Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules
Thomas A. Manz
Abstract
system provides an unambiguous and non-arbitrary falsifiable test of atomic population analysis methods. The HLY, ISA, MK, and RESP methods failed for this material.
Topics & Concepts
ConfluenceNet (polyhedron)Statistical analysisMoleculeComputer scienceChemistryStatisticsMathematicsProgramming languageGeometryOrganic chemistryChemical Thermodynamics and Molecular StructureComputational Drug Discovery MethodsHistory and advancements in chemistry