Perspective

Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics

This Perspective reviews the use of vibronic coupling (VC) potentials in trajectory-based excited-state dynamics simulations. Originally developed to provide simplified yet physically grounded representations of nonadiabatic interactions, VC models - particularly their linear version (LVC) - have facilitated extensive investigations of photophysical and photochemical processes, in both molecular and condensed-phase systems…

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task…

Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry

Research that explores the chemistry of Earth’s atmosphere is central to the current understanding of global challenges such as climate change, stratospheric ozone depletion, and poor air quality in urban areas. This research is a synergistic combination of three established domains: earth observation, for example, using satellites, and in situ field measurements; computer modeling of the atmosphere and its chemistry; and laboratory measurements of the properties and reactivity of gas-phase molecules and aerosol particles…