Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations

J Janoš, P Slavíček… - Accounts of Chemical …, 2025 - ACS Publications
Conspectus Photochemical reactions have always been the source of a great deal of
mystery. While classified as a type of chemical reaction, no doubts are allowed that the …

[HTML][HTML] The photochemistry of Rydberg-excited cyclobutanone: Photoinduced processes and ground state dynamics

J Eng, CD Rankine, TJ Penfold - The Journal of Chemical Physics, 2024 - pubs.aip.org
Owing to ring strain, cyclic ketones exhibit complex excited state dynamics with multiple
competing photochemical channels active on the ultrafast timescale. While the excited state …

Prediction challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods

S Mukherjee, RS Mattos, JM Toldo, H Lischka… - The Journal of …, 2024 - pubs.aip.org
This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the
n→ 3s Rydberg S 2 state. It stems from our contribution to the Special Topic of the Journal of …

Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra

TJ Penfold, BFE Curchod - The Journal of Physical Chemistry A, 2024 - ACS Publications
First-principles simulations of excited-state X-ray spectra are becoming increasingly
important to interpret the wealth of electronic and geometric information contained within …

Simulating ultrafast transient absorption spectra from first principles using a time-dependent configuration interaction probe

A Mehmood, MC Silfies, AS Durden… - The Journal of …, 2024 - pubs.aip.org
Transient absorption spectroscopy (TAS) is among the most common ultrafast
photochemical experiments, but its interpretation remains challenging. In this work, we …