Journal
NATURE COMMUNICATIONS
Volume 12, Issue 1, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41467-021-21091-w
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Funding
- Leverhulme Trust via the Leverhulme Research Centre for Functional Materials Design
- China Scholarship Council [201806740038]
- National Natural Science Foundation of China [91834301, 51621002]
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Energy-structure-function (ESF) maps can facilitate the discovery of functional materials by predicting stable crystalline arrangements and functions of interest. The authors demonstrate a digital navigation protocol for ESF maps in the context of hydrogen-bonded organic frameworks constructed from triptycene- and spiro-biphenyl-based molecular building blocks.
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. 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.
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