A Computational Chemistry Facility for Transition Metal Systems , Molecular Potential Energy Surfaces and Molecular Dynamics

1 Structure & Reactivity of Transition Metal Systems The substantial decrease in execution times afforded by the new hardware facilitated an enormous number of calculations spanning four main areas of transition metal chemistry: organometallic chemistry; coordination chemistry; development of new methodologies; and bioinorganic chemistry. Much of the research involved geometry optimisation of medium to large metal complexes and the analysis of their geometric and electronic structures. Several mechanistic studies were also undertaken which included transition state optimisation and the calculation of reaction barriers. Most calculations were employed density functional theory (DFT) implemented using the parallel version of the Amsterdam Density Functional (ADF) code.