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 Washington, Seattle, WA 2006
[edit]Publications
5. Energy & Environ. Sci (submitted) 2009 Hydroxamate Anchors for Functionalization of Semiconductor Surfaces, William R. McNamara, Robert C. Snoeberger III, Gonghu Li, Christiaan Richter, Laura J. Allen, Rebecca L. Milot, Charles A. Schmuttenmaer, Robert H. Crabtree, Gary W. Brudvig, and Victor S. Batista.
[edit]Research Interests
[edit]Making Scientific Videos
Simulations of interfacial electron transfer:
Molecular Dynamics
- MD of Sulforhodamine B on tin dioxide with 2 nm of surface water.
- Equilibration to 300 K of Sulforhodamine B on tin dioxide with 2 monolayers of surface water.
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 simulations are used to study the transfer of a photoexcited electron from an adsorbed dye molecule to the conduction band of a semiconductor substrate. The simulations provide insight and timescales for the IET (interfacial electron transfer) process in various adsorbate/semiconductor systems.
