Deploy, improve and support Laboratory computational science and engineering applications by working with scientists and engineers to isolate problems, extend functionality, and enhance performance of computational science and engineering codes.Seek out and develop new strategies and techniques for advanced applications that areapplicable to Argonne`s research disciplines.Develop partnerships and perform research with research scientists at the Laboratory in support of scientific discovery through computational modeling and simulation in areas of domain expertise (e.g., chemistry, materials science and nanoscience),Work with systems engineers and computational scientists to solve user problems, manage the tools and applications that support users, and improve performance of these systems.

Support computational chemistry programs on high performance computers.Apply Ab Initio Molecular Dynamics to reactions in converting biomass to fuel and Li-ion batteries.

Applied molecular modeling to zeolites, catalysts, sorbents, metal hydrides, methane activation, hydrocarbon oxidation and metal organic frameworks. Developed methods to scan the predicted properties of zeolitic sorbents for air separation, complex hydrides for hydrogen storage and hydrothermal stability of metal organic frameworks (MOFs). Coauthored a proposal to develop MOFs for CO2 separation from flue gas which resulted in $5M of funding from DOE. This project led to the discovery of a metal organic framework which could economically separate CO2 flue gas. Coauthored a $5M proposal to DOE to discover novel complex hydrides for hydrogen storage through combinatorial chemistry and molecular modeling. The hydrogen storage project discovered a novel reversible ternary mixture of complex hydrides. Coauthored 22 publications and patents.

Modeled supported metal nanoparticles in reforming catalysts.Modeled solid acid catalysts.Developed the use of X-ray Adsorption Spectroscopy as a characterization technique.Developed the use of Liquid Calorimetry as a characterization method.Coauthored a report on "Materials-by-Design" for DOE.

Modeled oxidative addition and reductive elimination in organometallic complexes.Modeled chemisorbed species on Ni clusters.Modeled desorption from surfaces using the generalized Langevin equation.System Manager of the Chemistry Department VAX 11/780Developed software to automatically optimize geometries with analytic gradients.