en: The controlled rotation of acoustically levitated samples is beneficial for analyzing sample properties, e.g., in a recently reported room temperature x-ray diffraction experiment, wherein thin film sample holders comprising thin film disks with short blades attached around their circumference were utilized. However, the mechanism of producing the torque and the determinant factor of the rotation direction for these planar ultrasonic rotors have been elusive. We, therefore, study the impact of the size and shape on the rotation characteristics of these ultrasonic rotors in air and further study the influence of the viscosity of fluid. Theory and experiment demonstrate the essential role of the short blades in producing the acoustic torque both in air and water. In the airborne case, the shape and arrangement of the blades are found to determine the rotation direction. In water, with a dynamic viscosity 55 times higher than that of air, we demonstrate that ultrasonic rotors down to 25-um-disk-diameter function in an optimized experimental geometry with approximately the same actuation efficiency as in air. Our results will be beneficial to further improve the applicability of the ultrasonic rotors as sample holders for airborne experiments and to explore the micrometer-scale ultrasonic rotors in liquid.

en: Size and shape dependent rotation characteristics of thin film ultrasonic rotors


$oid: OBSOLETE

en: The transverse structure of field-emission electron wave packets is governed by cathode material and geometry through the near-apex electrostatic potential, which induces electrostatic defocusing and spatial transmission filtering. To study these effects, we develop a framework for field-emission wave-packet propagation that combines finite-element electrostatic potentials with paraxial Schroedinger propagation under an effective parabolic transverse-potential approximation, together with barrier-side spatial filtering. Applied to nanometer-scale prolate hemispheroidal emitters, the method enables efficient wave-packet calculations that reproduce the expected electron-optical defocusing and show how tunneling-induced narrowing can amplify subsequent transverse expansion. We further apply the framework to a two-dimensional film-edge model of a graphene edge emitter, where the Angstrom-scale initial width leads to stronger transverse expansion. The resulting wave packets are then used to study coherent multi-site superposition, predicting either overall beam narrowing or fragmentation into multiple beamlets, which may contribute to the striated field-emission-microscopy patterns reported for graphene edges.

en: Transverse structure of field-emission electron wave packets from nanometer-scale hemispheroidal cathodes and two-dimensional film edge emitters

approval_status: approved

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.

en: PSI Data Catalog

de: PSI Data Catalog

fr: PSI Data Catalog

it: PSI Data Catalog

political_level: other

state: active

type: organization

psi

capacity: public

de: PSI Open Data Provider

type: dataset

key: guid

key: uri

value: DCAT Harvester SciCat

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente


supersampled-microscopy-dataset

en: Supersampled microscopy dataset

title_for_slug: supersampled-microscopy-dataset


en: Demonstration dataset collected with JUNGFRAU 4M at X06SA beamline

en: JUNGFRAU detector for brighter X-ray sources - solutions for IT and data science challenges in macromolecular crystallography


amr-solver-data

en:
Data of the paper "On architecture and performance of adaptive mesh refinement in an electrostatics Particle-In-Cell code" published in Computer Physics Communications.
The data is generated as part of the PhD thesis funded by the Swiss National Science Foundation (SNSF) under contract number 200021_159936.

en: AMR solver data

title_for_slug: amr-solver-data


en: Data of the paper "Matching of turn pattern measurements for cyclotrons using multiobjective optimization" published in Physical Review Accelerators and Beams. The data is generated as part of the PhD thesis funded by the Swiss National Science Foundation (SNSF) under contract number 200021_159936.

en: Data of turn pattern matching between measurement and simulation of the PSI Ring Cyclotron


en: Long-wavelength pulses from the Swiss X-ray free-electron laser (XFEL) have been used for de novo protein structure determination by native single-wavelength anomalous diffraction (native-SAD) phasing of serial femtosecond crystallography (SFX) data. In this work, sensitive anomalous data-quality indicators and model proteins were used to quantify improvements in native-SAD at XFELs such as utilization of longer wavelengths, careful experimental geometry optimization, and better post-refinement and partiality correction. Compared with studies using shorter wavelengths at other XFELs and older software versions, up to one order of magnitude reduction in the required number of indexed images for native-SAD was achieved, hence lowering sample consumption and beam-time requirements significantly. Improved data quality and higher anomalous signal facilitate so-far underutilized de novo structure determination of challenging proteins at XFELs. Improvements presented in this work can be used in other types of SFX experiments that require accurate measurements of weak signals, for example time-resolved studies.

en: Advances in long-wavelength native phasing at X-ray free-electron lasers


en:
We report a soft x-ray resonant magnetic scattering study of the spin configuration in multiferroic thin
films of Co0.975Ge0.025Cr2O4 (Ge-CCO) and CoCr2O4 (CCO) under low and high magnetic fields from 0.2 to
6.5 T. A characterization of Ge-CCO at a low magnetic field was performed, and the results were compared with
those of pure CCO. The ferrimagnetic phase transition temperature TC ≈ 95 K and the multiferroic transition
temperature TS ≈ 27 K in Ge-CCO are comparable with those observed in CCO. In Ge-CCO, the ordering wave
vector (qq0) observed below TS is slightly larger compared with that of CCO, and unlike CCO, the diffraction
intensity consists of two contributions that show a dissimilar x-ray polarization dependence. In Ge-CCO, the
coercive field observed at low temperatures was larger than the one reported for CCO. In both compounds,
an unexpected reversal of the spiral helicity, and therefore the electric polarization, was observed on simply
magnetic field cooling. In addition, we find a change in the helicity as a function of momentum transfer in the
magnetic diffraction peak of Ge-CCO, indicative of the presence of multiple magnetic spirals.

en: Raw and derived data set from the study: Magnetic field dependent cycloidal rotation in pristine and Ge-doped CoCr2O4


en: We identify a highly ordered Moiré lattice at the buried SrTiO3 (STO) - (La,Sr)(Al,Ta)-oxide (LSAT) interface by high-resolution X-ray diffraction reciprocal space mapping. We find long-ranged ordered Supercells of 106/107 unit cells of unstrained STO/LSAT, caused by complete lattice relaxation through high-temperature annealing. Transmission electron microscopy (TEM) images show that this periodicity is based on line dislocations at the interface region. The presence of such ordered Superstructures in such widely used complex oxides sets the ideal conditions for Moiré-tuned interfacial electronic modifications and ferroelectric Super-crystallinity, opening up the possibility for novel interface functionalities and impacting findings on vortex structured multilayers systems.

en: Buried Moiré Supercells through SrTiO3 nanolayer relaxation


en: Myelin insulates neuronal axons and enables fast signal transmission, constituting a key component of brain development, aging and disease. Yet, myelin-specific imaging of macroscopic samples remains a challenge. Here, we exploit myelin’s nanostructural periodicity, and use small-angle X-ray scattering tensor tomography (SAXS-TT) to simultaneously quantify myelin levels, nanostructural integrity and axon orientations in nervous tissue. Proof-of-principle is demonstrated in whole mouse brain, mouse spinal cord and human white and gray matter samples. Outcomes are validated by 2D/3D histology and compared to MRI measurements sensitive to myelin and axon orientations. Specificity to nanostructure is exemplified by concomitantly imaging different myelin types with distinct periodicities. Finally, we illustrate the method’s sensitivity towards myelin-related diseases by quantifying myelin alterations in dysmyelinated mouse brain. This non-destructive, stain-free molecular imaging approach enables quantitative studies of myelination within and across samples during development, aging, disease and treatment, and is applicable to other ordered biomolecules or nanostructures.

en: Nanostructure-specific X-ray tomography reveals myelin levels, integrity and axon orientations in mouse and human nervous tissue


en: The aim of this proposal is to image the complex vascular lesions seen in human pulmonary hypertension (PH). High resolution 3D image data can by itself, or when combined with subsequent sectioning and immunohistochemical analyses of the same specimen, create a detailed map of the distribution of pathology in 3D space. This project has the potential to advance our understanding of PH pathophysiology and increase our chances of finding relevant targets for drug development.

en:
Synchrotron Imaging of Complex Vascular Lesions in Human Pulmonary Hypertension:
Pathology Distribution in 3D Space

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.

en: PSI Data Catalog


en:
Particle accelerators are enabling tools for scientific exploration and discovery in various disciplines.  Finding optimized operation points for these complex machines is a challenging task, however, due to the large number of parameters involved and the underlying non-linear dynamics. Here, we introduce two families of data-driven surrogate models, based on deep and invertible neural networks, that can replace the expensive physics computer models.
These models are employed in multi-objective optimisations to find Pareto optimal operation points for two fundamentally different types of particle accelerators. Our approach reduces the time-to-solution for a multi-objective accelerator optimisation up to a factor of 640 and the computational cost up to 98%. The framework established here should pave the way for future on-line and real-time multi-objective optimisation of particle accelerators.

