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Document type:
Zeitschriftenaufsatz 
Author(s):
Rinderle, M.; Kaiser, W.; Mattoni, A.; Gagliardi, A. 
Title:
Machine Learned Charge Transfer Integrals for Multiscale Simulations in Organic Thin Films 
Abstract:
Gaining insight into structure-property relations is a key factor for the development of organic electronics. We present a multiscale framework for charge carrier mobilities in organic thin films empowered by machine learned charge transfer integrals. The choice of the molecular representation is crucial for accurate and sensitive predictions. Using pentacene thin films, we investigate kernel based algorithms and systematically compare representations ranging from system-specific geometric to Co...    »
 
Journal title:
J. Phys. Chem. C 2020, XXXX, XXX, XXX-XXX 2020-07 
Year:
2020 
Year / month:
2020-07 
Quarter:
3. Quartal 
Month:
Jul 
Pages contribution:
1-34 
Language:
en 
Fulltext / DOI:
Publisher:
American Chemical Society ACS