Research
The Keefer group’s general paradigm is to theoretically design and predict novel means to measure and manipulate molecular motion with light.
Quantum Molecular Dynamics
We employ a simulation framework that solves the time-dependent Schrödinger equation exactly within a reduced-dimensional coordinate space. This approach relies on finding a few “reactive” nuclear degrees of freedom. The key advantage is that in this space, we have access to the full nuclear and electronic wave function. This is particularly useful when simulating the passage of molecular wave packets through conical intersections, a process we also call photochemical decision making.
Key achievements
| Discovered that conical-intersection-generated coherences (instable) can be transferred to atoms (stable!) upon photodissociation | P. Rupprecht, F. Montorsi,..., DK*, and S. Leone*, Phys. Rev. Lett. 2025 |
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| Developed a quantum dynamical model for the isomerization of the popular photoswitch azobenzene | DK et al., Proc. Natl. Acad. Sci 2021 |
| Demonstrated how uracil photostability is affected by its native RNA + water environment | S. Reiter, DK et al., J. Am. Chem. Soc. 2018 |
| Simulated the photorelaxation of the RNA nucleobase uracil | DK et al., J. Am. Chem. Soc. 2017 (cover) |