FIZ Karlsruhe – Leibniz Institute for Information Infrastructure

Abstract The Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures. To maximise the impact of these data, the entire database is being made available, without restrictions, at www.oqmd.org/download . In this paper, we outline the structure and contents of the database, and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds. This represents the largest comparison between DFT and experimental formation energies to date. The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom. In order to estimate how much error to attribute to the DFT calculations, we also examine deviation between different experimental measurements themselves where multiple sources are available, and find a surprisingly large mean absolute error of 0.082 eV/atom. Hence, we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties. Finally, we evaluate the stability of compounds in the OQMD (including compounds obtained from the ICSD as well as hypothetical structures), which allows us to predict the existence of ~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery, based on historical data available within the ICSD.

The materials community in both science and industry use crystallographic data models on a daily basis to visualize, explain and predict the behavior of chemicals and materials. Access to reliable information on the structure of crystalline materials helps researchers concentrate experimental work in directions that optimize the discovery process. The Inorganic Crystal Structure Database (ICSD) is a comprehensive collection of more than 60,000 crystal structure entries for inorganic materials and is produced cooperatively by Fachinformationszentrum Karlsruhe (FIZ), Germany, and the US National Institute of Standards and Technology (NIST). The ICSD is disseminated in computerized formats with scientific software tools to exploit the content of the database. Features of a new Windows-based graphical user interface for the ICSD are outlined, together with directions for future development in support of materials research and design.

The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.

The Inorganic Crystal Structure Database (ICSD) is a comprehensive collection of crystal structure entries for inorganic materials. ICSD is produced by Fachinformationszentrum Karlsruhe, Germany, and the National Institute of Standards and Technology, US. The WWW interface is developed in cooperation with the Institut Laue-Langevin, Grenoble. The ICSD is disseminated in computerized formats with scientific software tools to exploit the content of the database. ICSD includes records of all inorganic crystal structures with atomic coordinates published since 1913. The data base contains 70 102 records as of July 2003. All data are recorded by experts and are checked several times. Apart from updating, data integrity and completeness are important objectives. Incorporation of missing structures, evaluation and correction of data, with the help of authors, users and experts are ongoing activities. This review article gives an overview of the product portfolio and the current activities.

Forty years ago Burbidge, Burbidge, Fowler, and Hoyle combined what we would now call fragmentary evidence from nuclear physics, stellar evolution and the abundances of elements and isotopes in the solar system as well as a few stars into a synthesis of remarkable ingenuity. Their review provided a foundation for forty years of research in all of the aspects of low energy nuclear experiments and theory, stellar modeling over a wide range of mass and composition, and abundance studies of many hundreds of stars, many of which have shown distinct evidence of the processes suggested by B${}^{2}$FH. In this review we summarize progress in each of these fields with emphasis on the most recent developments.

BACKGROUND: The exact overall incidence of sarcoma and sarcoma subtypes is not known. The objective of the present population-based study was to determine this incidence in a European region (Rhone-Alpes) of six million inhabitants, based on a central pathological review of the cases. METHODOLOGY/PRINCIPAL FINDINGS: From March 2005 to February 2007, pathology reports and tumor blocks were prospectively collected from the 158 pathologists of the Rhone-Alpes region. All diagnosed or suspected cases of sarcoma were collected, reviewed centrally, examined for molecular alterations and classified according to the 2002 World Health Organization classification. Of the 1287 patients screened during the study period, 748 met the criteria for inclusion in the study. The overall crude and world age-standardized incidence rates were respectively 6.2 and 4.8 per 100,000/year. Incidence rates for soft tissue, visceral and bone sarcomas were respectively 3.6, 2.0 and 0.6 per 100,000. The most frequent histological subtypes were gastrointestinal stromal tumor (18%; 1.1/100,000), unclassified sarcoma (16%; 1/100,000), liposarcoma (15%; 0.9/100,000) and leiomyosarcoma (11%; 0.7/100,000). CONCLUSIONS/SIGNIFICANCE: The observed incidence of sarcomas was higher than expected. This study is the first detailed investigation of the crude incidence of histological and molecular subtypes of sarcomas.

