A5102768788- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Spectroscopy and Laser Applications
- Photochemistry and Electron Transfer Studies
- Mass Spectrometry Techniques and Applications
- Electron and X-Ray Spectroscopy Techniques
Stony Brook University
2024
Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment microscopic mechanistic detail to low-dimensional spectroscopic data. However, ability theory make a priori predictions experimental results is relatively untested. Herein, as part community challenge, we attempt predict signal upcoming photochemical experiment using state-of-the-art in context preexisting Specifically, employ ab initio Ehrenfest with collapse block mixed...
Transient absorption spectroscopy (TAS) is among the most common ultrafast photochemical experiments, but its interpretation remains challenging. In this work, we present an efficient and robust method for simulating TAS signals from first principles. Excited-state stimulated emission (SE) are computed using time-dependent complete active space configuration interaction (TD-CASCI) simulations, leveraging robustness of time-domain simulation to minimize electronic structure failure. We...
Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment microscopic mechanistic detail to low-dimensional spectroscopic data. However, ability theory make a priori predictions experimental results is relatively untested. Herein, as part community challenge, we attempt predict signal upcoming photochemical experiment using state-of-the-art in context preexisting Specifically, employ ab initio Ehrenfest with collapse block (TAB) mixed...