A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device.

Chemical reactions are commonly described by the reactive flux transferring the population from reactants to products across a double-well free energy barrier. Dynamics often involves barrier recrossing and quantum effects like tunneling, zero-point energy motion, and interference, which traditional rate theories, such as transition-state theory, do not consider. In this study, we investigate the feasibility of simulating reaction dynamics using a parametrically driven bosonic superconducting Kerr-cat device.

Mechanistic Insights into Co and Fe Quaterpyridine-Based CO Reduction Catalysts: Metal-Ligand Orbital Interaction as the Key Driving Force for Distinct Pathways.

Both [Co(qpy)(HO)] and [Fe(qpy)(HO)] (with qpy = 2,2':6',2″:6'',2‴-quaterpyridine) are efficient homogeneous electrocatalysts and photoelectrocatalysts for the reduction of CO to CO. The Co catalyst is more efficient in the electrochemical reduction, while the Fe catalyst is an excellent photoelectrocatalyst ( 2018, 8, 3411-3417). This work uses density functional theory to shed light on the contrasting catalytic pathways.