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Photoelectron diffraction (PED) is a powerful and essential experimental technique for resolving the structure of surfaces with sub-angstrom resolution. In the high energy regime, researchers in angle-resolved photoemission spectroscopy (ARPES) observe modulating patterns attributed to X-ray-PED (XPD) effects. This is accompanied by other challenges such as low cross-sections, significant photon momentum transfer, and non-negligible phonon scattering. Overall, XPD is not only an advantageous approach but also exhibits unexpected effects. To disentangle these diffraction influences, we present a PED implementation for the SPRKKR package that utilizes multiple scattering theory and a one-step model in the photoemission process. Unlike real-space implementations of the multiple scattering XPD formalism, we propose a k-space implementation based on the layer KKR method. The main advantage of this method is its ability to address a very broad kinetic energy range (20-8000 eV) without convergence problems related to angular momentum and cluster size. Furthermore, the so-called alloy analogy model can be used to simulate XPD at finite temperatures as well as XPD effects observed in soft and hard X-ray ARPES. For practical applications, we have calculated the circular dichroism in angular distributions (CDAD) associated with core-level photoemission of 2p from Si(100) and 3p from Ge(100). Photoelectrons are excited by hard X-rays (6000 eV) with right and left circularly polarized radiation (RCP and LCP, respectively).

Electron backscatter diffraction (EBSD) patterns can exhibit Kikuchi bands with inverted contrast due to anomalous absorption. This can be observed, for example, on samples with nanoscale topography, in case of a low tilt backscattering geometry, or for transmission Kikuchi diffraction (TKD) on thicker samples. Three examples are discussed where contrast-inverted physics-based simulated master patterns have been applied to find the correct crystal orientation. As the first EBSD example, self-assembled gold nanostructures made of Au fcc and Au hcp phases on single-crystal germanium were investigated. Gold covered about 12% of the mapped area, with only two-thirds being successfully interpreted using standard Hough-based indexing. The remaining third was solved by brute force indexing using a contrast-inverted master pattern. The second EBSD example deals with maps collected at a non-tilted surface instead of the commonly used 70 degree tilted one. As TKD example, a jet-polished foil made of duplex stainless steel 2205 was examined. The thin part close to the hole edge producing normal-contrast patterns were standard indexed. The areas of the foil that become thicker with increasing distance from the edge of the hole produce contrast-inverted patterns. They covered three times the evaluable area and were successfully processed using the contrast-inverted master pattern. In the last example, inverted patterns collected at a non-tiled sample were mathematically inverted to normal contrast, and Hough/Radon-based indexing was successfully applied.

Expert curation is essential to capture knowledge of enzyme functions from the scientific literature in FAIR open knowledgebases but cannot keep pace with the rate of new discoveries and new publications. In this work we present EnzChemRED, for Enzyme Chemistry Relation Extraction Dataset, a new training and benchmarking dataset to support the development of Natural Language Processing (NLP) methods such as (large) language models that can assist enzyme curation. EnzChemRED consists of 1,210 expert curated PubMed abstracts in which enzymes and the chemical reactions they catalyze are annotated using identifiers from the UniProt Knowledgebase (UniProtKB) and the ontology of Chemical Entities of Biological Interest (ChEBI). We show that fine-tuning pre-trained language models with EnzChemRED can significantly boost their ability to identify mentions of proteins and chemicals in text (Named Entity Recognition, or NER) and to extract the chemical conversions in which they participate (Relation Extraction, or RE), with average F1 score of 86.30% for NER, 86.66% for RE for chemical conversion pairs, and 83.79% for RE for chemical conversion pairs and linked enzymes. We combine the best performing methods after fine-tuning using EnzChemRED to create an end-to-end pipeline for knowledge extraction from text and apply this to abstracts at PubMed scale to create a draft map of enzyme functions in literature to guide curation efforts in UniProtKB and the reaction knowledgebase Rhea. The EnzChemRED corpus is freely available at https://ftp.expasy.org/databases/rhea/nlp/.

