Zhao, Chengxi, Chen, Linjiang, Che, Yu 
ORCID: 0000-0002-8589-6795, Pang, Zhongfu, Wu, Xiaofeng ORCID: 0000-0001-5549-8836, Lu, Yunxiang, Liu, Honglai, Day, Graeme M and Cooper, Andrew I ORCID: 0000-0003-0201-1021
(2021)
Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals.
NATURE COMMUNICATIONS, 12 (1).
817-.
|
Text
Nature Commun 2021.pdf - Published version Download (3MB) | Preview |
Abstract
Energy-structure-function (ESF) maps can aid the targeted discovery of porous molecular crystals by predicting the stable crystalline arrangements along with their functions of interest. Here, we compute ESF maps for a series of rigid molecules that comprise either a triptycene or a spiro-biphenyl core, functionalized with six different hydrogen-bonding moieties. We show that the positioning of the hydrogen-bonding sites, as well as their number, has a profound influence on the shape of the resulting ESF maps, revealing promising structure-function spaces for future experiments. We also demonstrate a simple and general approach to representing and inspecting the high-dimensional data of an ESF map, enabling an efficient navigation of the ESF data to identify 'landmark' structures that are energetically favourable or functionally interesting. This is a step toward the automated analysis of ESF maps, an important goal for closed-loop, autonomous searches for molecular crystals with useful functions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | 7 Affordable and Clean Energy |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 09 Feb 2021 16:48 |
| Last Modified: | 15 Mar 2024 10:07 |
| DOI: | 10.1038/s41467-021-21091-w |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3115379 |
Dimensions
Dimensions
