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  4. Integrating computational and experimental workflows for accelerated organic material discovery
 
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Integrating computational and experimental workflows for accelerated organic material discovery
File(s)
adma.202004831.pdf (2.21 MB)
Published version
Author(s)
Greenaway, Rebecca
Jelfs, Kim
Type
Journal Article
Abstract
Organic materials find application in a range of areas, including optoelectronics, sensing, encapsulation, molecular separations and photocatalysis. The discovery of materials is frustratingly slow however, particularly when contrasted to the vast chemical space of possibilities based on the near limitless options for organic molecular precursors. The difficulty in predicting the material assembly, and consequent properties, of any molecule is another significant roadblock to targeted materials design. There has been significant progress in the development of computational approaches to screen large numbers of materials, for both their structure and properties, helping guide synthetic researchers towards promising materials. In particular, artificial intelligence techniques have the potential to make significant impact in many elements of the discovery process. Alongside this, automation and robotics are increasing the scale and speed with which materials synthesis can be realised. In this progress report, the focus is on demonstrating the power of integrating computational and experimental materials discovery programmes, including both a summary of key situations where approaches can be combined and a series of case studies that demonstrate recent successes.
Date Issued
2021-03-18
Date Acceptance
2020-10-03
Citation
Advanced Materials, 2021, 33 (11), pp.1-19
URI
http://hdl.handle.net/10044/1/84604
URL
https://onlinelibrary.wiley.com/doi/10.1002/adma.202004831
DOI
https://www.dx.doi.org/10.1002/adma.202004831
ISSN
0935-9648
Publisher
Wiley
Start Page
1
End Page
19
Journal / Book Title
Advanced Materials
Volume
33
Issue
11
Copyright Statement
© 2021 The Authors. Advanced Materials published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and re-production in any medium, provided the original work is properly cited.
License URL
Attribution 4.0 International
Sponsor
The Royal Society
Commission of the European Communities
The Royal Society
The Royal Society
Identifier
https://onlinelibrary.wiley.com/doi/10.1002/adma.202004831
Grant Number
UF120469
758370
URF\R\180012
URF\R1\191432
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Multidisciplinary
Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Physics, Condensed Matter
Chemistry
Science & Technology - Other Topics
Materials Science
Physics
automation
high‐
throughput screening
materials discovery
prediction
automation
high-throughput screening
materials discovery
prediction
Nanoscience & Nanotechnology
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Date Publish Online
2021-02-09
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