Researchers at Rice University have made a meaningful advance in the simulation of molecular electron transfer—a fundamental process underpinning countless physical, chemical and biological processes. The study, published in Science Advances, details the use of a trapped-ion quantum simulator to model electron transfer dynamics with unprecedented tunability, unlocking new opportunities for scientific exploration in fields ranging from molecular electronics to photosynthesis.

Electron transfer, critical to processes such as cellular respiration and energy harvesting in plants, has long posed challenges to scientists due to the complex quantum interactions involved. Current computational techniques often fall short of capturing the full scope of these processes. The multidisciplinary team at Rice, including physicists, chemists and biologists, addressed these challenges by creating a programmable quantum system capable of independently controlling the key factors in electron transfer: donor-acceptor energy gaps, electronic and vibronic couplings and environmental dissipation.

Using an ion crystal trapped in a vacuum system and manipulated by laser light, the researchers demonstrated the ability to simulate real-time spin dynamics and measure transfer rates across a range of conditions. The findings not only validate key theories of quantum mechanics but also pave the way for novel insights into light-harvesting systems and molecular devices.