abstracts
abstracts
research papers
The construction and application of the generalized ELMAM2 databank of experimentally derived aspherical atom types are described. With this new database, it is possible to transfer multipolar parameters to proteins and various organic molecules within the limitation of the currently available atom types.
research papers
The multipolar electron distribution of the title compound was compared with a spherical-charge modelling of the atoms, bonding density and lone pairs.
research papers
Three charge-density models were tested against theoretical and experimental X-ray diffraction data and the resulting molecular dipole moments are compared.