Cover Picture: Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations (ChemPhysChem 9/2006)

Abstract

The cover picture shows some of the wealth of phenomena which can be studied in the area of proton transfer—pioneered by von Grotthuss two centuries ago to rationalize the anomalously fast migration of excess protons in water—by exploiting the potential of ab initio computer simulations. The Review by Dominik Marx on page 1848 demonstrates how the development of novel simulation techniques, such as ab initio path integral, nonadiabatic and QM/MM Car–Parrinello approaches, is opening up new avenues to tackle problems of increasing complexity ranging from Bjerrum, Eigen and Zundel topological defects through to the centering phase transition in ice, leading to nonmolecular ice X, to excited‐state proton transfer and, last but not least, to excess protons in the membrane protein bacteriorhodopsin.