en: Data for the paper: "Fast,  efficient  and  flexible  particle  accelerator  optimisation using densely connected and invertible neural networks"

envi

en: Environment


en: Pump-probe experiment on antiferromagnetic Bragg peak

en: NaOsO3 magnetism SACLA XFEL experiment 2017/04


en:
We present a detailed low-energy muon spin rotation and x-ray magnetic circular dichroism (XMCD) investigation of the magnetic structure in ultrathin tetragonal (T)-CuO films. The measured muon-spin polarization decay indicates an antiferromagnetic (AFM) order with a transition temperature higher than 200 K. The XMCD signal obtained around the Cu L2,3 edges indicates the presence of pinned Cu
2+ moments that are parallel to the sample surface, and additionally, isotropic paramagnetic moments. The pinning of some of the Cu moments is caused by an AFM ordering consisting of moments that lie most likely in plane of the film. Moreover, pinned moments show a larger orbital magnetic moment contribution with an approximate ratio of m_orb/m_spin=1.5, indicating that these spins are located at sites with reduced symmetry. Some fractions of the pinned moments remain pinned from an AFM background even at 360 K, indicating that TN>360K. We propose a simple model that explains these experimental findings, showing that the magnetic order of the T-CuO ultrathin films differs from the theoretical predictions.

en: Magnetic order of tetragonal CuO ultrathin films


en: The associated article to these datasets describes a new genus and species, Skyttegaardia galtieri E.M.Friis, P.R.Crane & E.M.Friis. The fossils were isolated from dark clay of the early-mid Berriasian Skyttegård Member of the Rabekke Formation, collected at the Skyttegård and Arnager Bay localities, Bornholm, Denmark. The fossils were studied using SEM. Internal structures of the fossils were also investigated using synchrotron radiation X-ray tomographic microscopy at the TOMCAT Beamline, Swiss Light Source, Paul Scherrer Institute, Villigen, Switzerland. The new taxon is based on small microsporangiophores consisting of a proximal fertile portion and a distal sterile extension. The fertile portion is stalk-like with two sporangia deeply sunken into two cavities in the presumed abaxial surface. The sterile distal tip is long, horn-shaped and tapers to a slender point. Pollen grains in situ are of the Monosulcites/Cycadopites type, monocolpate, tectate-psilate. General organisation and details of epidermal features, as well as pollen morphology, are consistent with a possible relationship of Skyttegaardia galtieri to extant Cycadales. However, in the low number of partially embedded sporangia Skyttegaardia is distinct from the microsporophores of extant cycads, in which the sporangia are usually crowded on the surface of the microsporangiophores, typically in groups of two to five.

en: Synchrotron radiation X-ray tomographic microscopy datasets for a putative cycad from the earliest Cretaceous (Berriasian) of the isle of Bornholm, Denmark


en: THz FTIR spectroscopy on LiYF4:Tm


en: We present a theoretical framework to model the generation and shaping of carrier-envelope phase stable narrowband pulses by means of difference frequency generation from independently tunable optical parametric amplifiers. The simulations apply group delay dispersion (GDD) to infrared (IR) pulses to generate second-order phase-modulated mid-IR pulses. The modulation of the second-order phase of the mid-IR is dependent on the relative second-order phase of the mixed IR pulses. Changing the relative second-order phase can produce linearly chirped or Fourier-limited narrowband mid-IR pulses. The bandwidth of the mid-IR is dependent on the pulse-shaped IR pulses and the central frequency of the mid-IR pulses are unaffected by the chirp. The delay between the optical parametric amplifiers offers another degree of tunability. The introduction of a delay changes the central frequency of the generated mid-IR pulse. It also has limited impact on the bandwidth of the mid-IR and does not change the dependence of the second-order phase of the mid-IR on the relative second-order phase of the IR pulses.

en: Simulated Generation of Tunable and Shaped Narrowband THz Pulses using Difference Frequency Generation


en: Understanding ultrafast magnetization dynamics on the microscopic level is of strong current interest due to the potential for applications in information storage. In recent years, the spin-lattice coupling has been recognized to be essential for ultrafast magnetization dynamics. Magnetoelectric multiferroics of type II possess intrinsic correlations among magnetic sublattices and electric polarization (P) through spin-lattice coupling, enabling fundamentally coupled dynamics between spins and lattice. Here we report on ultrafast magnetization dynamics in a room-temperature multiferroic hexaferrite possessing ferrimagnetic and antiferromagnetic sublattices, revealed by time-resolved resonant x-ray diffraction. A femtosecond above-bandgap excitation triggers a coherent magnon in which the two magnetic sublattices entangle and give rise to a transient modulation of P. A novel microscopic mechanism for triggering the coherent magnon in this ferrimagnetic insulator based on the spin-lattice coupling is proposed. Our finding opens up a novel but general pathway for ultrafast control of magnetism.

en: Optical excitation of electromagnons in hexaferrite


en: Chloride transport by microbial rhodopsins is an essential process of which the molecular details have remained elusive, such as the mechanisms that convert light energy to drive ion pumping and ensure the unidirectionality of the transport. We combined time-resolved serial crystallography with time-resolved spectroscopy and multiscale simulations to elucidate the molecular mechanism of a chloride pumping rhodopsin and the structural dynamics throughout the transport cycle. We traced transient anion binding sites, obtained evidence for how light energy is used in the pumping mechanism, and identified steric and electrostatic molecular gates ensuring unidirectional transport. An interaction with the π-electron system of the retinal supports transient chloride ion binding across a major bottleneck in the transport pathway. These results allow us to propose key mechanistic features enabling finely controlled chloride transport across the cell membrane in this light powered chloride ion pump.

en: Dynamics and mechanism of a light-driven chloride pump - SSX datasets


en: Dynamics and mechanism of a light-driven chloride pump - datasets collected with 13.7 keV X-ray energy

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.

en: PSI Data Catalog


en:
A Muon Induced Xray Measurement (MIXE) of a hetero-structured sample of known elements and thicknesses.
The target consisted of a three-layered sandwich sample of iron (Fe), titanium (Ti), and copper (Cu) plates and was placed in vacuum.
Each layer was 500 μm thick with a diameter of 26.5 mm.
The sample was used to characterize the capabilities of MIXE at PSI. This sample emphasizes the quality of a continuous beam, and the exceptional SNR at high rates.

en: MIXE 2018 Fe/Ti/Cu sandwich sample raw data

en: Environment


en:
We report on element-resolved ultrafast magnetization dynamics in multiferroic CoCr2O4 and
Co0.975Ge0.025Cr2O4 after optical excitation above the electronic band gap. We observe demagnetization dynamics
in the range of several picoseconds, up to two orders of magnitude faster than previously reported
demagnetization in other ferrimagnetic insulators. Moreover, we find that the dynamics of the two magnetic
ions differ significantly just below the Curie point. The dynamics of the low-temperature multiferroic phase
are almost two times slower than those in the ferrimagnetic phase. This suggests that the additional magnetic
cycloidal component, which is coupled to electric polarization at low temperatures, might influence the ultrafast
magnetization dynamics.

en: Ultrafast probe of magnetization dynamics in multiferroic CoCr2O4 and Co0.975Ge0.025Cr2O4


en:
Here we report a resonant x-ray diffraction (RXD) study at the Cu L3 edge on the multichiral system CsCuCl3, exhibiting helical magnetic order in a chiral crystal structure. RXD is a powerful technique to disentangle electronic degrees of freedom due to its sensitivity to electric monopoles (charge), magnetic dipoles (spin),
and electric quadrupoles (orbital). We characterize electric quadrupole moments around Cu ascribed to the unoccupied Cu 3d orbital, whose quantization axis is off the basal plane. Detailed investigation of magnetic reflections reveals additional sinusoidal modulations along the principal axis superimposed on the reported
helical structure, i.e., a longitudinal conical (helical-butterfly) structure. The out-of-plane modulations imply significant spin-orbit interaction despite S = 1/2 of Cu2+.

en: Conical spin order with chiral quadrupole helix in CsCuCl3


en: The recently discovered superconducting nickelates are already looking quite different to their cousins, the cuprates. One big reason is the magnetic order. First, the undoped parent compound NdNiO2 appears to be non-magnetic, unlike the undoped cuprates, which are antiferromagnetic. Secondly, the hole-doped Nd1-xSrxNiO2 seems to host antiferromagnetic order as well as superconductivity and these coexisting phenomena are rare in hole-doped cuprates. Low energy muon spin relaxation provides the ideal tool to probe the magnetism in this new family of superconductors.

en: Determining the nature of the magnetism in infinite layer nickelate superconductors


en: Incomplete cancellation of collinear antiparallel spins gives rise to ferrimagnetism. Even if the oppositely polarized spins are owing to the equal number of a single magnetic element having the same valence state, in principle, a ferrimagnetic state can still arise from the crystallographic inequivalence of the host ions. However, experimental identification of such a state as “ferrimagnetic” is not straightforward because of the tiny magnitude expected for M and the requirement for a sophisticated technique to differentiate similar magnetic sites. We report a synchrotron-based x-ray investigation on an epitaxial film of CaFe2O4, which exhibits two magnetic phases with similar energies, performed at the Fe L2,3 edges. We find that while one phase of CaFe2O4 is antiferromagnetic, the other one is “ferrimagnetic” with an antiparallel arrangement of an equal number of spins between two distinct crystallographic sites with very similar local coordination environments. Our results further indicate two distinct origins of an overall minute M; one is intrinsic, from distinct Fe3+ sites, and the other one is extrinsic, arising from defective Fe2+ likely forming weakly-coupled ferrimagnetic clusters. These two origins are uncorrelated and have very different coercive fields. Hence, this work provides a direct experimental demonstration of “ferrimagnetism” solely due to crystallographic inequivalence of the Fe3+ as the origin of the weak M of CaFe2O4.