The highly variable blazar OJ~287 is commonly discussed as an example of a binary black hole system. The 130 year long optical light curve is well explained by a model where the central body is a massive black hole of 18.35$\times$10$^9$ solar mass that supports a thin accretion disc. The secondary black hole of 0.15$\times$10$^9$ solar mass impacts the disc twice during its 12 year orbit, and causes observable flares. Recently, it has been argued that an accretion disc with a typical AGN accretion rate and above mentioned central body mass should be at least six magnitudes brighter than OJ~287's host galaxy and would therefore be observationally excluded. Based on the observations of OJ~287's radio jet, detailed in Marscher and Jorstad (2011), and up-to-date accretion disc models of Azadi et al. (2022), we show that the V-band magnitude of the accretion disc is unlikely to exceed the host galaxy brightness by more than one magnitude, and could well be fainter than the host. This is because accretion power is necessary to launch the jet as well as to create electromagnetic radiation, distributed across many wavelengths, and not concentrated especially on the optical V-band. Further, we note that the claimed V-band concentration of accretion power leads to serious problems while interpreting observations of other Active Galactic Nuclei. Therefore, we infer that the mass of the primary black hole and its accretion rate do not need to be smaller than what is determined in the standard model for OJ~287.

We present a summary of the results of the OJ 287 observational campaign, which was carried out during the 2021/2022 observational season. This season is special in the binary model because the major axis of the precessing binary happens to lie almost exactly in the plane of the accretion disc of the primary. This leads to pairs of almost identical impacts between the secondary black hole and the accretion disk in 2005 and 2022. In 2005, a special flare called "blue flash" was observed 35 days after the disk impact, which should have also been verifiable in 2022. We did observe a similar flash and were able to obtain more details of its properties. We describe this in the framework of expanding cloud models. In addition, we were able to identify the flare arising exactly at the time of the disc crossing from its photo-polarimetric and gamma-ray properties. This is an important identification, as it directly confirms the orbit model. Moreover, we saw a huge flare that lasted only one day. We may understand this as the lighting up of the jet of the secondary black hole when its Roche lobe is suddenly flooded by the gas from the primary disk. Therefore, this may be the first time we directly observed the secondary black hole in the OJ 287 binary system., Comment: 24 pages, 13 figures, published in Galaxies as part of the Special Issue Distant Glowing Objects: Quest for Quasars

The combined study of the flaring of Active Galactic Nuclei (AGN) at radio wavelengths and pc-scale jet kinematics with Very Long Baseline Interferometry (VLBI) has led to the view that i) the observed flares are associated with ejections of synchrotron blobs from the core, and ii) most of the flaring would follow a one-to-one correlation with the component ejection. Recent results have provided mounting evidence that the quasi-regular component injections into the relativistic jet may not be the only cause of the flux variability. We propose that AGN flux variability and jet morphology changes can both be of deterministic nature, i.e. having a geometric/kinetic origin linked to the time-variable Doppler beaming of the jet emission as its direction changes due to precession (and nutation). The physics of the underlying jet leads to shocks, instabilities, or to ejections of plasmoids. The appearance (morphology, flux, etc.) of the jet can, however, be strongly affected and modulated by precession. We demonstrate this modulating power of precession for OJ 287. For the first time, we show that the spectral state of the Spectral Energy Distribution (SED) can be directly related to the jet's precession phase. We model the SED evolution and reproduce the precession parameters. Further, we apply our precession model to eleven prominent AGN. We show that for OJ 287 precession seems to dominate the long-term variability ($\gtrsim 1\,{\rm yr}$) of the AGN flux, SED spectral state, and jet morphology, while stochastic processes affect the variability on short timescales ($\lesssim 0.2\,{\rm yr}$)., Comment: 48 pages, 26 figures, 14 tables; published in the Astrophysical Journal

We give an analytic proof of the dual Smale's mean value conjecture in the case $n=7$.

Quadrilaterals in the complex plane play a significant part in the theory of planar quasiconformal mappings. Motivated by the geometric definition of quasiconformality, we prove that every quadrilateral with modulus in an interval $[1/K, K]$, where $K>1$, contains a disk lying in its interior, of radius depending only on the internal distances between the pairs of opposite sides of the quadrilateral and on $K$., Comment: 28 pages, 10 figures

