LARGE-SCALE COMPUTATIONS OF CHEMICAL AND BIOLOGICAL REACTION RATES AND MECHANIS

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Proposal Keywords stereoselectivity catalysis biocatalysis pericyclic Abstract: This proposal covers six areas of chemistry where computations and simulations are crucial tools for the discovery of new principles. These six areas are stereoselective organic reactions, mechanisms and stereoselectivity of organometallic reactions, pericyclic reaction mechanisms, organic materials and devices, chemistry of the NO and enzyme catalysis.