en: Ferrimagnetism in CaFe2O4


en: In the corresponding article to these data sets, we explore the flow dynamics for two-phase flow in a porous medium (a bioclastic carbonate rock). We use state-of-the-art synchrotron X-ray tomography to capture the fluid dynamics within the pore space, with a temporal resolution of 1 s. The rock sample was initially saturated with brine (DI water doped with 15%wt. KI) before brine and nitrogen gas were injected simultaneously. As the gas establishes a path through the pore space, the flow dynamics are transient. Eventually, an equilibrium is established, where the gas saturation oscillates about a constant mean value; this is referred to as steady state. There are 9 data sets, with all the dynamics captured during steady state. We explore 3 total flow rates (brine flow rate + nitrogen flow rate): 0.1ml/min, 0.4ml/min, 0.7ml/min. With 3 fractional flows (brine flow rate / total flow rate) explored for each total flow rate: 0.85, 0.7 and 0.5. The images were captured with a voxel size of 2.75 µm3. In these data sets we observe the development of intermittent flow pathways, and the stability of these pathways when perturbed by a change in the flow rate .

en: The development and stability of intermittent fluid flow pathways during multiphase flow in porous media - initial state data


en: Understanding the ultrashort time scale structural dynamics of the FeRh metamagnetic phase transition is a key element in developing a complete explanation of the mechanism driving the evolution from an antiferromagnetic to ferromagnetic state. Using an X‐ray free electron laser we determine, with sub‐ps time resolution, the time evolution of the (–101) lattice diffraction peak following excitation using a 35 fs laser pulse. The dynamics at higher laser fluence indicates the existence of a transient lattice state distinct from the high temperature ferromagnetic phase. By extracting the lattice temperature and comparing it with values obtained in a quasi‐static diffraction measurement, we estimate the electron–phonon coupling in FeRh thin films as a function of laser excitation fluence. A model is presented which demonstrates that the transient state is paramagnetic and can be reached by a subset of the phonon bands. A complete description of the FeRh structural dynamics requires consideration of coupling strength variation across the phonon frequencies.

en: Raw data of the SACLA XFEL experiment 2021/05, Proposal Number: 2021A8026 on FeRh (Determination of sub‐ps lattice dynamics in FeRh thin films)


en: We present a detailed atomistic picture of the oxidation mechanism of Co nanoparticles and its impact on magnetism by experimentally following the evolution of the structure, chemical composition, and magnetism of individual, gas-phase grown Co nanoparticles during controlled oxidation. The early stage oxidation occurs in a two-step process characterized by (i) the initial formation of small CoO crystallites randomly distributed across the nanoparticle surface, until their coalescence leads to structural completion of the oxide shell and passivation of the metallic core; (ii) progressive conversion of the CoO shell to Co3O4, accompanied by void formation due to the nanoscale Kirkendall effect. The Co nanoparticles remain highly reactive toward oxygen during phase (i), demonstrating the absence of a pressure gap whereby a low reactivity at low pressures is postulated. Our results provide an important benchmark for an improved understanding of the magnetism of oxidized cobalt nanoparticles, with potential implications on their performance in catalytic reactions.

en: Absence of a pressure gap and atomistic mechanism of the oxidation of pure Co nanoparticles

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.


chiral-phonons-probed-by-x-rays

en: The concept of quasiparticles is a landmark of condensed matter physics. The symmetry of quasiparticles is of particular importance to attaining emergent phenomena in both equilibrium and nonequilibrium states. Whereas recent exploration has demonstrated chiral fermions and their relevance in emergent phenomena closely relating to topology, the experimental verification of chiral phonons (bosons) remains challenging despite their expected strong impact on fundamental physical properties. Here we show experimental proof of chiral phonons by means of resonant inelastic X-ray scattering with circularly polarized X rays. We show how intrinsically chiral circularly polarized X rays couple to circular phonons at different positions in reciprocal space, principally being able to determine the chiral dispersion of a lattice mode. Our experimental proof of chiral phonons demonstrates a new degree of freedom in condensed matter that is not only of fundamental importance but also of inspiring unconventional ideas to extract emergent phenomena.

en: Chiral phonons probed by X rays

en: PSI Data Catalog

title_for_slug: chiral-phonons-probed-by-x-rays


en: The data available here consists of XPEEM and HR-STEM raw data that was used for a publication entitled "Absence of a pressure gap and atomistic mechanism of the oxidation of pure Co nanoparticles" by Jaianth Vijayakumar, Tatiana M. Savchenko, David M. Bracher, Gunnar Lumbeeck, Armand Beche, Jo Verbeeck, Stefan Vajda, Frithjof Nolting, C.A.F. Vaz, and Armin Kleibert. A detailed list of contents is provided in the "Content of source files and raw data collection" document.

en: Raw data for publication: "Absence of a pressure gap and atomistic mechanism of the oxidation of pure Co nanoparticles"

envi

en: Environment


en: The binding and release of ligands from their protein targets is central to fundamental biological processes as well as to drug discovery. Photopharmacology introduces chemical triggers that allow the changing of ligand affinities and thus biological activity by light. Insight into the molecular mechanisms of photopharmacology is largely missing because the relevant transitions during the light-triggered reaction cannot be resolved by conventional structural biology. Using time-resolved serial crystallography at a synchrotron and X-ray free-electron laser, we have captured the release of azo-combretastatin A4 and the resulting conformational changes in tubulin. Nine structural snapshots from 1 ns to 100 ms complemented by simulations show how cis-to-trans isomerization of the azobenzene bond leads to a switch in ligand affinity, opening of an exit channel, and collapse of the binding pocket upon ligand release. The resulting global backbone rearrangements are related to the action mechanism of tubulin-binding drugs against gout, cancer, and COVID-19.

en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: 10 nanoseconds after photoactivation.


en: Vision is initiated by the rhodopsin family of light-sensitive G protein-coupled receptors (GPCRs). A photon is absorbed by the 11-cis retinal chromophore of rhodopsin which isomerises within 200 femtoseconds to the all-trans conformation, thereby initiating the cellular signal transduction processes that ultimately lead to vision. However, the intramolecular mechanism by which the photoactivated retinal induces the activation events inside rhodopsin remains elusive. In this work, we use ultrafast time-resolved crystallography at room temperature to determine how an isomerised twisted all-trans retinal stores the photon energy required to initiate protein conformational changes associated with the formation of the G protein-binding signalling state. The distorted retinal at 1 ps time-delay of photoactivation has pulled away from half of its numerous interactions with its binding pocket, and the excess of the photon energy is released through an anisotropic protein breathing motion in the direction of the extracellular space. Strikingly, the very early structural motions in the protein side chains of rhodopsin appear in regions involved in later stages of the conserved Class A GPCR activation mechanism. Our work sheds light on the earliest stages of vision in vertebrates and points to fundamental aspects of the molecular mechanisms of agonist-mediated GPCR activation.

en: ULTRAFAST STRUCTURAL CHANGES DIRECT THE FIRST MOLECULAR EVENTS OF VISION. Gruhl et al. 2023, Nature.


en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: 1 nanosecond after photoactivation.


en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: 100 nanoseconds after photoactivation.


en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: 1 microsecond after photoactivation.


en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: 100 microseconds after photoactivation.


en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: 1 millisecond after photoactivation.


en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: 10 milliseconds after photoactivation.


en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: Apo state

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.


en: Calibrated and reconstructed data for the SciFi sub-detector of the Mu3e experiment


en: The files contain the calibrated and reconstructed data collected during test beam campaigns at PSI in 2020 and 2021 intended to characterize the performance of the SciFi subdetector of the Mu3e experiment

en: Development of the Scintillating Fiber Timing Detector for the Mu3e Experiment

en: PSI Data Catalog


en: Electromagnons are emergent collective excitations that involve both vibrational and magnetic characters, arising from strong coupling between the lattice and spins. Although previous experimental studies have successfully observed the spin dynamics of a coherent electromagnon, the associated atomic motions have not been directly observed. Here we use time-resolved hard X-ray diffraction to directly measure the ultrafast structural motion following the excitation of a coherent electromagnon by an intense THz pulse in a multiferroic hexaferrite. Comparing the dynamics of two different components, one striking outcome is the different phase shifts relative to the driving field, gives deeper insights into the excitation process of the electromagnons. The observation of combined lattice and magnetization dynamics of the electromagnon resonance paves the way to access the magnetoelectric coupling strength in ultrafast timescales, which remains a missing fundamental parameter for ultrafast control of magnetism in multiferroics.

en: Non-equilibrium dynamics of spin-lattice coupling

en: Environment


en: Dark and light CrystFEL stream files for every timepoint collected during beamtime 19638

en: stream files produced from experiment p19638


en: NavCt crystal pictures taken by light microscope at the PSI crystallisation facility.

en: 3D Crystal pictures of NavCT voltage-gated sodium channel


en: Test of scicat

en: Test 2


en: In this dataset the catalytic fast pyrolysis of ortho-methoxyphenol isomers was investigated over different zeolites. The data is part of a manuscript submitted to the journal Nat. Commun., entitled " Tuning the Zeolite Acidity Enables Selectivity Control by Suppressing Ketene Formation in Lignin Catalytic Pyrolysis". This work is supported by the Swiss National Science Foundation (project number 200021_178952).

