Research in our group focuses on development and application of theoretical and computer simulation techniques for the study of properties of fluids and materials. Emphasis is on molecular-based models that explicitly represent the main interactions among microscopic constituents of a system. The...
Research in our group focuses on development and application of theoretical and computer simulation techniques for the study of properties of fluids and materials. Emphasis is on molecular-based models that explicitly represent the main interactions among microscopic constituents of a system. These models can be used to predict the behavior of materials at conditions inaccessible to experiment and to gain a fundamental understanding of the microscopic basis for the observed macroscopic properties. A significant fraction of this work involves large-scale numerical calculations on parallel supercomputers and clusters of workstations.