abstracts
research papers
The existing pseudoatom databases (ELMAM, Invariom, UBDB and ELMAM2) enable structure refinement and estimation of electrostatic properties to be performed with the use of aspherical scattering factors computed from the transferable aspherical atom model (TAAM). Root-mean-square deviations and correlation coefficients from the reference theoretical and experimental models were used as a quantitative measure of the quality of the structural and electrostatic properties obtained from the individual databases.
abstracts
abstracts