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View article: Direct Observation of the Exciton-Polaron in Single CsPbBr<sub>3</sub> Quantum Dots
Direct Observation of the Exciton-Polaron in Single CsPbBr<sub>3</sub> Quantum Dots Open
The Outstanding optoelectronic properties of lead halide perovskites have been related to the formation of polarons. Nevertheless, the observation of the atomistic deformation brought about by one electron-hole pair in these materials has …
View article: Direct observation of the exciton polaron by serial femtosecond crystallography on single CsPbBr$_3$ quantum dots
Direct observation of the exciton polaron by serial femtosecond crystallography on single CsPbBr$_3$ quantum dots Open
The outstanding opto-electronic properties of lead halide perovskites have been related to the formation of polarons. Nevertheless, the observation of the atomistic deformation brought about by one electron-hole pair in these materials has…
View article: Real-time analysis of liquid jet sample delivery stability for an X-ray free-electron laser using machine vision
Real-time analysis of liquid jet sample delivery stability for an X-ray free-electron laser using machine vision Open
Automated evaluation of optical microscopy images of liquid jets, commonly used for sample delivery at X-ray free-electron lasers (XFELs), enables real-time tracking of the jet position and liquid jet hit rates, defined here as the proport…
View article: Observation of Aerosolization-induced Morphological Changes in Viral Capsids
Observation of Aerosolization-induced Morphological Changes in Viral Capsids Open
Single-stranded RNA viruses co-assemble their capsid with the genome and variations in capsid structures can have significant functional relevance. In particular, viruses need to respond to a dehydrating environment to prevent genomic degr…
View article: <scp>MolDStruct</scp>: Modeling the dynamics and structure of matter exposed to ultrafast x-ray lasers with hybrid collisional-radiative/molecular dynamics
<span>MolDStruct</span>: Modeling the dynamics and structure of matter exposed to ultrafast x-ray lasers with hybrid collisional-radiative/molecular dynamics Open
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 calculations. The forces between the atoms are dynamically …
View article: MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics
MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics Open
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 calculations. The forces between the atoms are dynamically …
View article: EXtra-Xwiz: A Tool to Streamline Serial Femtosecond Crystallography Workflows at European XFEL
EXtra-Xwiz: A Tool to Streamline Serial Femtosecond Crystallography Workflows at European XFEL Open
X-ray free electron lasers deliver photon pulses that are bright enough to observe diffraction from extremely small crystals at a time scale that outruns their destruction. As crystals are continuously replaced, this technique is termed se…
View article: EXtra-Xwiz: A Tool to Streamline Serial Femtosecond Crystallography Workflows at European XFEL
EXtra-Xwiz: A Tool to Streamline Serial Femtosecond Crystallography Workflows at European XFEL Open
X-ray free electron lasers deliver photon pulses that are bright enough to observe diffraction from extremely small crystals, at a time scale outrunning their destruction. As crystals are continuously replaced, this technique is termed ser…
View article: Coherent diffractive imaging of lipid vesicles and synaptic vesicles by femtosecond x-ray FEL pulses
Coherent diffractive imaging of lipid vesicles and synaptic vesicles by femtosecond x-ray FEL pulses Open
The structure of biological vesicles, in particular synaptic vesicles (SVs), as well as synthetic lipid model systems, in particular small unilamellar lipid vesicles (LVs) has been subject of abiding interest. Given the small size of both …
View article: Expected resolution limits of x-ray free-electron laser single-particle imaging for realistic source and detector properties
Expected resolution limits of x-ray free-electron laser single-particle imaging for realistic source and detector properties Open
The unprecedented intensity of x-ray free-electron laser sources has enabled single-particle x-ray diffraction imaging (SPI) of various biological specimens in both two-dimensional projection and three dimensions (3D). The potential of stu…
View article: Pump–probe capabilities at the SPB/SFX instrument of the European XFEL
Pump–probe capabilities at the SPB/SFX instrument of the European XFEL Open