en: Data: Tuning the Zeolite Acidity Enables Selectivity Control by Suppressing Ketene Formation in Lignin Catalytic Pyrolysis


en: Data to reproduce the experiments described in the paper: "Image2Reg: Linking Chromatin Images to Gene Regulation using Genetic perturbations screens" by Daniel Paysan, Adityanarayanan Radhakrishnan, G.V. Shivashankar and Caroline Uhler. The raw imaging data from Rohban et al. (2017) and from the Joint Undertaking in Morphological Profiling Cell Painting Consortium (Chandrasekaran et al., 2023) used in the study was obtained from IDR0033 available at "http://idr-demo.openmicroscopy.org/webclient/?show=screen-1751" , respectively from the Cell Painting Gallery on the Registry of Open Data on AWS "https://registry.opendata.aws/cellpainting-gallery/". Please note that these data resources need to be appropriately referenced if this dataset is used. Please refer to the above mentioned paper for a complete list of the used data sets.

en: Data set for the manuscript: Image2Reg - Linking Chromatin Images to Gene Regulation using Genetic Perturbation Screens


en: We present a detailed study of the magnetic, spectroscopic and structural properties of ultrathin LaMnO3 films deposited on SrTiO3(001) substrates by oxide molecular beam epitaxy. We find that the as-grown LaMnO3 films are slightly reduced and present a significant magnetic moment, while annealing to 600 oC fully oxidises and enhances its magnetic properties. From synchrotron x-ray photoemission spectromicroscopy, we find the presence of Sr, Ca and Si in the LaMnO3 film that diffuse from the SrTiO3 substrate; these impurities act as hole dopants, and can explain the presence of ferromagnetism in LaMnO3. This work highlights the importance of cation mobility at the elevated growth temperature in modifying the magnetic properties of ultrathin LaMnO3 films.

en: Role of interdiffusion on the magnetism of ultrathin LaMnO3 films

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.


en: Acoustic levitation has attracted attention in terms of chemical and biochemical analysis in combination with various analytical methods because of its unique container-less environment for samples that is not reliant on specific material characteristics. However, loading samples with very high viscosity is difficult. To expand the scope, we propose the use of polymer thin films as sample holders, whereby the sample is dispensed on a film that is subsequently loaded onto an acoustic levitator. When applied for protein crystallography experiments, rotation controllability and positional stability are important prerequisites. We therefore study the acoustic levitation and rotation of thin films with an aspect ratio (the diameter-to-thickness ratio) of 80–240, which is an order of magnitude larger than those reported previously. For films with empirically optimized shapes, we find that it is possible to control the rotation speed in the range of 1–4 rotations per second while maintaining a positional stability of 12 ± 5 µm. The acoustic radiation force acting on the films is found to be a factor of 26–30 higher than that for same-volume water droplets. We propose use cases of the developed films for protein crystallography experiments and demonstrate data collections for large single crystal samples at room temperature.

en: Data for Acoustic levitation and rotation of thin films and their application for room temperature protein crystallography

en: PSI Data Catalog


en:
Ductal carcinoma in situ (DCIS) is a pre-invasive tumor that can give rise to invasive breast cancer, a
leading cause of cancer death. We generated a large-scale tissue microarray imaging dataset, stained for
chromatin using DAPI, from 560 tissue samples from 122 patients at 3 disease stages and 11 phenotypic
categories of the tumor during DCIS progression. We investigated what cell or tissue features mark DCIS
progression and if such features could be obtained from chromatin images alone without the use of
highly multiplexed staining or high-throughput sequencing. Using unsupervised representation learning
methods, we identified eight distinct morphological cell states just based on the chromatin images and
showed that these distinct cell states were associated with interpretable nuclear and chromatin features.
All cell states were observed in all 3 disease stages and 11 phenotypic categories with different
proportions, indicating that cell states that are enriched in invasive cancer already exist in small fractions
in normal breast tissue. Tissue-level analysis revealed that the spatial organization of the cell states, in
terms of a cell state’s position relative to the ducts and relative to each other, were significantly altered
during DCIS progression. Importantly, we showed that disease stage and phenotypic category could be
accurately predicted just based on statistics of cell state neighborhoods. Collectively, our analysis
demonstrates that chromatin imaging represents a powerful measure of cell state and disease stage of
DCIS, thereby providing a simple and effective imaging-based biomarker for tumor progression.

en: Imaging data related to the paper "Unsupervised representation learning of chromatin images identifies changes in cell state and tissue organization during DCIS progression"

en: Environment


en: We report the observation of fully magnetically polarized ultrathin La0.8Sr0.2MnO3 films by using LaMnO3 and La0.45Sr0.55MnO3 buffer layers grown epitaxially on SrTiO3(001) substrates by molecular beam epitaxy. Specifically, we show that La0.8Sr0.2MnO3 films grown on 12-unit-cell LaMnO3 have bulk-like magnetic moments starting from a single unit cell thickness, while for the 15-unit-cell La0.45Sr0.55MnO3 buffer layer, the La0.8Sr0.2MnO3 transitions from an antiferromagnetic state to a fully spin-polarized ferromagnetic state at 4 unit cells. The magnetic results are confirmed by X-ray magnetic circular dichroism, while linear dichroic measurements carried out for the La0.8Sr0.2MnO3/La0.45Sr0.55MnO3 series show the presence of an orbital reorganization at the transition from the antiferromagnetic to ferromagnetic state corresponding to a change from a preferred in-plane orbital hole occupancy, characteristic of the A-type antiferromagnetic state of La0.45Sr0.55MnO3, to preferentially out of plane. We interpret our findings in terms of the different electronic charge transfers between the adjacent layers, confined to the unit cell in the case of insulating LaMnO3 and extended to a few unit cells in the case of conducting La0.45Sr0.55MnO3. Our work demonstrates an approach to growing ultrathin mixed-valence manganite films that are fully magnetically polarized from the single unit cell, paving the way to fully exploring the unique electronic properties of this class of strongly correlated oxide materials.

en: Fully Magnetically Polarized Ultrathin La0.8Sr0.2MnO3 Films


en: Reconstruction code for burst ptychography and tomography used at the at the cSAXS beamline, Swiss Light Source in Paul Scherrer Institute.

en: X-ray Tomography of a Data Processing Chip at 4 nm Resolution


en: Data of a computer chip obtained by using Ptychographic X-ray computed tomography (PXCT) with a 4.2 nm voxel size in 3D. The sample pillar diameter was 5 micrometers and the sample was acquired at the cSAXS beamline, Swiss Light Source in Paul Scherrer Institute.


en: The evolution of the magnetic ground state of ultrathin 0–10 unit cells (uc) thick La0.8Sr0.2MnO3 films interfaced to an antiferromagnetic La0.45Sr0.55MnO3/SrTiO3(001) buffer layer was investigated with x-ray photoemission electron microscopy. For 0–3 uc La0.8Sr0.2MnO3, we observe antiferromagnetic domains but no ferromagnetic contrast, showing that nominally ferromagnetic La0.8Sr0.2MnO3 adopts the antiferromagnetic ground state of the buffer layer. For larger thicknesses, ferromagnetic domains emerge, confirming that the additional layers revert to the ferromagnetic ground state. We also observe a drastic increase in the complexity of the domain configuration between 3 and 5 uc, which we attribute to competing magnetic and electronic ground states in the system. We attribute the interfacial modified magnetic ground state to charge sharing at the interface due to the chemical potential mismatch, which leads to hole doping at the La0.8Sr0.2MnO3 interface. The present work sheds light on the impact of charge sharing at the interface of complex oxide materials, in particular on the magnetic and electronic states, and presents a strategy for modulating the electronic ground state properties at metallic interfaces.

en: Charge-exchange-driven interfacial antiferromagnetic ground state in La0.8Sr0.2MnO3 ultrathin films


en: Morphology and defects in 3D self-assembled diamond networks


en: The resonant excitation of electronic transitions with coherent laser sources creates quantum coherent superpositions of the involved electronic states. Most time-resolved studies have focused on gases or isolated subsystems embedded in insulating solids, aiming for applications in quantum information1–6. Here, we focus on the coherent control of orbital wavefunctions in the correlated quantum material Tb2Ti2O7, which forms an interacting spin liquid ground state. We show that resonant excitation with a strong THz pulse creates a coherent superposition of the lowest energy Tb 4f states. The coherence manifests itself as a macroscopic oscillating magnetic dipole, which is detected by ultrafast resonant x-ray diffraction. We envision the coherent control of orbital wavefunctions demonstrated here to become a new tool for the ultrafast manipulation and investigation of quantum materials.

en: Coherent control of rare earth 4f shell wavefunctions in the quantum spin liquid Tb2Ti2O7 Source Data


en: The interaction of magnetic order and spontaneous polarization is a fundamental coupling with the prospect for the control of electronic properties and magnetism. The connection among magnetic order, charge localization and associated metal-insulator transition (MIT) are cornerstones for materials control. Materials that combine both effects are therefore of great interest for testing models that claim the occurrence of spontaneous polarization from and magnetic charge order. One class of materials proposed to combine these functionalities is the family of RNiO3 (R: lanthanide or Y), whose members show a clear MIT and an antiferromagnetic ground state and for which an electric polarization has been predicted. Using resonant magnetic x-ray scattering with circular polarization and an applied electric field we show that YNiO3 possess a magnetic structure containing domains of spin-rotations that are consistent with an electric polarization. We show a reversal of the magnetic structure with the applied electric field confirming that charge ordered RNiO3 are magnetoelectric type II multiferroics with a MIT.

en: Magnetoelectric effect in multiferroic nickelate perovskite YNiO3

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.


