Yu-Xiang Bu

Dual Machine-Learning Prediction of Excited-State Energetics from Ground-State Descriptors and Its Implication on Intramolecular Singlet Fission in Dimeric Chromophores.

Accurately describing excited-state (ES) properties in large condensed-phase systems remains challenging due to structural flexibility and the limited scalability of quantum methods, both crucial for understanding photo-functional processes such as singlet fission (SF). Traditional approaches often struggle to link mac...