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Quantum molecular similarity measures and the n-dimensional representation of a molecular set: phenyldimethylthiazines

✍ Scribed by Ramon Carbó; Bianca Calabuig

Book ID
113257581
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
950 KB
Volume
254
Category
Article
ISSN
0166-1280

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✍ Miquel Solà; Jordi Mestres; Josep M. Oliva; Miquel Duran; Ramon Carbó 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 975 KB

Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selected series of molecules with the same number of electrons. It is found that quantum molecular overlap self-similarity measures can be used to estimate the concentration of electronic charge in molecul