203 citations · 728 across the 48 of their papers we have counts for
6 papers · 2 filters
Molecular polaritonics: Chemical Dynamics under strong Light-Matter Coupling
Tao E. Li, Bingyu Cui, Joseph E. Subotnik +1
Chemical manifestations of strong light-matter coupling have been recently subject of intense experimental and theoretical studies. Here we review the present status of this field.…
Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi's golden rule rate
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik
Under vibrational strong coupling (VSC), the formation of molecular polaritons may significantly modify the photo-induced or thermal properties of molecules. In an effort to unders…
Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik
Selectively exciting target molecules to high vibrational states is inefficient in the liquid phase, which restricts the use of IR pumping to catalyze ground-state chemical reactio…
On The Inclusion of One Double Within CIS and TD-DFT
Vishikh Athavale, Hung-Hsuan Teh, Joseph Subotnik
We present an improved approach for generating a set of optimized frontier orbitals (HOMO and LUMO) that minimizes the energy of one double configuration. We further benchmark the…
Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik
For a small fraction of hot CO2 molecules immersed in a liquid-phase CO2 thermal bath, classical cavity molecular dynamics simulations show that forming collective vibrational stro…
A Grid-free Approach for Simulating Sweep and Cyclic Voltammetry
Alec J. Coffman, Jianfeng Lu, Joseph E. Subotnik
We present a new computational approach to simulate linear sweep and cyclic voltammetry experiments that does not require a discretized grid in space to quantify diffusion. By usin…