Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis
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DOI: 10.1021/acs.jcim.2c00145
Abstract: The multipole model (MM) uses an aspherical approach to describe electron density and can be used to interpret data from X-ray diffraction in a more accurate manner than using the spherical approximation. The MATTS (multipolar… read more here.
Keywords: topology; density; atom types; data bank ... See more keywords