Molecular photochemistry: recent developments in theory

S Mai, L González - Angewandte Chemie International Edition, 2020 - Wiley Online Library
Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …

Pathways to new applications for quantum control

D Keefer, R de Vivie-Riedle - Accounts of Chemical Research, 2018 - ACS Publications
Conspectus In 1998, the first successful quantum control experiment with application to a
molecular framework was conducted with a shaped laser pulse, optimizing the branching …

Photoprotecting uracil by coupling with lossy nanocavities

S Felicetti, J Fregoni, T Schnappinger… - The journal of …, 2020 - ACS Publications
We analyze how the photorelaxation dynamics of a molecule can be controlled by modifying
its electromagnetic environment using a nanocavity mode. In particular, we consider the …

Conical intersection passages of molecules probed by X-ray diffraction and stimulated Raman spectroscopy

Y Nam, D Keefer, A Nenov, I Conti… - The Journal of …, 2021 - ACS Publications
Conical intersections (CoIns) play an important role in ultrafast relaxation channels. Their
monitoring remains a formidable experimental challenge. We theoretically compare the …

Cooperative conical intersection dynamics of two pyrazine molecules in an optical cavity

B Gu, S Mukamel - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
Hybrid light–matter states in optical cavities, known as polaritons, offer a novel means of
manipulating and controlling photochemical processes. We investigate the cooperative …

[HTML][HTML] Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference …

S Faraji, S Matsika, AI Krylov - The Journal of chemical physics, 2018 - pubs.aip.org
We report an implementation of non-adiabatic coupling (NAC) forces within the equation-of-
motion coupled-cluster with single and double excitations (EOM-CCSD) framework via the …

Observation of ultrafast intersystem crossing in thymine by extreme ultraviolet time-resolved photoelectron spectroscopy

TJA Wolf, RM Parrish, RH Myhre… - The Journal of …, 2019 - ACS Publications
We studied the photoinduced ultrafast relaxation dynamics of the nucleobase thymine using
gas-phase time-resolved photoelectron spectroscopy. By employing extreme ultraviolet …

Transient X-ray Absorption Spectral Fingerprints of the S1 Dark State in Uracil

W Hua, S Mukamel, Y Luo - The journal of physical chemistry …, 2019 - ACS Publications
Low-lying dark nπ* states play an important role in many photophysical and photochemical
processes of organic chromophores. Transient X-ray absorption spectroscopy (TXAS) …

Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy

D Keefer, VM Freixas, H Song, S Tretiak… - Chemical …, 2021 - pubs.rsc.org
The role of quantum-mechanical coherences in the elementary photophysics of functional
optoelectronic molecular materials is currently under active study. Designing and controlling …

Following the Nonadiabatic Ultrafast Dynamics of Uracil via Simulated X-ray Absorption Spectra

L Bäuml, F Rott, T Schnappinger… - The Journal of …, 2023 - ACS Publications
The nucleobase uracil exhibits high photostability due to ultrafast relaxation processes
mediated by conical intersections (CoIns), where the interplay between nuclear and electron …