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20172026
most citedCavity molecular dynamics simulations of vibrational polariton enhanced molecular nonlinear absorption

64 citations · 196 across the 23 of their papers we have counts for

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Showing 2021Show all

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physics.chem-ph2021

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…

physics.chem-ph2021

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…