Examples include chemical reactions in solution, conformational changes in biomolecules, and the kinetics of melting and freezing. These processes are all complicated by wide ranges of length, energy, and time scales. A primary research goal is to develop computer simulation algorithms which overcome these difficulties and to apply them to chemically important systems. Recently, Prof. Dellago has developed computer simulation techniques to investigate processes occurring on time scales large compared with those of molecular motion. These algorithms can be interfaced with techniques to determine energies and forces from quantum mechanics.
Current research concerns the computational study of bond breaking and forming in aqueous solution.
The dynamics of complex systems is also complicated by chaotic behavior. This dynamical instability is another central research theme in the Dellago group. Recent work includes the characterization of chaos in hard sphere fluids, the fractal analysis of non-equilibrium steady states, and the application of kinetic theory to chaos in dilute gases Schematic representation of the potential energy surface of a complex system. The computer simulation of transitions between stable states is complicated by the rugged topography of the energy landscape.