en: In this paper we present a model system built out of artificially layered materials, allowing us to understand the interrelation of magnetic phases with the metallic-insulating phase at long length scales, and enabling new strategies for the design and control of materials in devices. The artificial model system consists of superlattices made of SmNiO3 and NdNiO3 layers, – two members of the fascinating rare earth nickelate family, having different metal-to-insulator and magnetic transition temperatures. By combining two complementary techniques—resonant elastic x-ray scattering and muon spin relaxation—we show how the magnetic order evolves, in this complex multicomponent system, as a function of temperature and superlattice periodicity. We demonstrate that the length scale of the coupling between the antiferromagnetic and paramagnetic phases is longer than that of the electronic metal-insulator phase transition—despite being subsidiary to it. This can be explained via a Landau theory—where the bulk magnetic energy plus a gradient cost between magnetic and nonmagnetic phases is considered. These results provide a clear understanding of the coupling of magnetic transitions in systems sharing identical order parameters.

en: Coupling of magnetic phases at nickelate interfaces (SNO-NNO)

en: PSI Data Catalog


en: In this study, we explore the intricate interplay between the electronic properties within the solid and field emission beams characteristics. By examining the fundamental principles governing field emission, we investigate how transverse momentum impact the propagation of the emitted electron beams. We demonstrate that transverse momentum and the spatial coherence of the emission source significantly affect beam properties, leading to notable changes in interference patterns.

en: Beam Divergence and Interference Characteristics of Field Emission Beam

en: Environment


en: Acoustic tweezers comprising a surface acoustic wave chip and a disposable silicon microfluidic chip are potentially advantageous to stable and cost-effective acoustofluidic experiments while avoiding the cross-contamination by reusing the surface acoustic wave chip and disposing of the microfluidic chip. For such a device, it is important to optimize the chip-to-chip bonding and the size and shape of the microfluidic chip to enhance the available acoustic pressure. In this work, aiming at studying samples with the size of a few tens of microns, we explore the device structure and assembly method of acoustic tweezers. By using a polymer bonding layer and shaping the silicon microfluidic chip via deep reactive ion etching, we were able to attain the acoustic pressure up to 2 MPa with a corresponding acoustic radiation pressure of 0.2 kPa for 50 MHz ultrasound, comparable to reported values at lower ultrasound frequencies. We utilized the fabricated acoustic tweezers for non-contact viscoelastic deformation experiments of soft matter and  trapping of highly motile cells. These results suggests that the feasibility of the hybrid chip approach to attaining the high acoustic force required to conduct acoustomechanical testing of small soft matters and cells.

en: Dataset for Surface-acoustic-wave driven silicon microfluidic chips for acoustic tweezing of motile cells and viscoelastic microbeads


en: Resonant X-ray diffraction (RXD) provides a unique capability to investigate electronic ordered states in matter. The circular dichroism in RXD can determine the absolute chirality formed by anisotropic multipole arrangement. Here, we demonstrate that the scattering interference between distinct atomic electric multipoles can create circular contrast in resonant RXD even in a non-chiral crystal. These general considerations are applied to 1T-TiSe2, where recently reported circular dichroism in RXD was used to claim chiral charge density wave order. We show that the experimental observations are well reproduced by our ab initio calculations on the basis of the centrosymmetric crystal structure. Our results not only illuminate a way for a better understanding of possible chiral electronic order but also propose a general approach to extract buried high-order atomic multipoles via circular contrast in RXD. Besides, we discuss the difference in the circular dichroism of RXD originated by crystal chirality in chiral crystals and the interference effect in non-chiral crystals.

en: Non-chiral 1T-TiSe2 creates circular dichroism in resonant X-ray diffraction via multipole scattering interference


en: This dataset contains tomographic data (grayscale and segmented) of the commercial Fumasep bipolar membrane assembled in a CO2-electrolyzer. One sample is a fully functional cell, while the other does not contain catalyst layers to avoid metal artifacts. The samples were imaged in dry and water saturated state.

en: Laboratory source X-ray tomographic microscopy of bipolar membrane swelling in an assembled CO2-electrolyzer


cd-rixs-data-on-cuo

en: Resonant inelastic x-ray scattering (RIXS) has become a prominent technique to study quasiparticle excitations. With advances in polarization analysis capabilities at different facilities, RIXS offers exceptional potential for investigating symmetry-broken quasiparticles like chiral phonons and magnons. At optical wavelengths birefringence can severely affect polarization states in low-symmetry systems. Here we show its importance for soft x-ray resonances. Given the growing interest in Circular Dichroism (CD) in RIXS, it is important to evaluate how birefringence may affect the RIXS spectra of anisotropic systems. We investigate CuO, a well-known anisotropic material, using Cu L3-edge RIXS and detect significant CD in both magnetic and orbital excitations in the collinear antiferromagnetic phase. We demonstrate that the CD can be modeled by a proper treatment of RIXS scattering amplitudes derived from single-ion calculations with birefringence. Recognizing these effects is crucial for unambiguous identification of subtle dichroic effects induced by symmetry-broken quasiparticles. Furthermore, the combined sensitivity of RIXS and birefringence to local symmetry presents an opportunity to study microscopic changes driven by external perturbations.

en: CD RIXS data on CuO

title_for_slug: cd-rixs-data-on-cuo


en: Chirality is a fundamental symmetry element existing at disparate scales and in many categories of scientific fields. Even though symmetry breaking is an indispensable concept for describing qualitatively distinct phenomena, symmetry cannot quantitatively predict measurable quantities. Since chirality is ternary, i.e., left-handed, right-handed, or achiral, the role of its “amplitude” in material properties is habitually not addressed. Considering the role of “amplitude” for time-reversal symmetry breaking, which can be described by magnetization, chirality amplitude is intuitively a key quantity for controlling emergent phenomena. Here, we propose two types of chiral order parameters and demonstrate the tunability of their amplitude at ultrafast timescales. Resonant X-ray diffraction with circular polarization is an established technique to measure crystal chirality directly. Extending this technique to the time domain, we quantify the ultrafast change in chirality amplitude in real time after an optical excitation. Besides, using a THz excitation, we observe oscillations in the resonant diffraction intensities with specific phonon frequencies. This indicates the creation of additional asymmetry, which could also be described as an enhancement in chirality amplitude. Our proposed concept of chirality amplitude and its ultrafast control may lead to a unique approach to control chirality-induced emergent phenomena at ultrafast timescales.

en: Tuning chirality amplitude at ultrafast timescales


en: Van der Waals (vdW) materials exhibit a variety of states that can be switched with low power at low temperatures, offering a viable cryogenic "flash memory" required for the classical control electronics for solid-state quantum information processing. In 1T-TaS2, a non-volatile metallic 'hidden' state can be induced from an insulating equilibrium charge-density wave ground state using either optical or electrical pulses. Given that conventional memristors form localized, filamentary channels which support the current, a key question for design concerns the geometry of the conduction region in highly energy-efficient 1T-TaS2 devices. Here, we report in operando micro-beam X-ray diffraction, fluorescence, and concurrent transport measurements, allowing us to spatially image the non-thermal hidden state induced by electrical switching of 1T-TaS2. Our results reveal a long-range ordered, non-filamentary switched state that extends well below the electrodes, implying that the self-organized, collective growth of the hidden phase is driven by a combination of charge flow and lattice strain. Our unique combination of techniques showcases the potential of non-destructive, three-dimensional X-ray imaging to study bulk switching properties in microscopic detail, namely electrical control of the vdW layer stacking.

en: Imaging of electrically controlled van der Waals layer stacking in 1T-TaS2

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.


en: Raw data associated with the paper entitled 'Pinning of antiferromagnetic domain walls and domain structure in ultrathin La0.45Sr0.55MnO3 films'.

en: PSI Data Catalog


en: Aligned complex-valued projections and tomographic datasets from 3 PXCT acquisitions on the same catalyst specimen primarily composed of zeolite, alumina, and nickel, acquired at 3 different photon energies close to the nickel absorption edge. The file information.txt contains a description of the data. We also include the software scripts used to process the data.

en: Aligned complex-valued projections and 3D tomographic datasets from a catalyst specimen


en: The data available here consists of XPEEM, SQUID, transport, RHEED, and atomic force probe microscopy raw data that was used for a publication entitled "Direct Imaging of the Magnetoelectric Coupling in BaTiO3/La0.9Ba0.1MnO3 Multiferroic Heterostructures" by F. Stramaglia, G. Panchal, L. Tovaglieri, C. Lichtensteiger, F. Nolting, and C. A. F. Vaz.

envi

en: Environment


en: The binding and release of ligands from their protein targets is central to fundamental biological processes as well as to drug discovery. Photopharmacology introduces chemical triggers that allow the changing of ligand affinities and thus biological activity by light. Insight into the molecular mechanisms of photopharmacology is largely missing because the relevant transitions during the light-triggered reaction cannot be resolved by conventional structural biology. Using time-resolved serial crystallography at a synchrotron and X-ray free-electron laser, we have captured the release of azo-combretastatin A4 and the resulting conformational changes in tubulin. Nine structural snapshots from 1 ns to 100 ms complemented by simulations show how cis-to-trans isomerization of the azobenzene bond leads to a switch in ligand affinity, opening of an exit channel, and collapse of the binding pocket upon ligand release. The resulting global backbone rearrangements are related to the action mechanism of tubulin-binding drugs against gout, cancer, and COVID-19.

en: Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography: 10 microseconds after photoactivation.


