistry Method

A comparison on charge transfer process in OSC between non-fullerene electron acceptor ITIC and PC71BM was taken by microscopic analysis based on the molecular dynamics and quantum chemistry method.

Towards red-light o-carborane derivatives with both aggregation induced emission and thermally activated delayed fluorescence combining quantum chemistry calculation with molecular dynamics simulation

2019 ◽  
Vol 7 (9) ◽  
pp. 2699-2709 ◽  
Author(s):  
Ying-Chen Duan ◽  
Ying Gao ◽  
Yun Geng ◽  
Yong Wu ◽  
Guo-Gang Shan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Red Light ◽  
Delayed Fluorescence ◽  
Dynamics Simulation ◽  
Quantum Chemistry Calculation ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Chemistry Calculation

We investigated a series of o-carborane derivatives and designed new red-light derivatives by combining DFT with MD simulation. The reason of their TADF was explored and the AIE property was analyzed in water, crystal and film surroundings.

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

1998 ◽  
Vol 102 (24) ◽  
pp. 4694-4702 ◽  
Author(s):  
Grant D. Smith ◽  
Chakravarthy Ayyagari ◽  
Richard L. Jaffe ◽  
Matthew Pekny ◽  
Aaron Bernarbo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Simulation Study ◽  
Dynamics Simulation
Sign in / Sign up

Export Citation Format

Share Document