Crystallographic structure refinement additive fuzzy density

Mezey, P.G. (1998) A crystallographic structure refinement approach using ab initio quality additive fuzzy density fragments. In Advances in Molecular Structure Research, Hargittai, M. and Hargittai, I. (Eds.), JAI Press, New York. [Pg.80]

A CRYSTALLOGRAPHIC STRUCTURE REFINEMENT APPROACH USING AB /N/T/O QUALITY ADDITIVE, FUZZY DENSITY FRAGMENTS... [Pg.115]

The crystallographic structure refinement approach suggested is based on the viability of a fuzzy and additive density fragmentation technique. Ultimately, the fundamental quantum mechanical properties of density functionals justify the fuzzy fragmentation procedure, and the very same fundamental properties also suggest new approaches to local electron density shape analysis. These possibilities have relevance both to crystallographic structure refinement as well as to a density-based interpretation of the chemical properties of functional groups and other local... [Pg.121]