4.5 Article

A grid-based Bader analysis algorithm without lattice bias

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Improved grid-based algorithm for Bader charge allocation

Edward Sanville et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Materials Science, Multidisciplinary

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman et al.

COMPUTATIONAL MATERIALS SCIENCE (2006)

Article Chemistry, Multidisciplinary

An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function

NOJ Malcolm et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Chemistry, Multidisciplinary

An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY

NOJ Malcolm et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Chemistry, Multidisciplinary

Numerical computation of critical properties and atomic basins from three-dimensional grid electron densities

C Katan et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2003)

Article Chemistry, Multidisciplinary

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

F De Proft et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Article Chemistry, Physical

A fast algorithm to compute atomic charges based on the topology of the electron density

PLA Popelier

THEORETICAL CHEMISTRY ACCOUNTS (2001)