The application of superconducting fault current limiters (SCFCLs) in power systems is very attractive because SCFCLs offer superior technical performance in comparison to conventional devices to limit fault currents. Negligible impedance at normal conditions, fast and effective current limitation within the first current rise and repetitive operation with fast and automatic recovery are the main attributes for SCFCLs.

Glucocorticoids, hormones produced by the adrenal gland cortex, perform numerous functions in body homeostasis and the response of the organism to external stressors. One striking feature of their regulation is a diurnal release pattern, with peak levels linked to the start of the activity phase. This release is under control of the circadian clock, an endogenous biological timekeeper that acts to prepare the organism for daily changes in its environment. Circadian control of glucocorticoid production and secretion involves a central pacemaker in the hypothalamus, the suprachiasmatic nucleus, as well as a circadian clock in the adrenal gland itself. Central circadian regulation is mediated via the hypothalamic-pituitary-adrenal axis and the autonomic nervous system, while the adrenal gland clock appears to control sensitivity of the gland to the adrenocorticopic hormone (ACTH). The rhythmically released glucocorticoids in turn might contribute to synchronisation of the cell-autonomous clocks in the body and interact with them to time physiological dynamics in their target tissues around the day.

Abstract Since the discovery of neutrino oscillations, we know that neutrinos have non-zero mass. However, the absolute neutrino-mass scale remains unknown. Here we report the upper limits on effective electron anti-neutrino mass, m ν , from the second physics run of the Karlsruhe Tritium Neutrino experiment. In this experiment, m ν is probed via a high-precision measurement of the tritium β -decay spectrum close to its endpoint. This method is independent of any cosmological model and does not rely on assumptions whether the neutrino is a Dirac or Majorana particle. By increasing the source activity and reducing the background with respect to the first physics campaign, we reached a sensitivity on m ν of 0.7 eV c –2 at a 90% confidence level (CL). The best fit to the spectral data yields $${{\mbox{}}}{m}_{\nu }^{2}{{\mbox{}}}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mstyle> <mml:mspace/> </mml:mstyle> <mml:msubsup> <mml:mrow> <mml:mi>m</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>ν</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msubsup> <mml:mstyle> <mml:mspace/> </mml:mstyle> </mml:mrow> </mml:math> = (0.26 ± 0.34) eV 2 c –4 , resulting in an upper limit of m ν &lt; 0.9 eV c –2 at 90% CL. By combining this result with the first neutrino-mass campaign, we find an upper limit of m ν &lt; 0.8 eV c –2 at 90% CL.

Steroid hormones regulate cellular processes by binding to intracellular receptors that, in turn, interact with discrete nucleotide sequences to alter gene expression. Because most steroid receptors in target cells are located in the cytoplasm, they need to get into the nucleus to alter gene expression. This process typically takes at least 30 to 60 minutes. In contrast, other regulatory actions of steroid hormones are manifested within seconds to a few minutes. These time periods are far too rapid to be due to changes at the genomic level and are therefore termed nongenomic or rapid actions, to distinguish them from the classical steroid hormone action of regulation of gene expression. The rapid effects of steroid hormones are manifold, ranging from activation of mitogen-activated protein kinases (MAPKs), adenylyl cyclase (AC), protein kinase C (PKC), and heterotrimeric guanosine triphosphate-binding proteins (G proteins). In some cases, these rapid actions of steroids are mediated through the classical steroid receptor that can also function as a ligand-activated transcription factor, whereas in other instances the evidence suggests that these rapid actions do not involve the classical steroid receptors. One candidate target for the nonclassical receptor-mediated effects are G protein-coupled receptors (GPCRs), which activate several signal transduction pathways. One characteristic of responses that are not mediated by the classical steroid receptors is insensitivity to steroid antagonists, which has contributed to the notion that a new class of steroid receptors may be responsible for part of the rapid action of steroids. Evidence suggests that the classical steroid receptors can be localized at the plasma membrane, where they may trigger a chain of reactions previously attributed only to growth factors. Identification of interaction domains on the classical steroid receptors involved in the rapid effects, and separation of this function from the genomic action of these receptors, should pave the way to a better understanding of the rapid action of steroid hormones.