en: The associated article to this dataset describes a new genus and species, Renbernia zhoui E.M.Friis, P.R.Crane & K.R.Pedersen from the Early Cretaceous (early-middle Albian) mesofossil flora collected in Potomac Group sediments at the Puddledock locality, Virginia, U.S.A. The new taxon is based on microsporangiate structures with Decussosporites-type pollen in situ in densely arranged microsporangiophores. The microsporangia are elongate with extrorse and valvate dehiscence. Synchrotron radiation X-ray tomographic microscopy shows that they are bisporangiate. The in situ Decussosporites-type pollen is elliptical with an unusual arrangement of apertures. On the presumed distal face there is a long median colpus flanked laterally by two equally long lateral colpi. On the presumed proximal side there is a short transverse colpus perpendicular to the longitudinal colpi. Renbernia zhoui is compared to Brenneria potomacensis, another microsporangiate structure from the Potomac Group sediments with Decussosporites-type pollen in situ. B. potomacensis is slightly older than Renbernia zhoui and is distinguished by the more rounded microsporangia and the pollen is more distinctly saccate. A comparison with the extinct pollen genus Eucommiidites and a possible link of Renbernia zhoui to the Bennettitales-Erdtmanithecales-Gnetales group, which is diverse and common in the Puddledock mesofossil flora, is discussed.

en: Extinct seed plant diversity in the Early Cretaceous: An enigmatic new microsporangiate fossil with Decussosporites pollen in situ


en:
Circular dichroism observed by resonant x-ray diffraction at the Cu L3 edge was investigated in a chiral antiferromagnet, Pb(TiO)Cu4(PO4)4, which shows magnetic quadrupole order (TN = 7K). At temperatures
above TN, space-group-forbidden reflection 100 is observed due to the anisotropic tensor of susceptibility (ATS) scattering. With decreasing temperature, the reflection intensity shows substantial circular dichroism below
TN. We found one-to-one correspondence between the sign of the circular dichroism and that of the sample’s crystallographic chirality. In addition, the reflection intensity depends on the product of poling magnetic and
electric fields. The circular dichroism observed in this study is interpreted as the interference between the ATS and the magnetic scatterings. This finding shows that the interference scattering probes both the chirality and the
order parameter of the magnetic quadrupole order in this chiral antiferromagnetic.

en: Chirality and magnetic quadrupole order in Pb(TiO)Cu4(PO4)4 probed by interference scattering in resonant x-ray diffraction


en: Data to reproduce the experiments described in the paper: "Image2Reg: Linking Chromatin Images to Gene Regulation using Genetic perturbations screens" by Daniel Paysan, Adityanarayanan Radhakrishnan, G.V. Shivashankar and Caroline Uhler. The raw imaging data from Rohban et al. (2017) and from the Joint Undertaking in Morphological Profiling Cell Painting Consortium (Chandrasekaran et al., 2023) used in the study was obtained from IDR0033 available at "http://idr-demo.openmicroscopy.org/webclient/?show=screen-1751" , respectively from the Cell Painting Gallery on the Registry of Open Data on AWS "https://registry.opendata.aws/cellpainting-gallery/". Please note that these data resources need to be appropriately referenced if this dataset is used. Please refer to the above mentioned paper for a complete list of the used data sets.

en: Data for Image2Reg


en: Multiple genomic and proteomic studies have suggested that peripheral blood mononuclear cells (PBMCs) respond to tumor secretomes and thus could provide possible avenues for tumor prognosis and treatment evaluation. We hypothesized that the chromatin organization of PBMCs obtained from liquid biopsies, which integrates secretome signals with gene expression programs, provides efficient biomarkers to characterize tumor signals and the efficacy of proton therapy in tumor patients. In the paper associated to the enclosed data set, we show that chromatin imaging of PBMCs combined with machine learning methods provides such robust and predictive chromatin biomarkers. Our work shows that such chromatin biomarker enable the accurate diagnoses of different tumor types and monitoring of treatment effects of patients undergoing proton therapy and thus highlights their potential for accurate cancer diagnostics and therapy evaluation.

en: Imaging data related to the paper: "Imaging and AI based Chromatin Biomarkers for Diagnosis and Therapy Evaluation from Liquid Biopsies" by Kiran Challa* and Daniel Paysan*, Dominic Leiser, Nadia Sauder, Damien C. Weber and G.V. Shivashankar.


en: The controlled rotation of acoustically levitated samples is beneficial for analyzing sample properties, e.g., in a recently reported room temperature x-ray diffraction experiment, wherein thin film sample holders comprising thin film disks with short blades attached around their circumference were utilized. However, the mechanism of producing the torque and the determinant factor of the rotation direction for these planar ultrasonic rotors have been elusive. We, therefore, study the impact of the size and shape on the rotation characteristics of these ultrasonic rotors in air and further study the influence of the viscosity of fluid. Theory and experiment demonstrate the essential role of the short blades in producing the acoustic torque both in air and water. In the airborne case, the shape and arrangement of the blades are found to determine the rotation direction. In water, with a dynamic viscosity 55 times higher than that of air, we demonstrate that ultrasonic rotors down to 25-μm-disk-diameter function in an optimized experimental geometry with approximately the same actuation efficiency as in air. Our results will be beneficial to further improve the applicability of the ultrasonic rotors as sample holders for airborne experiments and to explore the micrometer-scale ultrasonic rotors in liquid.

en: Data for Size and shape dependent rotation characteristics of thin film ultrasonic rotors

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.


en: A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly elusive. Here, we carry out hybrid functional molecular dynamics to unveil the ultrafast solvation mechanism leading to the hydrated electron. In the pre-hydrated regime, the electron is found to repeatedly switch between a quasi-free electron state in the conduction band and a localized state with a binding energy of 0.26 eV, which we assign to the wet electron. This transient state self-traps in a region of the liquid which extends up to ∼4.5 Å and involves a severe disruption of the hydrogen-bond network. Our picture provides an unprecedented view on the nature of the wet electron, which is instrumental to understand the properties of this fundamental species in liquid water.

en: Picture of Wet Electron: A Localized Transient State in Liquid Water

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

value: DCAT Harvester Materials Cloud

first-principles

display_name: first-principles

hydrated-electron

display_name: hydrated-electron

liquid-water

display_name: liquid-water

molecular-dynamics

display_name: molecular-dynamics

wet-electron

display_name: wet-electron


en:
Project abstract: In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C6 olefin isomers, resulting from the use of different porous materials as catalysts. The MOF-74 class of materials has shown promise in catalyzing the dimerization of propene with high selectivity for valuable linear olefin products. We show that experimentally observed changes in the product distribution can be explained in terms of the contribution of the pores to the free energy of formation, which are directly computed using molecular simulation. Our model is used to screen a library of 118 existing and hypothetical MOF and zeolite structures to study how product distribution can be tuned by changing pore size, shape, and composition of porous materials. Using these molecular descriptors, catalyst properties are identified that increase the selective reaction of linear olefin isomers, which are valued as industrial feedstocks. A pore size commensurate with the size of the desired linear products enhances linear conversion by sterically hindering the branched isomers. Another promising feature is the presence of open metal sites, which interact with the olefin π-bond to provide favorable binding sites for the linear isomers.

About this entry: We provide the geometrical framework descriptors, linear conversions, and thermodynamic data for the 118 frameworks screened in this study, as well as thermodynamics of adsorption properties computed for 12 C6 olefin isomers in each framework. For details about the methods used to obtain these data, please see the corresponding paper (DOI: 10.1021/acscatal.7b00712). The data provided here was used to create the scatter plots in the original paper and can be used to find the product distribution and adsorption properties for all of the materials considered in the study.

en: Predicting Product Distribution of Propene Dimerization in Nanoporous Materials (Data Download)

envi

en: Environment

metalorganic-frameworks

display_name: metalorganic-frameworks

molecular-simulation

display_name: molecular-simulation

monte-carlo

display_name: monte-carlo

product-distribution

display_name: product-distribution

propene-dimerization

display_name: propene-dimerization

zeolites

display_name: zeolites


en: Molecular self-assembly plays a very important role in various aspects of technology as well as in biological systems. Governed by covalent, hydrogen or van der Waals interactions - self-assembly of alike molecules results in a large variety of complex patterns even in two dimensions (2D). Prediction of pattern formation for 2D molecular networks is extremely important, though very challenging, and so far, relied on computationally involved approaches such as density functional theory, classical molecular dynamics, Monte Carlo, or machine learning. Such methods, however, do not guarantee that all possible patterns will be considered and often rely on intuition. Here we introduce a much simpler, though rigorous, hierarchical geometric model founded on the mean-field theory of 2D polygonal tessellations to predict extended network patterns based on molecular-level information. Based on graph theory, this approach yields pattern classification and pattern prediction within well-defined ranges. When applied to existing experimental data, our model provides an entirely new view of self-assembled molecular patterns, leading to interesting predictions on admissible patterns and potential additional phases. While developed for hydrogen-bonded systems, an extension to covalently bonded graphene-derived materials or 3D structures such as fullerenes is possible, significantly opening the range of potential future applications.

