Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery.

Chemical Science
Chi Y. ChengGraeme Day

Abstract

Computational methods, including crystal structure and property prediction, have the potential to accelerate the materials discovery process by enabling structure prediction and screening of possible molecular building blocks prior to their synthesis. However, the discovery of new functional molecular materials is still limited by the need to identify promising molecules from a vast chemical space. We describe an evolutionary method which explores a user specified region of chemical space to identify promising molecules, which are subsequently evaluated using crystal structure prediction. We demonstrate the methods for the exploration of aza-substituted pentacenes with the aim of finding small molecule organic semiconductors with high charge carrier mobilities, where the space of possible substitution patterns is too large to exhaustively search using a high throughput approach. The method efficiently explores this large space, typically requiring calculations on only ∼1% of molecules during a search. The results reveal two promising structural motifs: aza-substituted naphtho[1,2-a]anthracenes with reorganisation energies as low as pentacene and a series of pyridazine-based molecules having both low reorganisation energies and ...Continue Reading

References

Jul 27, 2006·Journal of the American Chemical Society·Edward F ValeevJean-Luc Brédas
Jan 26, 2007·Journal of the American Chemical Society·Michael Winkler, K N Houk
Aug 19, 2011·Nature Communications·Anatoliy N SokolovAlán Aspuru-Guzik
Aug 1, 2009·Journal of Applied Crystallography·Saulius GražulisArmel Le Bail
Aug 4, 2012·Physical Chemistry Chemical Physics : PCCP·Harald Oberhofer, Jochen Blumberger
Nov 23, 2013·Chemical Society Reviews·Sarah L Price
Mar 21, 2013·The Journal of Physical Chemistry Letters·Fruzsina GajdosJochen Blumberger
Dec 31, 2015·Journal of Chemical Theory and Computation·David H CaseGraeme M Day
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Sep 24, 2016·The Journal of Physical Chemistry Letters·Christoph SchoberHarald Oberhofer
Nov 5, 2016·Physical Chemistry Chemical Physics : PCCP·Jonas Nyman, Graeme M Day
Mar 23, 2017·Nature·Angeles PulidoGraeme M Day
Jun 24, 2017·Chemical Reviews·Harald OberhoferJochen Blumberger
Dec 6, 2017·Advanced Materials·Graeme M Day, Andrew I Cooper
Dec 10, 2017·The Journal of Chemical Physics·Antoine CarofJochen Blumberger
Apr 21, 2018·Chemical Science·Félix MusilMichele Ceriotti
Mar 1, 2019·Journal of Chemical Theory and Computation·David McDonaghGraeme M Day
May 24, 2019·Journal of Chemical Information and Modeling·Robert SchmidtMatthias Rarey
Aug 28, 2019·Nature Communications·Samuele GianniniJochen Blumberger

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Citations

Apr 25, 2021·Nature Communications·Christian KunkelKarsten Reuter
Oct 27, 2020·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Scott M WoodleyR Catlow
Sep 4, 2020·The Journal of Physical Chemistry. a·Olga EgorovaGraeme M Day

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Software Mentioned

CSP
Global Lattice Energy Explorer ( GLEE )
GAUSSIAN09
WH5A
ADF
SMILES

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