Pump–probe experiments at X-ray free-electron laser (XFEL) facilities are a powerful tool for studying dynamics at ultrafast and longer timescales. Observing the dynamics in diverse scientific cases requires optical laser systems with a wi…
View article: Probing ultrafast laser plasma processes inside solids with resonant small-angle x-ray scattering
Probing ultrafast laser plasma processes inside solids with resonant small-angle x-ray scattering Open
Extreme states of matter exist throughout the universe e.g. inside planetary cores, stars or astrophysical jets. Such conditions can be generated in the laboratory in the interaction of powerful lasers with solids. Yet, the measurement of …
View article: Resonant SAXS data used in publication: "Probing ultrafast laser plasma processes inside solids with resonant small angle X-ray scattering"
Resonant SAXS data used in publication: "Probing ultrafast laser plasma processes inside solids with resonant small angle X-ray scattering" Open
Resonant Small-angle x-ray scattering raw data obtained in measurements at MEC at LCLS and evalutation of the asymmetry in the scattering patterns. The data set is structured in case 1/Si-Cu-compound targets and case 2/Cu-only-targets as p…
View article: Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser
Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser Open
We present a computational case study of X-ray single-particle imaging of hydrated proteins on an example of 2-Nitrogenase–Iron protein covered with water layers of various thickness, using a start-to-end simulation platform and experiment…
View article: Supplementary material: Transitioning from file-based HPC workflows to streaming data pipelines with openPMD and ADIOS2
Supplementary material: Transitioning from file-based HPC workflows to streaming data pipelines with openPMD and ADIOS2 Open
Used software versions ============== Self-built: PIConGPU: https://github.com/franzpoeschel/picongpu/tree/smc2021-paper GAPD: closed source software, Git tag smc2021-paper in private repository openPMD-api: https://github.com/franzpoesche…
View article: Supplementary material: Transitioning from file-based HPC workflows to streaming data pipelines with openPMD and ADIOS2
Supplementary material: Transitioning from file-based HPC workflows to streaming data pipelines with openPMD and ADIOS2 Open
Used software versions ============== Self-built: PIConGPU: https://github.com/franzpoeschel/picongpu/tree/smc2021-paper GAPD: closed source software, Git tag smc2021-paper in private repository openPMD-api: https://github.com/franzpoesche…
View article: Lightsource Unified Modeling Environment (LUME), a Start-to-End Simulation Ecosystem
Lightsource Unified Modeling Environment (LUME), a Start-to-End Simulation Ecosystem Open
SLAC is developing the Lightsource Unified Modeling Environment (LUME) for efficient modeling of X-ray free electron laser (XFEL) performance. This project takes a holistic approach starting with the simulation of the electron beams, to th…
View article: VINYL: The VIrtual Neutron and x-raY Laboratory and its applications
VINYL: The VIrtual Neutron and x-raY Laboratory and its applications Open
Experiments conducted in large scientific research infrastructures, such as synchrotrons, free electron lasers and neutron sources become increasingly complex. Such experiments, often investigating complex physical systems, are usually per…
View article: Data Exploration and Analysis with Jupyter Notebooks
Data Exploration and Analysis with Jupyter Notebooks Open
Jupyter notebooks are executable documents that are displayed in a web browser. The notebook elements consist of human-authored contextual elements and computer code, and computer-generated output from executing the computer code. Such out…
View article: Example dataset for openPMD-conform molecular dynamics data (MD domain extension)
Example dataset for openPMD-conform molecular dynamics data (MD domain extension) Open
This dataset results from the molecular dynamics (MD) simulation of the photon-sample interaction. The photons are propagated through the SASE1 beamline and the SPB-SFX instrument at European XFEL, with an initial energy of 5 keV. The samp…
View article: Example dataset for openPMD-conform molecular dynamics data (MD domain extension)
Example dataset for openPMD-conform molecular dynamics data (MD domain extension) Open
This dataset results from the molecular dynamics (MD) simulation of the photon-sample interaction. The photons are propagated through the SASE1 beamline and the SPB-SFX instrument at European XFEL, with an initial energy of 5 keV. The samp…