IOData A python library for reading, writing, and converting computational chemistry file formats and generating input files

von Verstraelen, Toon
Veröffentlicht in: Journal of computational chemistry (2021)

Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units

von Hernández-Esparza, Raymundo
Veröffentlicht in: Journal of computational chemistry (2014)