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Cavity molecular dynamics simulations of vibrational polariton enhanced molecular nonlinear absorption
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik
Recent experiments have observed that the chemical and photophysical properties of molecules can be modified inside an optical Fabry-Perot microcavity under collective vibrational…
Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling
Tao E. Li, Joseph E. Subotnik, Abraham Nitzan
We simulate vibrational strong (VSC) and ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations. When the cavity modes are resonantly coupled t…
Charge Transfer Through Redox Molecular Junctions in Non-Equilibrated Solvents
Henning Kirchberg, Michael Thorwart, Abraham Nitzan
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode…
On the Origin of Ground-State Vacuum-Field Catalysis: Equilibrium Consideration
Tao E. Li, Abraham Nitzan, Joseph E. Subotnik
Recent experiments suggest that vibrational strong coupling (VSC) may significantly modify ground-state chemical reactions and their rates even without external pumping. The intrin…
Energy, work, entropy and heat balance in Marcus molecular junctions
Natalya A. Zimbovskaya, Abraham Nitzan
We present a consistent theory of energy balance and conversion in a single-molecule junction with strong interactions between electrons on the molecular linker (dot) and phonons i…