Rendering of quantum topological atoms and bonds

M. Rafat, M. Devereux, P. L A Popelier

    Research output: Contribution to journalArticlepeer-review


    In this article, we describe and apply an algorithm that visualizes atoms and bonds in molecules and van der Waals complexes, based on the topology of the electron density. The theory of quantum chemical topology defines both atoms and bonds via a single consistent procedure, and enables the association of an atomic shape with an atomic property (charge, dipole moment, volume, ...). Special attention is paid to the bridging of gaps arising in interatomic surfaces, in the presence of ring critical points or high ellipticity. This algorithm, in conjunction with the graphical user interface of the computer program MORPHY enables robust and efficient rendering of complicated interatomic surfaces, as found in larger systems. © 2005 Elsevier Inc. All rights reserved.
    Original languageEnglish
    Pages (from-to)111-120
    Number of pages9
    JournalJournal of Molecular Graphics and Modelling
    Issue number2
    Publication statusPublished - Oct 2005


    • Atoms
    • Atoms in molecules
    • Bonds
    • Electron density
    • Graphical user interface
    • Interatomic surface
    • Quantum chemical topology


    Dive into the research topics of 'Rendering of quantum topological atoms and bonds'. Together they form a unique fingerprint.

    Cite this