Molecular fragment shape variation index for functional groups and the holographic properties of electron density

DOI10.1007/S10910-011-9938-9zbMath1243.92059OpenAlexW2062170476MaRDI QIDQ427467

Paul G. Mezey

Publication date: 13 June 2012

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-011-9938-9

zbMATH Keywords

molecular similarityreactivityfragment similarityholographic electron density theoremconformational variationselectronic excited statestransition structures

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (2)

Fragment shape variation index for periodicity deficiency and gradual changes of internal coordinates along linear polymers ⋮ Computation of the molecular shapes' similarity and diversity using USR method and general shape index

Cites Work

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• A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methods
• Macromolecular density matrices and electron densities with adjustable nuclear geometries
• The holographic principle for latent molecular properties

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