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 …
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 …
Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone
Computer simulation has long been an essential partner of ultrafast experiments, allowing
the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data …
the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data …
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 …
Simulating ultrafast transient absorption spectra from first principles using a time-dependent configuration interaction probe
Transient absorption spectroscopy (TAS) is among the most common ultrafast
photochemical experiments, but its interpretation remains challenging. In this work, we …
photochemical experiments, but its interpretation remains challenging. In this work, we …
Tracking 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 investigations of …
explore the rich photochemistry of nitroaromatic compounds. Previous investigations of …
Time-resolved x-ray scattering of excited state structure and dynamics
Directly observing atomic motions in molecules during chemical dynamics has long
constituted one of the grand challenges in chemistry. 1 The emergence of X-ray free …
constituted one of the grand challenges in chemistry. 1 The emergence of X-ray free …
Pushing the limits of ultrafast diffraction: Imaging quantum coherences in isolated molecules
Z Tang, R Jarupula, H Yong - Iscience, 2024 - cell.com
Quantum coherence governs the outcome and efficiency of photochemical reactions and
ultrafast molecular dynamics. Recent ultrafast gas-phase X-ray scattering and electron …
ultrafast molecular dynamics. Recent ultrafast gas-phase X-ray scattering and electron …