Bioinorganic systems, theoretical chemistry

Theoretical Investigation of Solvent Effects and Complex Systems Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry... 

Considerable work has already been carried out using ab initio calculations to predict the photodissociation dynamics of gas-phase metal carbonyls (45). This is a fertile area for computational work, given the extensive experimental results available, which include the use of ultrafast methods to characterize the short time behavior in photoexcited states. There is considerable evidence that surface crossings, especially of a spin-forbidden nature, play a considerable part in the dynamics. Much of the theoretical work so far has focused on reduced-dimensionality models of the PESs, which have been used in quantum mechanical smdies of the nonadiabatic nuclear dynamics, in which spin-forbidden transitions are frequently observed (45). Here, too, the potential benefits to be derived from a proper understanding of the spin-state chemistry are considerable, due to the importance of light-induced processes in organometallic and bioinorganic systems. 

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