Reactivity mechanisms, ultrafast dynamics

The several theoretical and/or simulation methods developed for modelling the solvation phenomena can be applied to the treatment of solvent effects on chemical reactivity. A variety of systems - ranging from small molecules to very large ones, such as biomolecules [236-238], biological membranes [239] and polymers [240] -and problems - mechanism of organic reactions [25, 79, 223, 241-247], chemical reactions in supercritical fluids [216, 248-250], ultrafast spectroscopy [251-255], electrochemical processes [256, 257], proton transfer [74, 75, 231], electron transfer [76, 77, 104, 258-261], charge transfer reactions and complexes [262-264], molecular and ionic spectra and excited states [24, 265-268], solvent-induced polarizability [221, 269], reaction dynamics [28, 78, 270-276], isomerization [110, 277-279], tautomeric equilibrium [280-282], conformational changes [283], dissociation reactions [199, 200, 227], stability [284] - have been treated by these techniques. Some of these... 

As most chemical and virtually all biochemical processes occur in liquid state, solvation of the reaction partners is one of the most prominent topics for the determination of chemical reactivity and reaction mechanisms and for the control of reaction conditions and resulting materials. Besides an exhaustive investigation by various experimental methods [1,2,3], theoretical approaches have gained an increasing importance in the treatment of solvation effects [4,5,6,7,8], The reason for this is not only the need for sufficiently accurate models for a physically correct interpretation of the experimental data (Theory determines, what we observe ), but also the limitation of experimental methods in dealing with ultrafast reaction dynamics in the pico- or even subpicosecond regime. These processes have become more and more the domain of computational simulations and a critical evaluation of the accuracy of simulation methods covering experimentally inaccessible systems is of utmost importance, therefore. 

---