title: Communication: An approximation to Bader's topological atom.
abstract: A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally efficient alternative to Bader's Quantum Theory of Atoms in Molecules (QTAIM) partitioning of the physical space for large-scale routine calculations. The new fuzzy scheme provides atomic charges, delocalization indices, and molecular energy components very close to those obtained using QTAIM. The method is flexible enough to either ignore the presence of spurious non-nuclear attractors or to readily incorporate them by introducing additional fuzzy Voronoi cells.
authors: Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, 17071 Girona, Spain.
authors: Pedro
authors: P
authors: Salvador
authors: Eloy
authors: E
authors: Ramos-Cordoba