generating charge-localized electron-proton vibronic states

Diabatization schemes for generating charge-localized electron-proton vibronic states in proton-coupled electron transfer systems

144. A. Sirjoosingh and S. Hammes-Schiffer, “Diabatization schemes for generating charge-localized electron-proton vibronic states in proton-coupled electron transfer systems,” J. Chem. Theory Comput. 7, 2831-2841 (2011).