Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal-Reference-Cited by-同舟云学术

Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal

Published:2022-05-29 Issue:22 Volume:144 Page:9893-9901
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Zhu Qiang¹²,Johal Jay³,Widdowson Daniel E.⁴^ORCID,Pang Zhongfu¹²,Li Boyu¹,Kane Christopher M.¹,Kurlin Vitaliy⁴,Day Graeme M.³^ORCID,Little Marc A.¹^ORCID,Cooper Andrew I.¹²^ORCID

Affiliation:

1. Materials Innovation Factory and Department of Chemistry, University of Liverpool, Liverpool L7 3NY, U.K.

2. Leverhulme Research Centre for Functional Materials Design, University of Liverpool, Liverpool L7 3NY, U.K.

3. Computational Systems Chemistry, School of Chemistry, University of Southampton, Southampton SO17 1BJ, U.K.

4. Computer Science, University of Liverpool, Liverpool L69 3BX, U.K.

Funder

Engineering and Physical Sciences Research Council

Royal Academy of Engineering

University of Liverpool

Leverhulme Research Centre for Functional Materials Design

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/jacs.2c02653

Reference56 articles.

1. Predicting crystal structures of organic compounds

2. Structure prediction of crystals, surfaces and nanoparticles

3. Modular and predictable assembly of porous organic molecular crystals

4. Predicted energy–structure–function maps for the evaluation of small molecule organic semiconductors

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