Abstract The diagenetic evolution of kaolin and illitic minerals in sandstones is described here. The structural characterization of these minerals, the possible reaction pathways leading to their crystallization, and the origin of the fluids involved are discussed specifically. While early precipitation of kaolinite is in general related to flushing by meteoric waters, subsequent diagenetic kaolinite-to-dickite transformation probably results from invasion by acidic fluids of organic origin. Dickite is the stable polytype in most sandstone formations and the kaoliniteto- dickite conversion is kinetically controlled. The conventional model of kaolin illitization, assuming a thermodynamic control in a closed system, is discussed and compared to an alternative model in which illitization of kaolin is not coupled to dissolution of K-feldspar (Berger et al ., 1997). In the latter model, illite crystallization at the expense of kaolin implies that an energy barrier is overcome either by an increased K + /H + activity ratio in solution or by a considerable temperature increase.

). When using carbon monoxide (CO) as a probe molecule, deep insight into the role of defects in the surface chemistry of oxides can be gained, as will be demonstrated by the characterization of different imperfections (e.g., O vacancies, nanofacets) present at oxidic samples. In addition, photostimulated excitations, e.g., electron or hole polaronic trap states, can be studied using IR-spectroscopy. Reliable and comprehensive reference data acquired for different oxide monocrystal model systems enables atomic-level insights into the structural, electronic, and reactive properties of the substantially more complex nanostructured oxide particles. We foresee that future application of IR spectroscopy to other challenging systems, including polar oxide surfaces with their often complex reconstruction patterns and oxide-supported highly dispersed metal particles, will provide a major advancement in the understanding of heterogeneous catalysts (539 references).

We introduce the quantitative method named “Reference Publication Year Spectroscopy” ( RPYS ). With this method one can determine the historical roots of research fields and quantify their impact on current research. RPYS is based on the analysis of the frequency with which references are cited in the publications of a specific research field in terms of the publication years of these cited references. The origins show up in the form of more or less pronounced peaks mostly caused by individual publications that are cited particularly frequently. In this study, we use research on graphene and on solar cells to illustrate how RPYS functions, and what results it can deliver.

In the garden of dispersion: High-accuracy ab initio calculations are performed to determine the nature of the interactions and the most favorable geometries between CO(2) and heteroaromatic molecules containing nitrogen (see figure). Dispersion forces play a key role in the stabilization of the dimer, because correlation effects represent about 50 % of the total interaction energy. The interactions between carbon dioxide and organic heterocyclic molecules containing nitrogen are studied by using high-accuracy ab initio methods. Various adsorption positions are examined for pyridine. The preferred configuration is an in-plane configuration. An electron donor-electron acceptor (EDA) mechanism between the carbon of CO(2) and the nitrogen of the heterocycle and weak hydrogen bonds stabilize the complex, with important contributions from dispersion and induction forces. Quantitative results of the binding energy of CO(2) to pyridine (C(5)H(5)N), pyrimidine, pyridazine, and pyrazine (C(4)H(4)N(2)), triazine (C(3)H(3)N(3)), imidazole (C(3)H(4)N(2)), tetrazole (CH(2)N(4)), purine (C(5)H(4)N(4)), imidazopyridine (C(6)H(5)N(3)), adenine (C(5)H(5)N(5)), and imidazopyridamine (C(6)H(6)N(4)) for the in-plane configuration are presented. For purine, three different binding sites are examined. An approximate coupled-cluster model including single and double excitations with a perturbative estimation of triple excitations (CCSD(T)) is used for benchmark calculations. The CCSD(T) basis-set limit is approximated from explicitly correlated second-order Møller-Plesset (MP2-F12) calculations in the aug-cc-pVTZ basis in conjunction with contributions from single, double, and triple excitations calculated at the CCSD(T)/6-311++G** level of theory. Extrapolations to the MP2 basis-set limit coincide with the MP2-F12 calculations. The results are interpreted in terms of electrostatic potential maps and electron density redistribution plots. The effectiveness of density functional theory with the empirical dispersion correction of Grimme (DFT-D) is also examined.

