Nonadiabatic molecular dynamics

Batista V S and Coker D F 1996 Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of liquid xenon J. Chem. Phys. 105 4033-54... 

M. Santer, U. Manthe, and G. Stock. Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. J. Chem. Phys., 114(5) 2001-2012, 2001. 

Kiv, M., A. Krylov, and R. Gerber 1997a, Photodissociation, electronic relaxation and recombination of HCl in Ar (HCl) clusters Nonadiabatic molecular dynamics simulations . Faraday Discussions 108, 243 254. 

C. J. Margulis and D. F. Coker (1999) Nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected Ij-(002)11 cluster ions. J. Chem. Phys. 110, p. 5677... 

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... 

M. Ben-Nun and T. J. Martinez (1998) Nonadiabatic molecular dynamics Validation of the multiple spawining method for a multidimensional problem. J. Chem. Phys. 108, p. 7244... 

Duncan, W.R., Stier, W.M. and Prezhdo, O.V. (2005) Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection across the alizarin-Ti02 interface. J. Am. Chem. Soc, 127, 7941-7951. 

Stier W. and Prezhdo O. V. (2002), Nonadiabatic molecular dynamics simulation of light-induced electron transfer from an anchored molecular electron donor to a semiconductor acceptor , J. Phys. Ghent. B 106, 8047-8054. 

TavemeUi I. Nonadiabatic molecular dynamics simulations synergies between theory and experiments. Acc Chem Res. 2015 48(3) 792—800. http //dx.doi.org/10.1021/ ar500357y. 

Tavemelli I, Curchod BEE, Rothlisberger U (2011) Nonadiabatic molecular dynamics with solvent effects aLR-TDDFT QM/MM study of mthenium (II) tris (bipyridine) in water. Chem Phys 391 101-109... 

Furthermore, the FISH method is introduced, allowing to include laser fields directly into the nonadiabatic molecular dynamics simulations and thus to realistically model their influence on ultrafast processes. In particular, this approach can be combined with genetic algorithms allowing to design shaped laser pulses which can drive a variety of processes. 

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