Adrian P. Mancuso⋈
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View article: Ultrasonic cavitation shock wave exfoliation dynamics of 2D materials revealed in situ by MHz XFEL imaging and multiphysics modeling
Ultrasonic cavitation shock wave exfoliation dynamics of 2D materials revealed in situ by MHz XFEL imaging and multiphysics modeling Open
Using megahertz x-ray free electron laser imaging with x-ray pulses of ~25 femtoseconds and a machine-learning strategy, we have conducted comprehensive in situ imaging studies on the dynamics of cavitation bubble clouds in ultrasound fiel…
View article: The Single-Particle, Clusters and Biomolecules and Serial Femtosecond Crystallography instrument of the European X-ray Free-Electron Laser: Interaction Region Downstream at atmospheric pressure (IRD)
The Single-Particle, Clusters and Biomolecules and Serial Femtosecond Crystallography instrument of the European X-ray Free-Electron Laser: Interaction Region Downstream at atmospheric pressure (IRD) Open
The Single-Particle, Clusters and Biomolecules and Serial Femtosecond Crystallography (SPB/SFX) scientific instrument at the European X-Ray Free-Electron Laser (EuXFEL) became operational with user experiments in September 2017. The unique…
View article: Pr and Pfr structures of plant phytochrome A
Pr and Pfr structures of plant phytochrome A Open
Phytochromes are biliprotein photoreceptors widespread amongst microorganisms and ubiquitous in plants where they control developmental processes as diverse as germination, stem elongation and floral induction through the photoconversion o…
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: Pr and Pfr structures of plant phytochrome A
Pr and Pfr structures of plant phytochrome A Open
Phytochromes are biliprotein photoreceptors widespread amongst microorganisms and ubiquitous in plants where they control developmental processes as diverse as germination, stem elongation and floral induction through the photoconversion o…
View article: Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates
Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates Open
X‐ray free electron laser (XFEL) microcrystallography and synchrotron single‐crystal crystallography are used to evaluate the role of organic substituent position on the optoelectronic properties of metal–organic chalcogenolates (MOChas). …
View article: Development of MHz X-ray phase contrast imaging at the European XFEL
Development of MHz X-ray phase contrast imaging at the European XFEL Open
We report on recent developments that enable megahertz hard X-ray phase contrast imaging (MHz XPCI) experiments at the Single Particles, Clusters, and Biomolecules and Serial Femtosecond Crystallography (SPB/SFX) instrument of the European…
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: Development of crystal optics for X-ray multi-projection imaging for synchrotron and XFEL sources
Development of crystal optics for X-ray multi-projection imaging for synchrotron and XFEL sources Open
X-ray multi-projection imaging (XMPI) is an emerging experimental technique for the acquisition of rotation-free, time-resolved, volumetric information on stochastic processes. The technique is developed for high-brilliance light-source fa…
View article: Resolving Nonequilibrium Shape Variations among Millions of Gold Nanoparticles
Resolving Nonequilibrium Shape Variations among Millions of Gold Nanoparticles Open
Nanoparticles, exhibiting functionally relevant structural heterogeneity, are at the forefront of cutting-edge research. Now, high-throughput single-particle imaging (SPI) with X-ray free-electron lasers (XFELs) creates opportunities for r…
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: Computational study of diffraction image formation from XFEL irradiated single ribosome molecule
Computational study of diffraction image formation from XFEL irradiated single ribosome molecule Open
Single particle imaging at atomic resolution is perhaps one of the most desired goals for ultrafast X-ray science with X-ray free-electron lasers. Such a capability would create great opportunity within the biological sciences, as high-res…
View article: Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating
Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating Open
Water and ice are routinely studied with X-rays to reveal their diverse structures and anomalous properties. We employ a hybrid collisional-radiative/molecular-dynamics method to explore how femtosecond X-ray pulses interact with hexagonal…
View article: SARS-CoV-2 Mpro responds to oxidation by forming disulfide and NOS/SONOS bonds
SARS-CoV-2 Mpro responds to oxidation by forming disulfide and NOS/SONOS bonds Open
The main protease (M pro ) of SARS-CoV-2 is critical for viral function and a key drug target. M pro is only active when reduced; turnover ceases upon oxidation but is restored by re-reduction. This suggests the system has evolved to survi…
View article: Minimized Sample Consumption for Time-Resolved Serial Crystallography Applied to the Redox Cycle of Human NQO1
Minimized Sample Consumption for Time-Resolved Serial Crystallography Applied to the Redox Cycle of Human NQO1 Open
