Jijun Zhao

Determining the Partial Molar Volume of the Hydrated Electron from First-Principles Simulated Solution Volumes

Abstract The microscopic solvation structure of the hydrated electron remains difficult to characterize directly despite extensive experimental and theoretical efforts. The partial molar volume,V¯e−, provides an indirect thermodynamic probe, but quantitative agreement with experi...

Ultrafast Core–Shell Spin Transfer and Spin-Selective Relaxation in an Endohedral Cage Cluster

Abstract Ultrafast optical control of spin states offers a promising route to molecular-scale magnetic manipulation, yet the mechanisms of laser-driven spin dynamics in atomically precise clusters remain poorly understood. Here, we investigate the ultrafast spin dynamics of the e...

Termination-DependentSynchronous Tuning of Bright-and Dark-Exciton Radiative Lifetimes in Fullerene-Based C36-2D Heterostructures

Abstract Excitons play a central role in optoelectronic, quantum-information, and energy conversion processes, and understanding their radiative recombination behavior is essential for exciton regulation in low-dimensional materials. Here, we employed density functional theory an...