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Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme
Author(s) -
De Vleeschouwer Freija,
Geerlings Paul,
De Proft Frank
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600402
Subject(s) - property (philosophy) , cover (algebra) , front cover , boundary (topology) , scheme (mathematics) , computer science , theoretical computer science , chemistry , mathematics , engineering , mechanical engineering , mathematical analysis , philosophy , epistemology
The front cover artwork is provided by the General Chemistry group of the Free University of Brussels. The image shows how information gathered from single‐property optimizations can be exploited to effectively, efficiently, and rationally design novel compounds with multiple desired properties, especially when constraints are applicable. Read the full text of the Concept at 10.1002/cphc.201501189.