RESEARCH AREA I

Solvents greatly impact non-equilibrium charge transfer processes as well as chemical transformations at electrified interfaces and in molecular energy conversion engines.

RESOLV will disclose how exactly solvent molecules determine charge transfer and reaction dynamics, for instance, in the electrolyte or within molecular compartments. These insights will be exploited to electrify chemistry via electrosynthesis and molecular energy conversion engines in Area II. To reach this ambitious goal, we will produce Solvation Movies rendering the motion of solvent molecules in action in their native molecular environments with unprecedented time and spatial resolution.

Solvent influences salient quantum phenomena, from ultracold to cryogenic, to ambient temperatures. These include isotope fractionation processes, astrochemical reactions as well as solubilities in D2O versus H2O solutions, a topic in Area III. We will intertwine accurately coupled cluster electronic structure methods with machine learning potentials to advance full quantum simulations. In concert with novel experimental techniques, such as our superconducting collider, these innovations will allow RESOLV to develop Quantum Solvation Science as an academic quest.

Highlight Publications