All the necessary input or post-processing files for reproducing the following publication:
polariton_lifetime_vsc/
- Li, T. E.; Nitzan, A.; Subotnik, J. E. Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi's golden rule rate. J. Chem. Phys. 2022, 156 (13), 134106.
CO2_laserPolariton/
- Li, T. E.; Nitzan, A.; Subotnik, J. E. Cavity Molecular Dynamics Simulations of Vibrational Polariton-Enhanced Molecular Nonlinear Absorption. J. Chem. Phys. 2021, 154 (9), 094124.
selective_excite_solute/
- Li, T. E.; Nitzan, A.; Subotnik, J. E. Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping. Nat. Commun., 2022, 13, 4203.
CO2_vib_relaxation/
- Li, T. E.; Nitzan, A.; Subotnik, J. E. Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations. Angew. Chem. Int. Ed. 2021, 60(28), 15533-15540.
The source code of CavMD and installation tutorials are stored in https://github.com/TaoELi/cavity-md-ipi.
Note that all plotting scripts in the folders above need a wrapper code (import columnplots as clp) in https://github.com/TaoELi/columnplots