Nonadiabatic decay dynamics of 9H-guanine in aqueous solution.

The guanine tautomer puzzle: quantum chemical investigation of ground and excited states.

Combined density functional and multireference configuration interaction methods have been employed to explore the ground and low-lying electronically excited states of the most important tautomeric and rotameric forms of guanine with the purpose of resolving the conflicting assignments of IR-UV bands found in the literature. The calculations predict sharp 1(pi-->pi*) origin transitions for the...

A QM/MM MD insight into photodynamics of hypoxanthine: distinct nonadiabatic decay behaviors between keto-N7H and keto-N9H tautomers in aqueous solution.

Extensive ab initio surface-hopping dynamics simulations have been used to explore the excited-state nonadiabatic decay of two biologically relevant hypoxanthine keto-N7H and keto-N9H tautomers in aqueous solution. QM/MM calculations and QM/MM-based MD simulations predict different hydrogen bonding networks around these nucleobase analogues, which influence their photodynamical properties remar...

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adeninea)

Ab initio insight into ultrafast nonadiabatic decay of hypoxanthine: keto-N7H and keto-N9H tautomers.

Nonadiabatic dynamics simulations at the SA-CASSCF level were performed for the two most stable keto-N7H and keto-N9H tautomers of hypoxanthine in order to obtain deep insight into the lifetime of the optically bright S1((1)ππ*) excited state and the relevant decay mechanisms. Supporting calculations on the ground-state (S0) equilibrium structures and minima on the crossing seams of both tautom...

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.

In spite of the importance of nonadiabatic dynamics simulations for the understanding of ultrafast photo-induced phenomena, simulations based on different methodologies have often led to contradictory results. In this work, we proceed through a comprehensive investigation of on-the-fly surface-hopping simulations of 9H-adenine in the gas phase using different electronic structure theories (ab i...