PHYS 71 |
| A recently developed computational approach for simultaneous dynamics of electrons and nuclei is discussed. This approach is based on a synergy between quantum wavepacket dynamics and ab initio molecular dynamics. Formal aspects as well computational bottlenecks are discussed. The second part of the talk deals with application of the methodology towards hydrogen tunneling in biological enzymes and (if time permits spectroscopic studies in water clusters. It is shown how hydrogen tunneling in conjunction with active site geometry plays an important role in the enhancing the activity of certain biological enzymes. Anomalous solvation effects arising from the hydroxide ion are also discussed and probable experimental spectroscopic probes are introduced to look into the possibility of a hydroxide ion being able to accommodate five neighboring partners. |
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Excited Electronic States in Chemistry and Biology: Theory and Experiment
1:20 PM-4:50 PM, Sunday, August 19, 2007 BCEC -- 160A, Oral
Division of Physical Chemistry |