Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB
Kunal Kumar Jha, Barbara Gruza, Aleksandra Sypko, Prashant Kumar, Michał Leszek Chodkiewicz, P.M. Dominiak
Abstract
) obtained for different atom types were greatly influenced by neighboring atom types, hybridization, geometrical strain in the ring system, and charges on the molecule. Contrary to previous findings, the atoms showing variable oxidation states and ions deviate from the linear dependence of monopole-derived charges on the expansion-contraction κ parameter.
Topics & Concepts
Extension (predicate logic)Cluster analysisAtom (system on chip)Statistical analysisComputer scienceMathematicsPsychologyStatisticsProgramming languageEmbedded systemHistory and advancements in chemistryMass Spectrometry Techniques and ApplicationsAdvanced Chemical Physics Studies