en: Polygonal tessellations as predictive models of molecular monolayers

molecular-self-assembly

display_name: molecular-self-assembly

tesselation

display_name: tesselation


en: The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is computationally demanding, while simulations of small cells are often plagued with non-physical effects that are a consequence of the system's finite size. Therefore, one is often forced to use empirical models that describe the physics of the material in terms of effective interaction terms, that are fitted using the results from DFT, to perform simulations that do not suffer from finite size effects. In this study we use a machine-learning (ML) potential trained on DFT, in combination with accelerated sampling techniques, to converge the thermodynamic properties of Barium Titanate (BTO) with first-principles accuracy and a full atomistic description. Our results indicate that the predicted Curie temperature depends strongly on the choice of DFT functional and system size, due to the presence of emergent long-range directional correlations in the local dipole fluctuations. Our findings demonstrate how the combination of ML models and traditional bottom-up modeling allow one to investigate emergent phenomena with the accuracy of first-principles calculations and the large size and time scales afforded by empirical models.

en: Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling

dielectric-correlations

display_name: dielectric-correlations

ferroelectrics

display_name: ferroelectrics

finite-size-effects

display_name: finite-size-effects

hybrid-dft-ml

display_name: hybrid-dft-ml

machine-learning-potentials

display_name: machine-learning-potentials

marvel

display_name: marvel

metadynamics

display_name: metadynamics

phase-transitions

display_name: phase-transitions

sinergia

display_name: sinergia

snsf

display_name: snsf


en:
The discovery of chiral helical magnetism (CHM) in Cr1/3NbS2 and the stabilization of a chiral soliton lattice (CSL) has attracted considerable interest in view of their potential technological applications. However, there is an ongoing debate regarding whether the sister compound, Mn1/3NbS2, which shares the same crystal structure, exhibits similar nontrivial properties, which rely on the stabilization of the lack of inversion symmetry at the magnetic ion. In this study, we conduct a comprehensive investigation of the magnetically ordered states of both compounds, using 53Cr, 55Mn and 93Nb nuclear magnetic resonance.  Our results, supported by density functional  calculations, detect in a high quality single crystal of Cr1/3NbS2 all the signatures of the monoaxial CHM in  a magnetic field, identifying it as a textbook NMR case. The detailed understanding of this prototypic  behavior provides a reference for Mn1/3NbS2.
Despite the much larger density of specific defects in this second single crystal, we confirm the presence of a CHM phase in the Mn compound, characterized by a very large critical field for the forced ferromagnetic phase (~ 10 T for H || c).

en: Disorder-resilient transition of Helical to Conical ground states in M1/3NbS2, M=Cr,Mn

chiral-helical-magnetism

display_name: chiral-helical-magnetism

chiral-soliton-lattice

display_name: chiral-soliton-lattice

dft

display_name: dft

nuclear-magnetic-resonance

display_name: nuclear-magnetic-resonance


en: Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular dynamics (AIMD) accurately portray water's structure, computing its dynamic properties over nanosecond timescales proves cost-prohibitive. This study employs machine learning potentials (MLPs) to accurately determine the dynamical properties of liquid water with ab-initio accuracy. Our findings reveal diversity in the calculated diffusion coefficient (D) and viscosity of water (η) across different methodologies. Specifically, while the GGA, meta-GGA, and hybrid functional methods struggle to predict dynamic properties under ambient conditions, whereas methods on the higher level of Jacob's ladder of DFT approximation perform significantly better. Intriguingly, we discovered that all D and η adhere to the established Stokes-Einstein (SE) relation for all the ab-initio water. The diversity observed among different methods can be attributed to distinct structural entropy, affirming the applicability of excess entropy scaling relations across all functionals. The correlation between D and η provides valuable insights for identifying the ideal temperature to accurately replicate liquid water's dynamic properties. Furthermore, our findings can validate the rationale behind employing artificially high temperatures in the simulation of water via AIMD. These outcomes not only pave the path toward designing better functionals for water but also underscore the significance of water's many-body characteristics.

en: The dynamic diversity and invariance of ab-initio water

aimd

display_name: aimd

density-functional-theory

display_name: density-functional-theory

diffusion

display_name: diffusion

dynamical-properties

display_name: dynamical-properties

machine-learning-potential

display_name: machine-learning-potential

water

display_name: water


en:
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials.These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors correlating the motion of n atoms, or equivalently encoding n-phonon scattering processes in momentum space. Here, we introduce a tensor decomposition to efficiently compress n-IFCs for arbitrary order n. Using tensor learning, we find optimal low-rank approximations of n-IFCs by solving the resulting optimization problem. Our approach reveals the inherent low dimensionality of phonon-phonon interactions and allows compression of the 3 and 4-IFC tensors by factors of up to 10^3-10^4 while retaining high accuracy in calculations of phonon scattering rates and thermal conductivity. Calculations of thermal conductivity using the compressed n-IFCs achieve a speed-up by nearly three orders of magnitude with >98% accuracy relative to the reference uncompressed solution. These calculations include both 3- and 4-phonon scattering and are shown for a diverse range of materials (Si, HgTe, MgO, TiNiSn and monoclinic ZrO2).  In addition to accelerating state-of-the-art thermal transport calculations, the method shown here paves the way for modeling strongly anharmonic materials and higher-order phonon interactions.

This data contains the phonon scattering rates data with full and compressed phonon-phonon interactions. The data corresponds to Figure 3 in the paper and includes information on the phonon scattering rates for two materials: silicon and HgTe.

en: Phonon scattering rates data for silicon and HgTe

phonon-phonon-interactions

display_name: phonon-phonon-interactions

phonon-scattering-rate

display_name: phonon-scattering-rate

thermal-transport

display_name: thermal-transport


en: Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall efficiency. Recent advances in first-principles calculations of electron-phonon interactions and carrier mobilities have enabled predictive computations for perovskite solar cells. However, the flexible octahedral frameworks and cationic displacements in these materials challenge the harmonic approximation, leading to significant difficulties in accurately calculating transport properties. To address these issues, we combine temperature-dependent effective potentials with the ab initio Boltzmann transport equations to compute carrier mobilities in a representative lead-free perovskite, CsSnBr₃. At room temperature, the electron/hole Hall mobilities in CsSnBr₃ are 106/256 cm²/Vs when neglecting anharmonic effects and 59/145 cm²/Vs when included. This overestimation of the harmonic approximation arises from the neglect of scattering coming from soft modes. We provide a workflow for performing first-principles carrier mobility calculations in anharmonic systems, advancing the predictive modeling of perovskite solar cells.

en: Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovskite

ab-initio

display_name: ab-initio

anharmonicity

display_name: anharmonicity

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles

display_name: first-principles

mobility

display_name: mobility

perovskite

display_name: perovskite


en:
A mathematical parameter is proposed to describe the p-p-s electronic coupling strength in transition metal dichalcogenides (TMDCs). Two key descriptors, Iband(p−s)Iband(p−s) and Cband(p−p′)Cband(p−p′), are defined as follows:

Iband(p−s)=ϵp−ϵsϵp,Cband(p−p′)=ϵp′−ϵpϵp′Iband(p−s)=ϵpϵp−ϵs,Cband(p−p′)=ϵp′ϵp′−ϵp

where ϵϵ represents the p-band or s-band center positions of the atoms. Here, pp, p′p′, and ss refer to the p-band of the doped anion atom, the p-band of the first neighboring six S/Se atoms around the doped anion atom, and the s-band of Li atoms, respectively. Iband(p−s)Iband(p−s) characterizes the energy gap between the doped TMDCs and lithium polysulfides (LiPS), where a smaller value indicates a reduced band center energy gap, leading to enhanced interfacial electron transfer dynamics and a stronger interaction between the doped TMDCs and LiPS. On the other hand, Cband(p−p′)Cband(p−p′) quantifies the coupling strength between the p-band of the doped anion atoms and the neighboring S/Se atoms, where a smaller value indicates stronger coupling.

The relationship between the Gibbs energy barrier (ΔGΔG) and the coupling descriptors Iband(p−s)Iband(p−s) and Cband(p−p′)Cband(p−p′) is established through a machine learning approach, represented as:

ΔGi=f(Iband(i)(p−s),Cband(i)(p−p′))ΔGi=f(Iband(i)(p−s),Cband(i)(p−p′))

The model demonstrates that Iband(p−s)Iband(p−s) and Cband(p−p′)Cband(p−p′) effectively capture the relationship between the p-p-s coupling strength and the Gibbs free energy barrier, with a fitting result achieving an average Root Mean Square Error (RMSE) of approximately 0.07 eV.

en: A machine-learning (ML) assisted approach revealing p-p-s electronic coupling descriptor

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

catalytic-activity

display_name: catalytic-activity

electronic-coupling

display_name: electronic-coupling

li-s-batteries

display_name: li-s-batteries

machine-learning-prediction

display_name: machine-learning-prediction


en:
Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

This repository contains the scripts used for the training and analysis of the FlashMD models presented in the associated paper/preprint.

en: FlashMD: long-stride, universal prediction of molecular dynamics

materialscloud

en: Materials Cloud

atomistic-machine-learning

display_name: atomistic-machine-learning

long-stride-simulations

display_name: long-stride-simulations

ml-accerelated-simulations

display_name: ml-accerelated-simulations

molecular-dynamics

display_name: molecular-dynamics


en:
The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of chemical structures and compositions with reasonable accuracy. While these models differ in the architecture and the dataset used, they share the ability to compress a staggering amount of chemical information into descriptive latent features. Herein, we systematically analyze what the different uMLIPs have learned by quantitatively assessing the relative information content of their latent features with feature reconstruction errors as metrics, and observing how the trends are affected by the choice of training set and training protocol. We find that the uMLIPs encode chemical space in significantly distinct ways, with substantial cross-model feature reconstruction errors. When variants of the same model architecture are considered, trends become dependent on the dataset, target, and training protocol of choice. We also observe that fine-tuning of a uMLIP retains a strong pre-training bias in the latent features. Finally, we discuss how atom-level features, which are directly output by MLIPs, can be compressed into global structure-level features via concatenation of progressive cumulants, each adding significantly new information about the variability across the atomic environments within a given system.

