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11 papers · 1 filter
Lost in Translation: Simulation-Informed Bayesian Inference Improves Understanding of Molecular Motion From Neutron Scattering
Harry Richardson, Kit McColl, Gøran Nilsen +2
Quasi-elastic neutron scattering (QENS) probes atomic and molecular motion on length and time scales central to catalysis, energy materials, and gas adsorption. However, convention…
On the Estimation of Centre of Mass in Periodic Systems
Harry Richardson, Josh Dunn, Andrew R. McCluskey
Calculation of the centre of mass of a group of particles in a periodically-repeating cell is an important aspect of chemical and physical simulation. One popular approach calculat…
Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals -- a trajectory surface hopping and XMS-CASPT2 perspective
Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas +2
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…
MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics
Ibrahim Dawod, Sebastian Cardoch, Tomas André +5
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative…
Rehybridization dynamics into the pericyclic minimum of an electrcyclic reaction imaged in real-time
Yusong Liu, David M. Sanchez, Matthew R. Ware +17
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 transiti…
Short range order and topology of binary Ge-S glasses
Ildikó Pethes, Pál Jóvári, Stefan Michalik +6
Short range order and topology of GeS glasses over a broad composition range (20 x 42 in at%) was investigated by neutron diffraction, X-ray diffraction,…