Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors-Reference-Cited by-同舟云学术

Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors

Published:2022 Issue:3 Volume:7 Page:294-305
ISSN:2058-9689
Container-title:Molecular Systems Design & Engineering
language:en
Short-container-title:Mol. Syst. Des. Eng.

Author:

Reisjalali Maryam¹^ORCID,Manurung Rex¹,Carbone Paola²^ORCID,Troisi Alessandro¹^ORCID

Affiliation:

1. Department of Chemistry, University of Liverpool, Crown St, L69 7ZD, Liverpool, UK

2. Department of Chemical Engineering and Analytical Science, Oxford Road, M13 9PL, Manchester, UK

Abstract

A model of semiconducting polymers where the conjugated portion is described with atomistic detail and the alkyl side chains are approximated with a coarse grain potential is very promising for the molecular design of new polymeric materials.

Funder

H2020 European Research Council

Leverhulme Trust

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomedical Engineering,Chemical Engineering (miscellaneous),Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2022/ME/D1ME00165E

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2. High transconductance organic electrochemical transistors

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5. Low band gap diketopyrrolopyrrole-based small molecule bulk heterojunction solar cells: influence of terminal side chain on morphology and photovoltaic performance

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