Read between the Molecules: Computational Insights into Organic Semiconductors | Zendy

Ganna Gryn’ova | Zendy; KunHan Lin | Zendy; Clémence Corminbœuf | Zendy

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Read between the Molecules: Computational Insights into Organic Semiconductors

Author(s) -

Ganna Gryn’ova,

KunHan Lin,

Clémence Corminbœuf

Publication year - 2018

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/jacs.8b07985

Subject(s) - chemistry , characterization (materials science) , key (lock) , field (mathematics) , perspective (graphical) , nanotechnology , intermolecular force , property (philosophy) , data science , management science , molecule , computer science , epistemology , artificial intelligence , organic chemistry , materials science , philosophy , computer security , mathematics , pure mathematics , economics

The performance and key electronic properties of molecular organic semiconductors are dictated by the interplay between the chemistry of the molecular core and the intermolecular factors of which manipulation has inspired both experimentalists and theorists. This Perspective presents major computational challenges and modern methodological strategies to advance the field. The discussion ranges from insights and design principles at the quantum chemical level, in-depth atomistic modeling based on multiscale protocols, morphological prediction and characterization as well as energy-property maps involving data-driven analysis. A personal overview of the past achievements and future direction is also provided.

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