[HTML][HTML] A comparative review of time-resolved x-ray and electron scattering to probe structural dynamics

Y Lee, KY Oang, D Kim, H Ihee - Structural Dynamics, 2024‏ - pubs.aip.org
The structure of molecules, particularly the dynamic changes in structure, plays an essential
role in understanding physical and chemical phenomena. Time-resolved (TR) scattering …

Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning

D Liu, B Wang, Y Wu, AS Vasenko… - Proceedings of the …, 2024‏ - pnas.org
Nonadiabatic molecular dynamics (NA-MD) is a powerful tool to model far-from-equilibrium
processes, such as photochemical reactions and charge transport. NA-MD application 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 …

Femtosecond electronic and hydrogen structural dynamics in ammonia imaged with ultrafast electron diffraction

EG Champenois, NH List, M Ware, M Britton… - Physical Review Letters, 2023‏ - APS
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction
methods is complicated by their low scattering cross sections. Here we demonstrate that …

Monitoring the evolution of relative product populations at early times during a photochemical reaction

JP Figueira Nunes, LM Ibele, S Pathak… - Journal of the …, 2024‏ - ACS Publications
Identifying multiple rival reaction products and transient species formed during ultrafast
photochemical reactions and determining their time-evolving relative populations are key …

Ultrafast Picometer-Resolved Molecular Structure Imaging by Laser-Induced High-Order Harmonics

L He, CH Yuen, Y He, S Sun, E Goetz, AT Le, Y Deng… - Physical Review Letters, 2024‏ - APS
Real-time visualization of molecular transformations is a captivating yet challenging frontier
of ultrafast optical science and physical chemistry. While ultrafast x-ray and electron …

Rehybridization dynamics into the pericyclic minimum of an electrocyclic reaction imaged in real-time

Y Liu, DM Sanchez, MR Ware, EG Champenois… - Nature …, 2023‏ - nature.com
Electrocyclic reactions are characterized by the concerted formation and cleavage of both σ
and π bonds through a cyclic structure. This structure is known as a pericyclic transition state …

Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone

J Suchan, F Liang, AS Durden… - The Journal of Chemical …, 2024‏ - pubs.aip.org
Computer simulation has long been an essential partner of ultrafast experiments, allowing
the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data …

Brighter, faster, stronger: ultrafast scattering of free molecules

A Odate, A Kirrander, PM Weber… - Advances in Physics …, 2023‏ - Taylor & Francis
Advances in FEL technologies have contributed remarkably to various scientific fields over
the past decade, and ultrafast molecular dynamics is no exception. The ability to probe …

Deciphering the influence of ground-state distributions on the calculation of photolysis observables

A Prlj, D Hollas, BFE Curchod - The Journal of Physical Chemistry …, 2023‏ - ACS Publications
Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of
molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition …