Investigating photodynamics of nucleobase–water systems

Abstract

We examine the photodynamics of weakly bound hydrogen-bonded molecular systems, with a primary focus on developing a pragmatic computational protocol that incorporates flexibility and quantum distributions of initial conditions for nonadiabatic dynamics. As a case study, the photodynamics of 2,6-diaminopurine nucleobase-water clusters has been investigated, highlighting the active involvement of water in their photophysics and photochemistry.