In this review we focus on the determination of phase diagrams by computer simulation, with
particular attention to the fluid–solid and solid–solid equilibria. The methodology to compute …

In Part I (1) which forms the basis of the present study, we have assessed evidence
concerning the nature of liquid water, and of aqueous solutions of simple electrolytes and of …

Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …

The past 15 years has witnessed a golden age of discovery in the realm of “van der Waals
chemistry”. The van der Waals bonding regime lies at the interface between two well-studied …

A potential model intended to be a general purpose model for the condensed phases of
water is presented. TIP4P/2005 is a rigid four site model which consists of three fixed point …

Ice is one of the most abundant and environmentally important materials on Earth, and its
unique and intriguing physical properties present fascinating areas of study for a wide …

The ability of several water models to predict the properties of ices is discussed. The
emphasis is put on the results for the densities and the coexistence curves between the …

The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is
analyzed. For that purpose the predictions for ten different properties of water are …

Water molecules can arrange into a liquid with complex hydrogen-bond networks and at
least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a …

Physical Chemistry of the Academy of Sciences of the GDR where he established theoretical
research on intermolecular interactions in adsorption and catalytic processes. His favorite …