Ultrafast energy transfer in x-ray-irradiated biological matter

Objective

Irradiation of matter leads to ionization or excitation of atoms and molecules, with subsequent relaxation processes determining how and where energy is deposited. Understanding these mechanisms is essential for technologies that require precise control of energy conversion and deposition. Recently, non-local energy transfer processes—most notably Interatomic Coulombic Decay (ICD)—have gained attention for their central role in radiation-induced damage to biological systems. While ICD is well established as an ultrafast low-energy transfer pathway, recent studies suggest that even larger amounts of energy can be transferred to the environment. This project will explore such high-energy transfer in biological matter and identify the conditions under which it is efficient. The focus is on divalent metal cations (Mg²⁺, Ca²⁺, Zn²⁺) which are vital to biological function, and how they release energy to their aqueous environment after core-level ionization. To study this, state-of-the-art ab initio quantum-mechanical approaches for electronic decay will be extended to include relativistic effects, benchmarked against experimental x-ray and electron spectra, and systematically tested to reveal the strengths and limitations of current theoretical tools. The outcome will be new computational strategies that enable predictions of energy transfer at the molecular scale with unprecedented accuracy. By combining novel method and code development with large-scale high-performance simulations, the project bridges fundamental theory with real-world observations. Collaborations with leading European experimental groups will ensure rapid validation and broad dissemination of results. Beyond advancing our understanding of radiation effects on biological matter at the microscopic level, the project will foster the fellow’s scientific independence and open new avenues for controlling energy deposition in biology and technological applications.