Liquids and solutions display a rich structural and dynamical behavior that may drive or slowdown chemical reactions, charge transfer processes, conformational changes in biomolecules, and phase transitions. We combine quantum chemical (DFT) and force field molecular dynamics simulations with enhanced sampling techniques to study liquids and the effects of solvents on chemical reactions and molecular transitions. In this talk, I will present insights on the reorganization dynamics of water solvent around amphiphilic solutes and during electron and proton transfer processes; the mysterious solvation of PEG and POM polymers; and the liquid-liquid phase transition in an ionic liquid.
This talk will also celebrate our close collaboration with spectroscopic experimentalists, which was pivotal for most of these insights.