G. Hanna and R. Kapral. Nonadiabatic dynamics of condensed phase rate processes. Acc. Chem. Res., 39(l) 21-27, Jan 2006. [Pg.411]

Persico Granucci focus on the nonadiabatic dynamics of excited states in condensed phase. Static environmental effects are discussed in terms of the change of the PES with respect to the isolated molecule, while dynamic effects are described in terms of transfer of energy and momentum between the chromophore (or reactive centre) and the surrounding molecules. [Pg.633]

R J. Rossky (1998) Nonadiabatic quantum dynamics simulation using classical baths. In G. Ciccotti B. Berne, and D. Coker, editors, Classical and quantum dynamics in condensed phase simulations. World Scientific, Dordrecht, p. 515 [Pg.586]

O. Prezhdo B. Schwartz, E. Bittner, and P. Rossky (1996) Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations. J. Chem. Phys. 104, p. 5942 [Pg.588]

We have presented nonadiabatic ab initio molecular dynamics simulations of the photophysical properties of a variety of nucleobases and base pairs. In addition to the canonical tautomers a number of rare tautomers have been investigated. Moreover, effects of substitution and solvation have been studied in detail. The simulations of nonradiative decay in aqueous solution, in particular, demonstrate the strength of the na-AIMD technique employed here as it permits the treatment of solute and solvent on an equal footing. Condensed phase calculations can be directly compared with those in the gas phase because the same computational setup can be used. [Pg.296]

In the present chapter, we will focus on the simulation of the dynamics of photoexcited nucleobases, in particular on the investigation of radiationless decay dynamics and the determination of associated characteristic time constants. We use a nonadiabatic extension of ab initio molecular dynamics (AIMD) [15, 18, 21, 22] which is formulated entirely within the framework of density functional theory. This approach couples the restricted open-shell Kohn-Sham (ROKS) [26-28] first singlet excited state, Su to the Kohn-Sham ground state, S0, by means of the surface hopping method [15, 18, 94-97], The current implementation employs a plane-wave basis set in combination with periodic boundary conditions and is therefore ideally suited to condensed phase applications. Hence, in addition to gas phase reference simulations, we will also present nonadiabatic AIMD (na-AIMD) simulations of nucleobases and base pairs in aqueous solution. [Pg.267]

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