With the support of the Macromolecular, Supramolecular, and Nanochemistry program in the Division of Chemistry, Professors Hans Lischka of Texas Tech University and Miklos Kertesz of Georgetown University will develop and apply high-level computational methods to elucidate new design principles for the technologically important area of novel carbon nano-aggregates, which are crucial for the development of organic semiconductors for quantum devices, spintronics and biosensors. The work will focus on the discovery of new open shell multiradical polycyclic aromatic hydrocarbons (PAHs), their accurate characterization, and their association mechanisms in complex environments relevant for the understanding of the formation of carbon nanoparticles. For this purpose, combinations of highly innovative theoretical multireference methods available in the COLUMBUS program system of the Lischka group and artificial intelligence (AI) approaches will be applied together with the comprehensive chemical expertise of the Kertesz group. These investigations will lead to important expertise for the control and tuning of spin properties of PAH aggregates leading to the prediction of magnetic, optical and transport properties of new semiconductor materials. These computational technologies will provide new scientific opportunities and will have the potential for significant societal impact. Educational aspects are emphasized at graduate and undergraduate levels with the long-term goal of contribu