This repository contains the scripts to reproduce results presented in the associated paper/preprint.

en: Comparing the latent features of universal machine-learning interatomic potentials

envi

en: Environment

feature-comparison

display_name: feature-comparison

interatomic-potentials

display_name: interatomic-potentials

machine-learning

display_name: machine-learning


en: Topological effects arising from the Berry curvature lead to intriguing transport signatures in quantum materials. Two such phenomena are the chiral anomaly and nonlinear Hall effect (NLHE). A unified description of these transport regimes requires a quantitative treatment of both band topology and electron scattering. Here, we show accurate predictions of the magnetoresistance in topological semimetals and NLHE in noncentrosymmetric materials by solving the Boltzmann transport equation (BTE) with electron-phonon (e-ph) scattering and Berry curvature computed from first principles. We apply our method to study magnetotransport in a prototypical Weyl semimetal, TaAs, and the NLHE in strained monolayer WSe2, bilayer WTe2 and bulk BaMnSb2. In TaAs, we find a chiral contribution to the magnetoconductance which is positive and increases with magnetic field, consistent with experiments. We show that e-ph interactions can significantly modify the Berry curvature dipole and its dependence on temperature and Fermi level, highlighting the interplay of band topology and electronic interactions in nonlinear transport. The computed nonlinear Hall response in BaMnSb2 is in agreement with experiments. By adding the Berry curvature to first-principles transport calculations, our work advances the quantitative analysis of a wide range of linear and nonlinear transport phenomena in quantum materials.

en: Magnetotransport in topological materials and nonlinear Hall effect via first-principles electronic interactions and band topology

berry-curvature

display_name: berry-curvature

magnetotransport

display_name: magnetotransport

nonlinear-hall-effect

display_name: nonlinear-hall-effect

topological-materials

display_name: topological-materials


en:
We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of 18O substitution on the properties of quantum paraelectric SrTiO3 (STO). We find that calculations including both quantum and anharmonic effects are able to reproduce the experimentally observed isotope effect, in which the replacement of 16O by 18O induces the ferroelectric state, and we demonstrate that the ferroelectric phase transition in ST18O can be reproduced in a purely displacive description. We calculate the ferroelectric soft mode frequency as a function of volume, lattice parameters, and temperature for ST16O and ST18O and find that the phase space in which ST16O shows quantumparaelectric behavior, while ST18O becomes ferroelectric, is narrow. Our Letter shows that machine learning interatomic potentials enable temperature-dependent simulations that include quantum and anharmonic phonon effects and that quantitative prediction of the phase diagram in the case of STO is limited by the accuracy of the underlying electronic structure method.

This dataset contains the inputs/and outputs from the SSCHA calculations.

en: Machine-learning-enabled ab initio study of quantum phase transitions in SrTiO3

ferroelectric

display_name: ferroelectric

isotope-effect

display_name: isotope-effect

quantum-paraelectric

display_name: quantum-paraelectric


name: Stadt Winterthur, Stadtentwicklung der Stadt Winterthur

de:
Dieser Datensatz vergleicht die Angebotsmieten mit den Bestandesmieten in Winterthur. Die Statistiken wurden berechnet auf Stufe Stadtkreis und dem gesamten Stadtgebiet. Enthalten sind durchschnittliche, monatliche Mietpreise. Dabei wird zwischen der Anzahl der Zimmer unterschieden.

Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Angebots- und Bestandesmieten in Winterthur, pro Stadtkreis und Zimmerzahl

de: genossenschaftswohnungen wohnungsmieten mietpreise mietwohnungen zimmerzahl

stadt-winterthur

de: Die Stadt Winterthur als intelligente, vernetzte und sichere Stadt nutzt städtische Daten als Basis für effiziente und nutzerfreundliche Lösungen und stellt sie der Allgemeinheit unter Gewährleistung des Datenschutzes als 'Open Data' zur freien Wiederverwendung zur Verfügung. Die Publikation der OGD-Datensätze ist in Erarbeitung, das Angebot wird laufend ausgebaut.

de: Stadt Winterthur

political_level: commune

value: Stadt Winterthur - DCAT Harvester

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

regi

de: Regionen und Städte

en: Regions and cities

fr: Régions et villes

it: Regioni e città

de: Die Daten sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

format: CSV

de: Dokumentation Daten

format: TXT

genossenschaftswohnungen

display_name: genossenschaftswohnungen

mietpreise

display_name: mietpreise

mietwohnungen

display_name: mietwohnungen

wohnungsmieten

display_name: wohnungsmieten

zimmerzahl

display_name: zimmerzahl


de:
Der Datensatz zeigt, wie sich der Wohnungsbestand in Winterthur zusammensetzt.
Er enthält Informationen zu Bauperioden, Wohnungsgrössen und zur Anzahl Zimmer und weist diese für Quartiere, Stadtkreise und für die gesamte Stadt aus.
Zudem wird unterschieden, ob sich die Wohnungen in Einfamilienhäusern oder in Mehrfamilienhäusern befinden.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Wohnungsbestand in Winterthur nach Quartieren und Stadtkreisen

de: wohnflaeche wohnung wohnungen einfamilienhaus wohnungsbestand quartieranalyse zimmerzahl

einfamilienhaus

display_name: einfamilienhaus

quartieranalyse

display_name: quartieranalyse

wohnflaeche

display_name: wohnflaeche

wohnung

display_name: wohnung

wohnungen

display_name: wohnungen

wohnungsbestand

display_name: wohnungsbestand


de:
Der Datensatz zeigt die Preise für Wohnungen in Winterthur, wie sie auf Immobilienporalen ausgeschrieben wurden. Enthalten sind Wohnungen zur Miete als auch zum Kauf, aggregiert bis auf Stufe Stadtkreis. Zudem wird unterschieden zwischen neuwertigen Wohnungen und dem Altbestand an Wohnungen.

Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Mieten und Kaufpreise in Wohnungsinseraten in Winterthur nach Stadtkreisen

de: quartieranalyse immobilienpreise mietpreise mietwohnungen preise preisentwicklung wohnbevoelkerung wohneigentum

immobilienpreise

display_name: immobilienpreise

preise

display_name: preise

preisentwicklung

display_name: preisentwicklung

wohnbevoelkerung

display_name: wohnbevoelkerung

wohneigentum

display_name: wohneigentum


de:
Der Datensatz zeigt die Anzahl der Haushalte von Winterthur, neuzugezogen und alteingesessen.
Es wird zudem unterschieden nach Haushaltstyp und der Lebensphase, in der sich der Haushalt befindet.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Haushaltsstruktur in Winterthur nach Quartieren und Stadtkreisen

de: quartieranalyse haushalte haushaltsgroesse haushaltsstruktur haushaltstypen bevoelkerung

de: Die Datenreihe des Wohnmonitors gibt einen Überblick zum Wohnen in Winterthur auf Stufe Quartier, Stadtkreis und der gesamten Gemeinde. Die Daten sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

bevoelkerung

display_name: bevoelkerung

haushalte

display_name: haushalte

haushaltsgroesse

display_name: haushaltsgroesse

haushaltsstruktur

display_name: haushaltsstruktur

haushaltstypen

display_name: haushaltstypen


de:
Der Datensatz zeigt die Wohnsituation der Haushalte von Winterthur.
Es wird unterschieden nach Haushaltstyp und der Lebensphase, in der sich der Haushalt befindet.
Zudem werden die Werte gruppiert nach Bauperiode, Gebäudetyp und der Belegungsdichte der Haushalte.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Wohnsituation der Haushalte in Winterthur nach Quartieren und Stadtkreisen

de: quartieranalyse haushalte haushaltsgroesse haushaltsstruktur haushaltstypen


de:
Der Datensatz zeigt das steuerbare Einkommen und Vermögen der Wohnbevölkerung von Winterthur.
Einkommen und Vermögen werden zudem nach Haushaltstyp unterschieden.
Dabei werden die Werte in Perzentile angegeben, sowohl pro Haushalt als auch pro Äquivalenzperson.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Steuerbares Einkommen und Vermögen in Winterthur nach Quartieren und Stadtkreisen

de: gemeindesteuern vermoegen einkommen haushaltsgroesse haushaltsstruktur haushaltstypen steuern steuerpflichtige

stadt-winterthur

de: Die Stadt Winterthur als intelligente, vernetzte und sichere Stadt nutzt städtische Daten als Basis für effiziente und nutzerfreundliche Lösungen und stellt sie der Allgemeinheit unter Gewährleistung des Datenschutzes als 'Open Data' zur freien Wiederverwendung zur Verfügung. Die Publikation der OGD-Datensätze ist in Erarbeitung, das Angebot wird laufend ausgebaut.

de: Stadt Winterthur

soci

de: Bevölkerung und Gesellschaft

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

einkommen

display_name: einkommen

gemeindesteuern

display_name: gemeindesteuern

steuern

display_name: steuern

steuerpflichtige

display_name: steuerpflichtige

vermoegen

display_name: vermoegen