Shi‐Bo Cheng

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

Abstract 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)....

Electron-Reservoir Multiple Bond in RhC– for Dinitrogen Cleavage

Abstract Multiple bonds involving the main-group element represent a prominent class of interactions whose formation and cleavage involve substantial electron redistribution, yet its functional role in redox processes remains unexplored. Herein, we identify a triple-bond characte...