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The study of chemical reactions in environments under nonequilibriumconditions has been of interest recently in a variety of contexts, includingcurrent-induced reactions in molecular junctions and scanning tunnelingmicroscopy experiments. In this work, we outline a fully quantum mechanical,numerically exact approach to describe chemical reaction rates in suchnonequilibrium situations. The approach is based on an extension of the fluxcorrelation function formalism to nonequilibrium conditions and uses a mixedreal and imaginary time hierarchical equations of motion approach for thecalculation of rate constants. As a specific example, we investigatecurrent-induced intramolecular proton transfer reactions in a molecularjunction for different applied bias voltages and molecule-lead couplingstrengths.

Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach