Establishing a theoretical understanding of chirality-induced spin selectivity (CISS) in molecular systems, bridging the gap between models and experimental observations, remains challenging. Here, the authors employ ab initio methods to develop a multi-orbital Hubbard model for photoinduced electron transfer, revealing that electron-vibration coupling significantly influences spin polarization, offering insights into the CISS mechanism’s underlying dynamics.
- D. K. Andrea Phan Huu
- Arianna Cantarella
- Stefano Carretta
