B.S., Iowa State University, 2003
Ph.D., University of California - Berkeley, 2008
Postdoctoral Fellow, Yale University, 2008-2011
Phone: (801) 587-3800
Office: 4611 TBBC
Chemistry fundamentally involves the movement of electrons and nuclei within and between molecules. These motions are inherently coupled, however, and the intricacies of the dance they perform are vital to the resulting dynamics. Our group's research focuses on problems in which unique electronic structure leads to interesting nuclear dynamics. Accordingly, we develop theoretical methods that efficiently interface accurate electronic structure theory with electronic and nuclear dynamics. The main challenge to these methods is the fact that electrons and light nuclei are highly quanutm mechanical. Problems to be solved using these methods include: (a) Renewable-energy catalysis for the efficient conversion of sunlight to usable fuel, (b) Electron/radiation damage pathways in biomolecules, and (c) Fundamental ion-solvation questions in gas-phase clusters and their condensed-phase analogues. In each case, we examine the mechanisms by which electrons (and other ions) serve as a driving force for chemistry. Furthermore, we go beyond simple static structures and examine these systems' statistical distributions and dynamics. Collaboration with experimentalists is a key component these studies; theoretical explanation and prediction of experimental observables is of prime interest in our methods.
- Mixed time slicing in path integral simulations: R. P. Steele, J. Zwickl, P. Shushkov, J. C. Tully. J Chem Phys 134, 074112 (2011).
- Accelerated ab initio molecular dynamics with response equation extrapolation: R. P. Steele, J. C. Tully. Chem Phys Lett 500, 167 (2010).
- How the shape of an H-bonded network controls proton-coupled water activation in HONO formation: R. A. Relph, T. L. Guasco, B. M. Elliott, M. Z. Kamrath, A. B. McCoy, R. P. Steele, D. P. Schofield, K. D. Jordan, A. A. Viggiano, E. E. Ferguson, M. A. Johnson R. P. Steele, J. C. Tully. Science 327, 5963 (2010).
- Ab initio molecular dynamics with dual-basis methods: R. P. Steele, M. Head-Gordon, J. C. Tully. J Phys Chem A 114, 11853 (2010).
- The 1,4-phenylenediisocyanide dimer: Gas-phase properties and insights into organic self-assembled monolayers: R. P. Steele, R. A. DiStasio, Jr., M. Head-Gordon. Phys Chem Chem Phys 12, 82 (2010).
- Dual-basis analytic gradients: I. Self-consistent field theory: R. P. Steele, Y. Shao, R. A. DiStasio, Jr., M. Head-Gordon. J Phys Chem A 110, 13915 (2006).