Complexity and chirality indices for molecular informatics: differential geometry approach

• Veröffentlicht in: Functional Materials
• Datum: 2005
• Hauptverfasser: Luzanov, A.V., Nerukh, D.
• Format: Artikel
• Sprache: Englisch
• Veröffentlicht: НТК «Інститут монокристалів» НАН України 2005
• Online Zugang: https://nasplib.isofts.kiev.ua/handle/123456789/139748
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Zitieren: Complexity and chirality indices for molecular informatics: differential geometry approach / A.V. Luzanov, D. Nerukh // Functional Materials. — 2005. — Т. 12, № 1. — С. 55-63. — Бібліогр.: 35 назв. — англ.

Novel molecular complexity measures are designed based on the quantum molecular kinematics. The Hamiltonian matrix constructed in a quasi-topological approximation describes the temporal evolution of the modelled electronic system and determines the time derivatives for the dynamic quantities. This...