A detailed understanding of catalytic mechanisms and surface chemistry is critical to chemical processes. These mechanisms are typically controlled by the detailed structural, electronic, and thermo-chemical properties and interactions of molecules and materials. Computational techniques offer unique solutions in catalysis and surface chemistry, providing an in-depth knowledge of the reaction mechanisms and the role of the individual reaction components. Accelrys offers leading software solutions for modeling both homogeneous and heterogeneous processes, enabling scientists to characterize, optimize, and design complex systems. (C) 2004 Elsevier B.V. All rights reserved.