J
Jurgen Schnitker
Researcher at University of Texas at Austin
Publications - 20
Citations - 1823
Jurgen Schnitker is an academic researcher from University of Texas at Austin. The author has contributed to research in topics: Solvation & Pseudopotential. The author has an hindex of 18, co-authored 20 publications receiving 1778 citations. Previous affiliations of Jurgen Schnitker include University of Michigan & RWTH Aachen University.
Papers
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Journal ArticleDOI
The hydrated electron: quantum simulation of structure, spectroscopy, and dynamics
Peter J. Rossky,Jurgen Schnitker +1 more
Journal ArticleDOI
Solvation dynamics of the hydrated electron: A nonadiabatic quantum simulation.
TL;DR: A new algorithm for the quantum dynamical simulation of a mixed classical-quantum system that rigorously includes nonadiabatic quantum transitions is applied to the problem of the solvation dynamics of an initially energetic excess electron in liquid water, revealing a major channel associated with the appearance of a relatively long-lived solvated excited state.
Journal ArticleDOI
Quantum simulation study of the hydrated electron
Jurgen Schnitker,Peter J. Rossky +1 more
TL;DR: In this paper, an excess electron in a sample of classical water molecules at room temperature has been simulated using path integral techniques, and the electron's charge distribution is found to be compact and to occupy a cavity in the water, in agreement with the conventional picture.
Journal ArticleDOI
An electron–water pseudopotential for condensed phase simulation
Jurgen Schnitker,Peter J. Rossky +1 more
TL;DR: In this paper, a simple electron-molecule pseudopotential is obtained that describes the interaction between an excess electron and a rigid water molecule in the electronic ground state, and the potential is completely local and involves only spherically symmetric terms with respect to the three molecular nuclei.
Journal ArticleDOI
A priori calculation of the optical absorption spectrum of the hydrated electron.
TL;DR: In this paper, the optical absorption spectrum of an excess electron solvated in a molecular sample of liquid water at 300 K was calculated with use of solvent configurations generated via path-integral simulation and subsequent solution of the excess-electronic eigenvalue problem.