Statistical analysis of quantum chemical data using generalized XML/CML archives for the derivation of molecular design rules

Abstract

In this work we describe a highly automated procedure ('workflow') for the analysis of electronic and molecular structure data obtained from quantum chemical computations. The data generated as part of this workflow are archived in an XML/CML database. These data are processed by means of statistical analysis. This production and analysis machinery is applied towards the interference of dependencies between the electron delocalization and the properties of functionalized linearly π-conjugated compounds. This information is the source for the generation of rules or knowledge applicable in the rational design of functional materials. © Schweizerische Chemische Gesellschaft.