Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy
Molecular‐level understanding of photoinduced processes is critically important for
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …
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 …
understanding of global challenges such as climate change, stratospheric ozone depletion …
Partial density of states representation for accurate deep neural network predictions of x-ray spectra
The performance of a machine learning (ML) algorithm for chemistry is highly contingent
upon the architect's choice of input representation. This work introduces the partial density of …
upon the architect's choice of input representation. This work introduces the partial density of …
[HTML][HTML] Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hop** and XMS …
This work is part of a prediction challenge that invited theoretical/computational chemists to
predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser …
predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser …
Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations
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 …
mystery. While classified as a type of chemical reaction, no doubts are allowed that the …
Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction
A Martín Santa Daría… - The Journal of …, 2024 - pubs.aip.org
To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical
trajectories were excited from a Wigner distribution to the singlet state manifold based on …
trajectories were excited from a Wigner distribution to the singlet state manifold based on …
Ultrafast structural dynamics of UV photoexcited cis, cis-1, 3-cyclooctadiene observed with time-resolved electron diffraction
Conjugated diene molecules are highly reactive upon photoexcitation and can relax through
multiple reaction channels that depend on the position of the double bonds and the degree …
multiple reaction channels that depend on the position of the double bonds and the degree …
[HTML][HTML] The photochemistry of Rydberg-excited cyclobutanone: Photoinduced processes and ground state dynamics
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 …
competing photochemical channels active on the ultrafast timescale. While the excited state …
Electronic structure of 2 (5H)-thiophenone studied by UPS and soft x-ray spectroscopy
The electronic structure of 2 (5H)-thiophenone in the gas phase was investigated by
ultraviolet photoelectron spectroscopy and x-ray photoemission spectroscopy (XPS) and …
ultraviolet photoelectron spectroscopy and x-ray photoemission spectroscopy (XPS) and …
An atom-by-atom view of a photochemical ring opening reaction
Photoinduced transformations of organic ring molecules play a crucial role in numerous
physical, chemical and biological processes, ranging from biosynthesis of vitamin D to …
physical, chemical and biological processes, ranging from biosynthesis of vitamin D to …