Abstract Laser processes for cutting, annealing, structuring, and printing of battery materials have a great potential in order to minimize the fabrication costs and to increase the electrochemical performance and operational lifetime of lithium‐ion cells. Hereby, a broad range of applications can be covered such as micro‐batteries, mobile applications, electric vehicles, and stand‐alone electric energy storage devices. Cost‐efficient nanosecond (ns)‐laser cutting of electrodes was one of the first laser technologies which were successfully transferred to industrial high‐energy battery production. A defined thermal impact can be useful in electrode manufacturing which was demonstrated by laser annealing of thin‐film electrodes for adjusting of battery active crystalline phases or by laser‐based drying of composite thick‐film electrodes for high‐energy batteries. Ultrafast or ns‐laser direct structuring or printing of electrode materials is a rather new technical approach in order to realize three‐dimensional (3D) electrode architectures. Three‐dimensional electrode configurations lead to a better electrochemical performance in comparison to conventional 2D one, due to an increased active surface area, reduced mechanical tensions during electrochemical cycling, and an overall reduced cell impedance. Furthermore, it was shown that for thick‐film composite electrodes an increase of electrolyte wetting could be achieved by introducing 3D micro‐/nano‐structures. Laser structuring can turn electrodes into superwicking. This has a positive impact regarding an increased battery lifetime and a reliable battery production. Finally, laser processes can be up‐scaled in order to transfer the 3D battery concept to high‐energy and high‐power lithium‐ion cells.

The Wendelstein 7X (W7-X) stellarator (R = 5.5 m, a = 0.55 m, B < 3.0 T), which at present is being built at Max-Planck-Institut für Plasmaphysik, Greifswald, aims at demonstrating the inherent steady-state capability of stellarators at reactor-relevant plasma parameters. A 10-MW electron cyclotron resonance heating (ECRH) plant with continuous-wave (cw) capability is under construction to meet the scientific objectives. The physics background of the different heating and current drive scenarios is presented. The expected plasma parameters are calculated for different transport assumptions. A newly developed ray-tracing code is used to calculate selected reference scenarios and optimize the electron cyclotron launcher and in-vessel structure. Examples are discussed, and the technological solutions for optimum wave coupling are presented. The ECRH plant consists of ten radio-frequency (rf) modules with 1 MW of power each at 140 GHz. The rf beams are transmitted to the W7-X torus (typically 60 m) via two open multibeam mirror lines with a power-handling capability, which would already satisfy the ITER requirements (24 MW). Integrated full-power, cw tests of two rf modules (gyrotrons and the related transmission line sections) are reported, and the key features of the gyrotron and transmission line technology are presented. As the physics and technology of ECRH for both W7-X and ITER have many similarities, test results from the W7-X ECRH may provide valuable input for the ITER-ECRH plant.

Abstract Two phosphorus‐containing heterocyclic flame retardants ‐9,10‐dihydro‐9‐oxa‐10‐phosphaphenanthrene‐10‐oxide (DOPO) and 2,8‐dimethyl‐phenoxaphosphin‐10‐oxide (DPPO) ‐ and their derivatives were characterized and incorporated in the backbone of epoxy novolac to obtain flame‐retardant epoxy resins. The structures and spectroscopic data including high‐resolution mass spectroscopy of these flame retardants were determined. Flame‐retardant epoxy resins with a phosphorus content of up to 2% based on heterocyclic DOPO and DPPO were cured with 4,4′‐diaminodiphenylmethane (DDM), and their features were examined by UL 94, LOI, and DSC. In this manner, high‐performance polymers with glass transition temperatures around 190°C and the UL 94 rating V0 were obtained. These polymers were compared with epoxy resins incorporating diphenyl phosphite and diphenyl phosphate, which are nonheterocyclic and do not pass the UL 94 test up to 2% phosphorus. DPPO has a similar flame retardancy like the commercially available DOPO. Furthermore, to explain the difference in the efficiency of the tested flame retardants, key experiments for the determination of the active species during the flame‐retarding process were performed and the PO radical was identified. © 2007 Wiley Periodicals, Inc. J Appl Polym Sci, 2007.

