Robert Snoeberger
From WikidChem
I'm not a chemist, physicist or applied mathematician but a Gaussian user.
Contents |
Education
- BS in Chemistry and BA in Mathematics (Cum Laude)
University of Washinton, Seattle, WA 2006
[edit]Research Interests
[edit]Making Scientific Videos
Some stuff for Justin's HBT proton transfer project:
- HOMO orbital evolution
- LUMO orbital evolution
- Evolution of the difference between the excited state and ground state electron density.
- Evolution of the difference between time evolved excited state electron density with the excited state electron density at time = 0.
Quantum dynamics
Our insistence on a classical mechanical description of atomic motion is for practical reasons only. Considerable progress has been made in developing semiclassical and quantal theories of dynamical processes involving electronic transitions, and work in this area should definitely continue. In the present work we have more limited goals. -John C Tully
I want to continue the work.
[edit]Research Projects
Input file writing
[edit]Electron Dynamics of Interfacial Electron Transfer, Applied to Dye-sensitized Solar Cells
In this project, quantum dynamics is used to simulate the transfer of a photoexcited electron from an adsorbed dye molecule into the conduction band of a semiconductor substrate. The simulations provides insight and timescales for the IET (interfacial electron transfer) process in various adsorbate/semiconductor combinations.
[edit]Development of a Force Field for Titanium Dioxide
A force field for titanium dioxide is being designed that can be used in conjunction with popular force fields like Amber and OPLS. This will provide a way to simulate the nuclear dynamics of organic molecules adsorbated on titanium dioxide.
[edit]Publications
- Kim EG, Coropceanu V, Gruhn NE, Sanchez-Carrera RS, Snoeberger R, Matzger AJ, Bredas JL, J. Am. Chem. Soc. 2007, 129, 13072-13081
