Intermolecular 3D-MoRSE Descriptors for Fast and Accurate Prediction of Electronic Couplings in Organic Semiconductors.
J Chem Inf Model
; 63(16): 5089-5096, 2023 08 28.
Article
em En
| MEDLINE
| ID: mdl-37566518
ABSTRACT
The theoretical rational design of organic semiconductors faces an obstacle in that the performance of organic semiconductors depends very much on their stacking and local morphology (for example, phase domains), which involves numerous molecules. Simulation becomes computationally expensive as intermolecular electronic couplings have to be calculated from density functional theory. Therefore, developing fast and accurate methods for intermolecular electronic coupling estimation is essential. In this work, by developing a series of new intermolecular 3D descriptors, we achieved fast and accurate prediction of electronic couplings in both crystalline and amorphous thin films. Three groups of developed descriptors could perform faster and higher accuracy prediction on electronic couplings than the most advanced state-of-the-art descriptors. This work paves the way for large-scale simulations, high-throughput calculations, and screening of organic semiconductors.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Semicondutores
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article