From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions

Y Boeije, M Olivucci - Chemical Society Reviews, 2023 - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …

Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique

MS Schuurman, V Blanchet - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Time-resolved photoelectron spectroscopy (TRPES) has become one of the most
widespread techniques for probing nonadiabatic dynamics in the excited electronic states of …

Direct mapping of curve-crossing dynamics in IBr by attosecond transient absorption spectroscopy

Y Kobayashi, KF Chang, T Zeng, DM Neumark… - Science, 2019 - science.org
The electronic character of photoexcited molecules can abruptly change at avoided
crossings and conical intersections. Here, we report direct mapping of the coupled interplay …

Time-Resolved X-ray Photoelectron Spectroscopy: Ultrafast Dynamics in CS2 Probed at the S 2p Edge

I Gabalski, F Allum, I Seidu, M Britton… - The journal of …, 2023 - ACS Publications
Recent developments in X-ray free-electron lasers have enabled a novel site-selective
probe of coupled nuclear and electronic dynamics in photoexcited molecules, time-resolved …

[HTML][HTML] Excited state non-adiabatic dynamics of the smallest polyene, trans 1, 3-butadiene. II. Ab initio multiple spawning simulations

WJ Glover, T Mori, MS Schuurman… - The Journal of …, 2018 - pubs.aip.org
The excited state non-adiabatic dynamics of the smallest polyene, trans 1, 3-butadiene (BD),
has long been the subject of controversy due to its strong coupling, ultrafast time scales and …

Unmasking the cis-Stilbene Phantom State via Vacuum Ultraviolet Time-Resolved Photoelectron Spectroscopy and Ab Initio Multiple Spawning

M Williams, R Forbes, H Weir, K Veyrinas… - The Journal of …, 2021 - ACS Publications
We present the first vacuum ultraviolet time-resolved photoelectron spectroscopy (VUV-
TRPES) study of photoisomerization dynamics in the paradigmatic molecule cis-stilbene. A …

Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning

H Weir, M Williams, RM Parrish… - The Journal of …, 2020 - ACS Publications
The photochemistry of cis-stilbene proceeds through two pathways: cis-trans isomerization
and ring closure to 4a, 4b-dihydrophenanthrene (DHP). Despite serving for many decades …

Improved insights in time-resolved photoelectron imaging

N Kotsina, D Townsend - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Time-resolved photoelectron imaging (TRPEI) is a highly differential technique for the
detailed study of non-adiabatic energy redistribution dynamics operating in the electronically …

The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI

I Seidu, SP Neville, M Kleinschmidt, A Heil… - The Journal of …, 2019 - pubs.aip.org
We present an extension of the combined density functional theory (DFT) and multireference
configuration interaction (MRCI) method (DFT/MRCI)[S. Grimme and M. Waletzke, J. Chem …

[HTML][HTML] Optical projection and spatial separation of spin-entangled triplet pairs from the s1 (21 ag–) state of pi-conjugated systems

R Pandya, Q Gu, A Cheminal, RYS Chen, EP Booker… - Chem, 2020 - cell.com
Summary The S 1 (2 1 A g–) state is an optically dark state of natural and synthetic pi-
conjugated materials that plays a role in optoelectronic processes, such as energy …