38 citations · 38 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2022
Symmetric Post-Transition-State Bifurcation Reactions with Berry Pseudo-Magnetic Fields
Zhen Tao, Tian Qiu, Joseph E. Subotnik
We investigate how the Berry force (i.e. the pseudo-magnetic force operating on nuclei as induced by electronic degeneracy and spin-orbit coupling (SOC)) might modify a post-transi…
physics.chem-ph2022★ 38 cited
Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings
Tao E. Li, Zhen Tao, Sharon Hammes-Schiffer
Molecular polaritons have become an emerging platform for remotely controlling molecular properties through strong light-matter interactions. Herein, a semiclassical approach is de…
physics.chem-ph2021
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…