no code implementations • 12 Feb 2021 • Hung-Hsuan Teh, Wenjie Dou, Joseph E. Subotnik
We analytically calculate the electronic friction tensor for a molecule near a metal surface in the case that the electronic Hamiltonian is complex-valued, e. g. the case that there is spin-orbit coupling and/or an external magnetic field.
Materials Science
1 code implementation • 9 Feb 2021 • Alec J. Coffman, Jianfeng Lu, Joseph E. Subotnik
We present a new computational approach to simulate linear sweep and cyclic voltammetry experiments that does not require a discretized grid in space to quantify diffusion.
Chemical Physics
1 code implementation • 6 Nov 2020 • Tao E. Li, Abraham Nitzan, Joseph E. Subotnik
Recent experiments have observed that the chemical and photophysical properties of molecules can be modified inside an optical Fabry-Perot microcavity under collective vibrational strong coupling (VSC) conditions, and such modification is currently not well understood by theory.
Mesoscale and Nanoscale Physics Chemical Physics Optics
1 code implementation • 10 Apr 2020 • Tao E. Li, Joseph E. Subotnik, Abraham Nitzan
We simulate vibrational strong (VSC) and ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations.
Chemical Physics Optics
1 code implementation • 5 Oct 2019 • Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Joseph E. Subotnik
By contrast, including both effects (i. e., sampling both electronic and photonic ZPEs) leads to the dynamical stability of the electronic ground state.
Quantum Physics Atomic Physics Chemical Physics Optics
