<br/>Quantum chemistry software and hardware advancements continue to bring simulations closer to experimental measurements. By making use of large scale and massively parallel excited state electronic structure calculations, one area in which computation has advanced in recent years is in simulations of the optical spectroscopy of chromophores in the condensed phase. Our group has been developing methods that combine explicit environment with vibronic affects, exploring both static and dynamic approaches. I will present recent advancements from our group in simulating linear and nonlinear optical spectroscopy of chromophores in condensed phase environments, where we separate low and high frequency components of the spectral density to isolate environment and vibronic effects to reveal how both effects control optical spectral signals and relaxation on the excited state surface.

Towards realistic simulations of linear and nonlinear optical spectroscopy: Capturing environment and vibronic effects

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.