Improved grid‐based algorithm for Bader charge allocation

By Edward Sanville, S. Kenny, Roger Smith, Graeme Henkelman. Journal of Computational Chemistry, 2007

3,703 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/69ff45ea75944f4fdf921f0509991df635994dd4

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. S. Smaalen
2. S. J. Prathapa
3. L. Palatinus
4. Edward Sanville
5. Graeme Henkelman

In Materials Chemistry

1. S. Smaalen
2. S. J. Prathapa
3. L. Palatinus
4. Edward Sanville
5. Graeme Henkelman
6. L. Farrugia

Citations in the corpus

• EDMA: a computer program for topological analysis of discrete electron densities (2012, background): “However, it was shown by Sanville et al. (2007) that this simple algorithm suffers from a bias: the atomic surfaces tend to align with special directions and planes in the grid.”