Sample consumption for serial femtosecond crystallography (SFX) with X-ray free electron lasers (XFELs) remains a major limitation preventing broader use of this powerful technology in macromolecular crystallography. This drawback is exace…
View article: The importance of temperature-dependent collision frequency in PIC simulation on nanometric density evolution of highly-collisional strongly-coupled dense plasmas
The importance of temperature-dependent collision frequency in PIC simulation on nanometric density evolution of highly-collisional strongly-coupled dense plasmas Open
Particle-in-Cell (PIC) method is a powerful plasma simulation tool for investigating high-intensity femtosecond laser-matter interaction. However, its simulation capability at high-density plasmas around the Fermi temperature is considered…
View article: Distinct transient structural rearrangement of ionized water revealed by XFEL X-ray pump X-ray probe experiment
Distinct transient structural rearrangement of ionized water revealed by XFEL X-ray pump X-ray probe experiment Open
Using X-ray free electron laser (XFEL) radiation to conduct an X-ray pump X-ray probe experiment, we studied strongly ionized water as part of our ongoing work on radiation damage. After irradiance with a pump pulse with a nominal fluence …
View article: Development of crystal optics for Multi-Projection X-ray Imaging for synchrotron and XFEL sources
Development of crystal optics for Multi-Projection X-ray Imaging for synchrotron and XFEL sources Open
X-ray Multi-Projection Imaging (XMPI) is an emerging technology that allows for the acquisition of millions of 3D images per second in samples opaque to visible light. This breakthrough capability enables volumetric observation of fast sto…
View article: Resolving non-equilibrium shape variations amongst millions of gold nanoparticles
Resolving non-equilibrium shape variations amongst millions of gold nanoparticles Open
Nanoparticles, exhibiting functionally relevant structural heterogeneity, are at the forefront of cutting-edge research. Now, high-throughput single-particle imaging (SPI) with x-ray free-electron lasers (XFELs) creates unprecedented oppor…
View article: Light-induced Trpin/Metout Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC
Light-induced Trpin/Metout Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC Open
The understanding of signal transduction mechanisms in photoreceptor proteins is essential for elucidating how living organisms respond to light as environmental stimuli. In this study, we investigated the ATP binding, photoactivation and …
View article: 3D diffractive imaging of nanoparticle ensembles using an x-ray laser
3D diffractive imaging of nanoparticle ensembles using an x-ray laser Open
Please check the README.md file for more information about the dataset.
View article: Revealing the origins of vortex cavitation in a Venturi tube by high speed X-ray imaging
Revealing the origins of vortex cavitation in a Venturi tube by high speed X-ray imaging Open
Hydrodynamic cavitation is useful in many processing applications, for example, in chemical reactors, water treatment and biochemical engineering. An important type of hydrodynamic cavitation that occurs in a Venturi tube is vortex cavitat…
View article: Structure of the <i>Lysinibacillus sphaericus</i> Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX
Structure of the <i>Lysinibacillus sphaericus</i> Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX Open
The Lysinibacillus sphaericus proteins Tpp49Aa1 and Cry48Aa1 can together act as a toxin toward the mosquito Culex quinquefasciatus and have potential use in biocontrol. Given that proteins with sequence homology to the individual proteins…
View article: Laser-induced, single droplet fragmentation dynamics revealed through megahertz x-ray microscopy
Laser-induced, single droplet fragmentation dynamics revealed through megahertz x-ray microscopy Open
The fragmentation dynamics of single water droplets from laser irradiation is studied with megahertz frame rate x-ray microscopy. Owed to the nearly refraction-free and penetrating imaging technique, we could look into the interior of the …
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: Water layer and radiation damage effects on the orientation recovery of proteins in single-particle imaging at an X-ray free-electron laser
Water layer and radiation damage effects on the orientation recovery of proteins in single-particle imaging at an X-ray free-electron laser Open
The noise caused by sample heterogeneity (including sample solvent) has been identified as one of the determinant factors for a successful X-ray single-particle imaging experiment. It influences both the radiation damage process that occur…
View article: A phenomenological model of the X-ray pulse statistics of a high-repetition-rate X-ray free-electron laser
A phenomenological model of the X-ray pulse statistics of a high-repetition-rate X-ray free-electron laser Open
Many coherent imaging applications that utilize ultrafast X-ray free-electron laser (XFEL) radiation pulses are highly sensitive to fluctuations in the shot-to-shot statistical properties of the source. Understanding and modelling these fl…