Complexity and chirality indices for molecular informatics: differential geometry approach

A.V. Luzanov, D. Nerukh

    Research output: Contribution to journalArticlepeer-review


    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 determined 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.
    Original languageEnglish
    Pages (from-to)55-64
    Number of pages10
    JournalFunctional Materials
    Issue number1
    Publication statusPublished - 2005


    • chirality
    • molecular kinematics
    • Hamiltonian matrix


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