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“Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties
This work demonstrates that “freedom of design” is a fundamental and emergent property of chemical compound space. Such intrinsic flexibility enables rational design of distinct molecules sharing an array of targeted quantum-mechanical properties.
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- Award ID(s):
- 1945676
- PAR ID:
- 10585305
- Publisher / Repository:
- Chemical Science (RSC)
- Date Published:
- Journal Name:
- Chemical Science
- Volume:
- 14
- Issue:
- 39
- ISSN:
- 2041-6520
- Page Range / eLocation ID:
- 10702 to 10717
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
-
Accepted Manuscript
- Journal Article:
- https://doi.org/10.1039/D3SC03598K
