| RESEARCH INTERESTS: |
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Chemical reaction dynamics using quantum and semiclassical methods (beginning to look into molecular dynamics applications as well). |
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Calculation of reaction rate coefficients, branching ratios, and other properties. |
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Chemistry of nanotechnology, combustion, atmospheric, astrophysical, and semiconductor device modeling processes. |
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Spectroscopy of small polyatomic molecules. |
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Calculation of bound and weakly-bound rovibrational wave functions and eigenvalues |
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Potential energy surfaces of small molecules |
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Ab initio electronic structure methods |
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Fitting functions for global PES |
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Excited electronic states of small molecules
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| CURRENT PROJECTS: |
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Development of a reacting flow model of the HiPco (High Pressure Carbon Monoxide) reactor, which was developed at Rice University in Rick Smalley's group. The HiPco process is believed to be one of the most encouraging methods for large scale production of high quality single-walled carbon nanotubes, which holds high promise for applications of interest to NASA and industry in many areas including electronics and composite materials. (Collaboration with T. Gökçen) |
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Determination of gas-phase reaction rate coefficients from first principles using semiclassical and quantum mechanical reaction dynamic methods combined with ab initio quantum electronic structure methods. Current systems being studied consist of reaction sets in dichlorosilane, trichlorosilane, and dimethyl aluminum hydride chemistries. (Collaboration: S. Walch) |
