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 …
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 …
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 …
[HTML][HTML] Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping 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 …
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 …
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 …
Ultrafast photochemistry and electron diffraction for cyclobutanone in the S2 state: Surface hopping with time-dependent density functional theory
We simulate the photodynamics of gas-phase cyclobutanone excited to the S $ _2 $ state
using fewest switches surface hopping (FSSH) dynamics powered by time-dependent …
using fewest switches surface hopping (FSSH) dynamics powered by time-dependent …
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 …
Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra
G Ge, JR Zhang, SY Wang, M Wei, Y Ji… - The Journal of …, 2024 - ACS Publications
Understanding proton transfer (PT) dynamics in condensed phases is crucial in chemistry.
We computed a 2D map of N 1s X-ray photoelectron/absorption spectroscopy (XPS/XAS) for …
We computed a 2D map of N 1s X-ray photoelectron/absorption spectroscopy (XPS/XAS) for …
Self-Heterodyne Diffractive Imaging of Ultrafast Electron Dynamics Monitored by Single-Electron Pulses
The direct imaging of time-evolving molecular charge densities on atomistic scale and at
femtosecond resolution has long been an elusive task. In this theoretical study, we propose …
femtosecond resolution has long been an elusive task. In this theoretical study, we propose …