The bright blazar OJ~287 routinely parades high brightness bremsstrahlung flares, which are explained as being a result of a secondary supermassive black hole (SMBH) impacting the accretion disc of a more massive primary SMBH in a binary system. The accretion disc is not rigid but rather bends in a calculable way due to the tidal influence of the secondary. Below we refer to this phenomenon as a variable disc level. We begin by showing that these flares occur at times predicted by a simple analytical formula, based on general relativity inspired modified Kepler equation, which explains impact flares since 1888. The 2022 impact flare, namely flare number 26, is rather peculiar as it breaks the typical pattern of two impact flares per 12-year cycle. This is the third bremsstrahlung flare of the current cycle that follows the already observed 2015 and 2019 impact flares from OJ~287. It turns out that the arrival epoch of flare number 26 is sensitive to the level of primary SMBH's accretion disc relative to its mean level in our model. We incorporate these tidally induced changes in the level of the accretion disc to infer that the thermal flare should have occurred during July-August 2022, when it was not possible to observe it from the Earth. Thereafter, we explore possible observational evidence for certain pre-flare activity by employing spectral and polarimetric data from our campaigns in 2004/05 and 2021/22. We point out theoretical and observational implications of two observed mini-flares during January-February 2022., Comment: 29 pages, 6 figures, 1 table. arXiv admin note: text overlap with arXiv:2209.08360

Multiple dopant configurations of Te impurities in close vicinity in silicon are investigated using photoelectron spectroscopy, photoelectron diffraction, and Bloch wave calculations. The samples are prepared by ion implantation followed by pulsed laser annealing. The dopant concentration is variable and high above the solubility limit of Te in silicon. The configurations in question are distinguished from isolated Te impurities by a strong chemical core level shift. While Te clusters are found to form only in very small concentrations, multi-Te configurations of type dimer or up to four Te ions surrounding a vacancy are clearly identified. For these configurations a substitutional site location of Te is found to match the data best in all cases. For isolated Te ions this matches the expectations. For multi-Te configurations the results contribute to understanding the exceptional activation of free charge carriers in hyperdoping of chalcogens in silicon., Comment: 5 pages, 4 figures

We prove that if $E$ is a compact subset of the unit disk ${\mathbb D}$ in the complex plane, if $E$ contains a sequence of distinct points $a_n\not= 0$ for $n\geq 1$ such that $\lim_{n\to\infty} a_n=0$ and for all $n$ we have $ |a_{n+1}| \geq \frac{1}{2} |a_n| $, and if $G={\mathbb D} \setminus E$ is connected and $0\in \partial G$, then there is a constant $c>0$ such that for all $z\in G$ we have $ \lambda_{G } (z) \geq c/|z| $ where $\lambda_{G } (z)$ is the density of the hyperbolic metric in $G$.

The bright blazar OJ~287 routinely parades high brightness bremsstrahlung flares which are explained as being a result of a secondary supermassive black hole (SMBH) impacting the accretion disk of a primary SMBH in a binary system. We begin by showing that these flares occur at times predicted by a simple analytical formula, based on the Kepler equation, which explains flares since 1888. The next impact flare, namely the flare number 26, is rather peculiar as it breaks the typical pattern of two impact flares per 12 year cycle. This will be the third bremsstrahlung flare of the current cycle that follows the already observed 2015 and 2019 impact flares from OJ~287. Unfortunately, astrophysical considerations make it difficult to predict the exact arrival epoch of the flare number 26. In the second part of the paper, we describe our recent OJ~287 observations. They show that the pre-flare light curve of flare number 22, observed in 2005, exhibits similar activity as the pre-flare light curve in 2022, preceding the expected flare number 26 in our model. We argue that the pre-flare activity most likely arises in the primary jet whose activity is modulated by the transit of the secondary SMBH through the accretion disk of the primary. Observing the next impact flare of OJ~287 in October 2022 will substantiate the theory of disk impacts in binary black hole systems., Comment: 16 pages, 2 figures

X-ray photoelectron diffraction (XPD) has developed into a powerful technique for the structural analysis of solids. Extension of the technique into the hard-X-ray range (hXPD) gives access to true bulk information. Here we give a status report on hXPD experiments using a novel full-field imaging technique: Time-of-flight momentum microscopy (ToF-MM). A special variant of ToF-MM is capable of recording high kinetic energies (up to >7keV) and enlarged k-fields-of-view. We present applications that are specific for high kinetic energies. The strong site specificity of hXPD is exemplified for NbSe2, the cubic-to-tetragonal transition in SrTiO3 and the zinc-blende structure in epitaxial GaAs films. Bloch-wave calculations show a very good agreement with experiment and reveal fingerprint-like signatures of emitter sites in host lattices. We show a dopant-site analysis in two semiconductors (Mn in GaAs and Te in Si). Hard-X-ray ARPES plus core-level hXPD enable eliminating the strong diffraction signature imprinted in HARPES maps., Comment: 40 pages, 8 figures

We prove that there exists an entire function for which every complex number is an asymptotic value and whose growth is arbitrarily slow subject only to the necessary condition that the function is of infinite order.