203 citations · 1.7k across the 77 of their papers we have counts for
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physics.chem-ph2023
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li +3
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical syst…
physics.chem-ph2023★ 14 cited
Electronic Born-Oppenheimer Approximation in Nuclear-Electronic Orbital Dynamics
Tao E. Li, Sharon Hammes-Schiffer
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electron…