Complexity and chirality indices for molecular informatics: differential geometry approach
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...
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| Date: | 2005 |
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| Main Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
НТК «Інститут монокристалів» НАН України
2005
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| Series: | Functional Materials |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/139748 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| Summary: | 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 allows to define the average quantum kinematic characteristics closely related to the curvatures of the electron paths, particularly, the torsion reflecting the chirality of the dynamic system. A special attention has been given to the computational scheme for this chirality measure. The calculations on realistic molecular systems demonstrate reasonable behaviour of the proposed molecular complexity indices. |
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