Achievements include:Computer SimulationDeveloping and implementing computational algorithms for simulating the interaction of ligh with matter in the presence of a magnetic field. The code has superior efficiency and applicability allowing larger systems of biological importance to be studied for the first time.Implementing an efficient methodology for determining structures of molecules in excited states filling a significant gap in the functionality of the code.Deriving and implementing equations for the description of chemical processes over a distanand analyzing the results of test calculations to show when the approach is and is not successSimulating the Ziegler-Natta polymerization process yielding fundamental insights into the chemistry behind the production of polyethylene and polypropylene.Analyzing the known procedures for introducing temperature into molecular simulations, showing why many fail for small molecules and providing a successful solution.Producing tools for analysis of chemical simulation data through appropriate metrics or visualization leading to new insights into the bonding of metal complexes.CommunicationPublishing over 60 articles, book chapters and book reviews in high quality peer reviewed publications covering a range of topics in the area of chemical simulation including method development, implementation and applications.Presenting over 30 presentations discussing discoveries resulting from research. Thepresentations include invited talks at universities, research institutes and businesses, invited acontributed talks at international conferences and presentations to colleagues at the Universitof Calgary.Technical liaison with the Westgrid Canadian Research Grid of Supercomputers producing technical understanding, creating efficiencies and solving problems.Preparing proposals for computer time leading to excellent resource allocations.

Achievements include:Implementing a parallel program module for the calculation of molecular structuresdramatically expanding the area of application of the code while significantly improvingmaintainability.Carrying out simulations of uranium and related elements providing insight into nuclear wasteseparation procedures.