Accelerating the Design of High-Energy-Density Hydrocarbon Fuels by Learning from the Data
In the ZINC20 database, with the aid of maximum substructure searches, common substructures were obtained from molecules with high-strain-energy and combustion heat values, and further provided domain knowledge on how to design high-energy-density hydrocarbon (HEDH) fuels. Notably, quadricyclane and...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-10-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/28/21/7361 |