Magnetic-exchange and Aromaticity Guidance for Pi-system spin Interaction Engineering

Exploiting quantum phenomena unlocks new possibilities for ultra-fast computing, secure communication, and high-precision measurement tools, such as those used in medical diagnostics, driving progress towards sustainable development that aligns with multiple goals of the United Nations 2030 Agenda. Significant experimental advances have recently expanded the library of molecular systems that display spin-based quantum effects, creating an urgent need for equally robust theoretical and computational models to interpret and guide these discoveries.The MAGPIE action will address this challenge by focusing on π-conjugated systems containing multiple spin centres (S@π), e.g., metalloporphyrins and nanographenes. These molecules combine tunable electronic delocalisation with strong, long-range magnetic interactions, making them ideal candidates for spintronics, quantum information processing, and nanoscale sensing. To fully exploit these systems, predictive frameworks are needed to link molecular structure to magnetic spin coupling. To achieve this, I will develop finely tuned computational methods and use aromaticity-based descriptors to predict spin coupling and transport in S@π systems. The approach integrates high-level simulations with conceptually intuitive frameworks, providing experimentally testable design rules for molecular devices. Collaborations with leading experimental groups will ensure that theoretical insights are validated and translated into measurable outcomes.This fellowship will consolidate my expertise in theoretical and computational chemistry while developing skills in data-driven approaches, interdisciplinary collaboration, and project management. By bridging fundamental understanding with practical design principles, MAGPIE will reinforce Europe’s leadership in sustainable, low-power quantum technologies and prepare me to contribute as an independent leader in this emerging field.