Digital navigation of energy–structure–function maps for hydrogen-bonded porous molecular crystals

Chengxi Zhao; Linjiang Chen; Yu Che; Zhongfu Pang; Xiaofeng Wu; Yunxiang Lu; Honglai Liu; Graeme M. Day; Andrew I. Cooper

doi:10.1038/s41467-021-21091-w

Nature Communications (Feb 2021)

Digital navigation of energy–structure–function maps for hydrogen-bonded porous molecular crystals

Chengxi Zhao,
Linjiang Chen,
Yu Che,
Zhongfu Pang,
Xiaofeng Wu,
Yunxiang Lu,
Honglai Liu,
Graeme M. Day,
Andrew I. Cooper

Affiliations

Chengxi Zhao: Key Laboratory for Advanced Materials and School of Chemistry and Molecular Engineering, East China University of Science and Technology
Linjiang Chen: Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory and Department of Chemistry, University of Liverpool
Yu Che: Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory and Department of Chemistry, University of Liverpool
Zhongfu Pang: Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory and Department of Chemistry, University of Liverpool
Xiaofeng Wu: Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory and Department of Chemistry, University of Liverpool
Yunxiang Lu: Key Laboratory for Advanced Materials and School of Chemistry and Molecular Engineering, East China University of Science and Technology
Honglai Liu: Key Laboratory for Advanced Materials and School of Chemistry and Molecular Engineering, East China University of Science and Technology
Graeme M. Day: Computational Systems Chemistry, School of Chemistry, University of Southampton
Andrew I. Cooper: Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory and Department of Chemistry, University of Liverpool

DOI: https://doi.org/10.1038/s41467-021-21091-w
Journal volume & issue: Vol. 12, no. 1
pp. 1 – 11

Abstract

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Energy–structure–function (ESF) maps can facilitate functional materials discovery. Here the authors provide a protocol for the digital navigation of ESF maps, as demonstrated for hydrogen-bonded organic frameworks constructed from triptycene- and spiro-biphenyl-based molecular building block.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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