Ken Newcomb’s paper on ligand binding of actinides is published in PCCP

Our paper entitled “A Molecular Dynamics Investigation Of Actinyl-Ligand Speciation In Aqueous Solution” (, the dynamics of actinyl–ligand contact ion pair (CIP) dissociation were characterized by calculating rate constants from transition state theory. The transmission coefficient, a dynamical correction factor used to correct for reaction barrier recrossing, was calculated for each actinyl–ligand CIP dissociation event.