Ion-pair association reactions in solution are studied by molecular dynamics with a simple model of dipolar solvent. The results are analyzed in terms of potential energy barriers, reactive trajectories and solvent dynamics
Molecular dynamics simulation of ion association reactions in a polar solvent / Giovanni, Ciccotti; Ferrario, Mauro; James T., Hynes; Raymond, Kapral. - In: JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE. - ISSN 0021-7689. - STAMPA. - 85:(1988), pp. 925-929.