Catalysis Reviews-Science and Engineering, Vol.37, No.4, 557-698, 1995
Concepts in Theoretical Heterogeneous Catalytic Reactivity
Keywords:DENSITY-FUNCTIONAL THEORY;TRANSITION-METAL ATOMS;LCGTO-MCP-LSD;C-C BONDS;ELECTRONIC-STRUCTURE CALCULATIONS;DIFFERENTIAL-OVERLAP TECHNIQUE;MECHANICAL MOLECULAR-MODELS;SMALL-CLUSTER CALCULATIONS;OLEFIN INSERTION REACTION;ELEMENTARY REACTION STEPS