UV irradiation of cells causes ligand-independent activation of receptor tyrosine kinases. On the basis of dephosphorylation kinetics, UV-induced inactivation of receptor-directed tyrosine phosphatases (PTP) has been proposed as the mechanism of receptor activation (Knebel, A., Rahmsdorf, H. J., Ullrich, A., and Herrlich, P. (1996) EMBO J. 15, 5314-5325). Here we show that four defined protein-tyrosine phosphatases (PTPs), SHP-1, RPTPalpha, RPTPsigma, and DEP-1, are partially inactivated upon UV irradiation of PTP-overexpressing cells. The dephosphorylation of coexpressed platelet-derived growth factor beta (PDGFbeta) receptor by RPTPalpha is inhibited upon UV irradiation. UV converts RPTPalpha into a substrate-trapping enzyme which can coprecipitate PDGFbeta receptor, similarly to the PTP mutant at the active-center cysteine: C433S. In agreement with the proposed mechanism that inactivation of PTPs accounts for receptor tyrosine kinase activation, no evidence for a UV-induced receptor cross-linking could be obtained in PDGFbeta receptor-enriched membrane micelle preparations and in PDGFbeta receptor overexpressing 293 cells. The intrinsic activity of PDGFbeta receptor kinase was required for the UV-induced enhancement of receptor phosphorylation, but was not changed upon UV irradiation. The data support a mechanism of UV-induced signal transduction involving inactivation of PTPs through an unknown reactive intermediate that oxidizes the conserved cysteine in the active sites of PTPs.

Many sectors, like finance, medicine, manufacturing, and education, use blockchain applications to profit from the unique bundle of characteristics of this technology. Blockchain technology (BT) promises benefits in trustability, collaboration, organization, identification, credibility, and transparency. In this paper, we conduct an analysis in which we show how open science can benefit from this technology and its properties. For this, we determined the requirements of an open science ecosystem and compared them with the characteristics of BT to prove that the technology suits as an infrastructure. We also review literature and promising blockchain-based projects for open science to describe the current research situation. To this end, we examine the projects in particular for their relevance and contribution to open science and categorize them afterwards according to their primary purpose. Several of them already provide functionalities that can have a positive impact on current research workflows. So, BT offers promising possibilities for its use in science, but why is it then not used on a large-scale in that area? To answer this question, we point out various shortcomings, challenges, unanswered questions, and research potentials that we found in the literature and identified during our analysis. These topics shall serve as starting points for future research to foster the BT for open science and beyond, especially in the long-term.

Recent years have witnessed growing consolidation of web operations. For example, the majority of web traffic now originates from a few organizations, and even micro-websites often choose to host on large pre-existing cloud infrastructures. In response to this, the "Decentralized Web" attempts to distribute ownership and operation of web services more evenly. This paper describes the design and implementation of the largest and most widely used Decentralized Web platform --- the InterPlanetary File System (IPFS) --- an open-source, content-addressable peer-to-peer network that provides distributed data storage and delivery. IPFS has millions of daily content retrievals and already underpins dozens of third-party applications. This paper evaluates the performance of IPFS by introducing a set of measurement methodologies that allow us to uncover the characteristics of peers in the IPFS network. We reveal presence in more than 2700 Autonomous Systems and 152 countries, the majority of which operate outside large central cloud providers like Amazon or Azure. We further evaluate IPFS performance, showing that both publication and retrieval delays are acceptable for a wide range of use cases. Finally, we share our datasets, experiences and lessons learned.