Errors in continuum solvent models unravelled at last
Study reveals when, and how, continuum solvent methods fail in computational studies of solvent-phase reaction mechanisms and provide an alternative solvent modelling strategy
Quantum computational modelling can capture physical chemistry in complex solvent-phase reaction mechanisms, new research shows despite recent claims to the contrary. The new study introduces a static quantum chemistry scheme with explicit solvent modelling. It can serve as an alternative method to look at solution-phase reaction mechanisms when molecular dynamics simulations are not possible.