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 …
Ultrafast molecular movies: Probing chemical dynamics with femtosecond electron and X-ray diffraction
Q Wang, L Yun, J Yang - CCS Chemistry, 2024 - chinesechemsoc.org
Understanding the process of chemical reactions has always been a relentless pursuit for
chemists. The development of femtosecond pump-probe techniques since the 1980s has …
chemists. The development of femtosecond pump-probe techniques since the 1980s has …
Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications
The increasing availability of graphics processing units (GPUs) for scientific computing has
prompted interest in accelerating quantum chemical calculations through their use …
prompted interest in accelerating quantum chemical calculations through their use …
Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning
Simulations of photochemical reaction dynamics have been a challenge to the theoretical
chemistry community for some time. In an effort to determine the predictive character of …
chemistry community for some time. In an effort to determine the predictive character 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 …
Chemical bond reorganization in intramolecular proton transfer revealed by ultrafast X-ray photoelectron spectroscopy
Time-resolved X-ray photoelectron spectroscopy (TR-XPS) is used in a simulation study to
monitor the excited state intramolecular proton transfer between oxygen and nitrogen atoms …
monitor the excited state intramolecular proton transfer between oxygen and nitrogen atoms …
Time-resolved photoelectron diffraction imaging of methanol photodissociation involving molecular hydrogen ejection
K Yoshikawa, M Kanno, H Xue, N Kishimoto… - Physical Chemistry …, 2024 - pubs.rsc.org
Imaging ultrafast atomic and molecular hydrogen motion with femtosecond time resolution is
a challenge for ultrafast spectroscopy due to the low mass and small scattering cross section …
a challenge for ultrafast spectroscopy due to the low mass and small scattering cross section …
Investigating dissociation pathways of nitrobenzene via mega-electron-volt ultrafast electron diffraction
As the simplest nitroaromatic compound, nitrobenzene is an interesting model system to
explore the rich photochemistry of nitroaromatic compounds. Previous measurements of …
explore the rich photochemistry of nitroaromatic compounds. Previous measurements of …
High spatiotemporal resolution transmission electron microscopy and diffraction: Progress from subnanosecond laser-induced structural dynamics to femtosecond …
The use of short photoelectron pulses, pioneered in the 1980s, opened up the possibility of
studying structural dynamics with high spatiotemporal resolution. The combination of nano …
studying structural dynamics with high spatiotemporal resolution. The combination of nano …