William Hase of Texas Tech University is supported by the Theoretical and Computational Chemistry Program to develop algorithms and computer programs for chemical dynamics simulations, and apply the software to study the microscopic atomic-level motions of complex molecular systems that have both fundamental and technological importance. The research goals are to develop accurate theoretical models for the simulations, to compare results with experimental measurements, to determine fundamental information about intramolecular dynamics, energy transfer, and chemical dynamics and kinetics, and to enhance the infrastructure for computational/theoretical chemistry. The specific systems that will be studied are (1) energy transfer and fragmentation of protonated peptide ions in surface-induced dissociation (SID), (2) soft-landing of peptide ions on hydrocarbon surfaces, an experimental approach for preparing microarrays, and (3) post-transition state dynamics of organic reactions and reactions in condensed phases.
Chemical dynamics simulation studies will be carried out in collaboration with experimental research groups, and are expected to provide new chemical knowledge. The computer programs and simulation models to be developed during the course of this project will be distributed to the scientific community, and will serve to enhance the theoretical/computational chemistry infrastructure.
