4 papers
Tracking Electron, Proton, and Solvent Motion in Proton-Coupled Electron Transfer with Ultrafast X-rays
Abdullah Kahraman, Michael Sachs, Soumen Ghosh +24
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, proton…
Tracing long-lived atomic coherences generated via molecular conical intersections
Patrick Rupprecht, Francesco Montorsi, Lei Xu +7
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical inter…
Polaritonic Chemistry using the Density Matrix Renormalization Group Method
Mikuláš Matoušek, Nam Vu, Niranjan Govind +2
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods…
Hybrid algorithm for the time-dependent Hartree-Fock method using the Yang-Baxter equation on quantum computers
Sahil Gulania, Stephen K. Gray, Yuri Alexeev +2
The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their s…