Max Planck Computing and Data Facility

There is an urgent need to improve the infrastructure supporting the reuse of scholarly data. A diverse set of stakeholders-representing academia, industry, funding agencies, and scholarly publishers-have come together to design and jointly endorse a concise and measureable set of principles that we refer to as the FAIR Data Principles. The intent is that these may act as a guideline for those wishing to enhance the reusability of their data holdings. Distinct from peer initiatives that focus on the human scholar, the FAIR Principles put specific emphasis on enhancing the ability of machines to automatically find and use the data, in addition to supporting its reuse by individuals. This Comment is the first formal publication of the FAIR Principles, and includes the rationale behind them, and some exemplar implementations in the community.

We are at the beginning of a genomic revolution in which all known species are planned to be sequenced. Accessing such data for comparative analyses is crucial in this new age of data-driven biology. Here, we introduce an improved version of DIAMOND that greatly exceeds previous search performances and harnesses supercomputing to perform tree-of-life scale protein alignments in hours, while matching the sensitivity of the gold standard BLASTP.

The effect of pH on the hydrogen oxidation and evolution reaction (HOR/HER) rates is addressed for the first time for the three most active monometallic surfaces: Pt, Ir, and Pd carbon-supported catalysts.

Using a common methodology to analyze data from the AMPTE/IRM and ISEE 2 satellites we report on the statistical properties of bursty bulk flow events (BBFs) in the inner plasma sheet (IPS). A positive correlation between BBFs and the AE index suggests that BBFs are predominantly geomagnetically active time phenomena. Earthward BBFs are more frequent close to midnight and away from Earth, up to a distance of ∼19 R E . Tailward BBFs are very infrequent in the IRM data set and somewhat less infrequent in the ISEE 2 data set in the region of the satellites' spatial overlap, possibly due to the more active conditions prevailing during the ISEE 2 mission in that region. However, in both data sets the ratio of tailward to earthward BBFs increases with distance from Earth; more than 20% of all BBFs are anti‐sunward tailward of X = −19 R E in the ISEE 2 data set. BBFs are responsible for 60‐100% of the measured earthward transport of mass, energy and magnetic flux past the satellite in the regions of maximum occurrence rate, even though they last approximately 10‐15% of the IPS observation time there. Thus BBFs represent the primary transport mechanism at those regions. The one‐to‐one correspondence between BBFs and substorm phase, as well as the relative contribution of BBFs to the total transport observed during substorms are questions that await further investigation based on multi instrument studies of individual events.

Abstract We examine CMIP6 simulations of Arctic sea‐ice area and volume. We find that CMIP6 models produce a wide spread of mean Arctic sea‐ice area, capturing the observational estimate within the multimodel ensemble spread. The CMIP6 multimodel ensemble mean provides a more realistic estimate of the sensitivity of September Arctic sea‐ice area to a given amount of anthropogenic CO 2 emissions and to a given amount of global warming, compared with earlier CMIP experiments. Still, most CMIP6 models fail to simulate at the same time a plausible evolution of sea‐ice area and of global mean surface temperature. In the vast majority of the available CMIP6 simulations, the Arctic Ocean becomes practically sea‐ice free (sea‐ice area <1 × 10 6 km 2 ) in September for the first time before the Year 2050 in each of the four emission scenarios SSP1‐1.9, SSP1‐2.6, SSP2‐4.5, and SSP5‐8.5 examined here.

A review of power-to-liquid for methanol, DME and FT-fuels focusing on commercial synthesis technologies and current power-to-liquid concepts.

The building block modular approach that lies behind coordination polymers (CPs) and metal-organic frameworks (MOFs) results not only in a plethora of materials that can be obtained but also in a vast array of material properties that could be aimed at. Optical properties appear to be particularly predetermined by the character of individual structural units and by the intricate interplay between them. Indeed, the "design principles" shaping the optical properties of these materials seem to be well explored for luminescence and second-harmonic generation (SHG) phenomena; these have been covered in numerous previous reviews. Herein, we shine light on CPs and MOFs as optical media for state-of-the-art photonic phenomena such as multi-photon absorption, triplet-triplet annihilation (TTA) and stimulated emission. In the first part of this review we focus on the nonlinear optical (NLO) properties of CPs and MOFs, with a closer look at the two-photon absorption property. We discuss the scope of applicability of most commonly used measurement techniques (Z-scan and two-photon excited fluorescence (TPEF)) that can be applied for proper determination of the NLO properties of these materials; in particular, we suggest recommendations for their use, along with a discussion of the best reporting practices of NLO parameters. We also outline design principles, employing both intramolecular and intermolecular strategies, that are necessary for maximizing the NLO response. A review of recent literature on two-, three- and multi-photon absorption in CPs and MOFs is further supplemented with application-oriented processes such as two-photon 3D patterning and data storage. Additionally, we provide an overview of the latest achievements in the field of frequency doubling (SHG) and tripling (third-harmonic generation, THG) in these materials. Apart from nonlinear processes, in the next sections we also target the photonic properties of MOFs that benefit from their porosity, and resulting from this their ability to serve as containers for optically-active molecules. Thus, we survey dye@MOF composites as novel media in which efficient upconversion via triplet energy migration (TEM) occurs as well as materials for stimulated emission and multi-photon pumped lasing. Prospects for producing lasing as an intrinsic property of MOFs has also been discussed. Overall, further development of the optical processes highlighted herein should allow for realization of various photonic, data storage, biomedical and optoelectronic applications.

The FAIR principles have been widely cited, endorsed and adopted by a broad range of stakeholders since their publication in 2016. By intention, the 15 FAIR guiding principles do not dictate specific technological implementations, but provide guidance for improving Findability, Accessibility, Interoperability and Reusability of digital resources. This has likely contributed to the broad adoption of the FAIR principles, because individual stakeholder communities can implement their own FAIR solutions. However, it has also resulted in inconsistent interpretations that carry the risk of leading to incompatible implementations. Thus, while the FAIR principles are formulated on a high level and may be interpreted and implemented in different ways, for true interoperability we need to support convergence in implementation choices that are widely accessible and (re)-usable. We introduce the concept of FAIR implementation considerations to assist accelerated global participation and convergence towards accessible, robust, widespread and consistent FAIR implementations. Any self-identified stakeholder community may either choose to reuse solutions from existing implementations, or when they spot a gap, accept the challenge to create the needed solution, which, ideally, can be used again by other communities in the future. Here, we provide interpretations and implementation considerations (choices and challenges) for each FAIR principle.

Combining transcranial magnetic stimulation (TMS) and electroencephalography (EEG) constitutes a powerful tool to directly assess human cortical excitability and connectivity. TMS of the primary motor cortex elicits a sequence of TMS-evoked EEG potentials (TEPs). It is thought that inhibitory neurotransmission through GABA-A receptors (GABAAR) modulates early TEPs (<50 ms after TMS), whereas GABA-B receptors (GABABR) play a role for later TEPs (at ∼100 ms after TMS). However, the physiological underpinnings of TEPs have not been clearly elucidated yet. Here, we studied the role of GABAA/B-ergic neurotransmission for TEPs in healthy subjects using a pharmaco-TMS-EEG approach. In Experiment 1, we tested the effects of a single oral dose of alprazolam (a classical benzodiazepine acting as allosteric-positive modulator at α1, α2, α3, and α5 subunit-containing GABAARs) and zolpidem (a positive modulator mainly at the α1 GABAAR) in a double-blind, placebo-controlled, crossover study. In Experiment 2, we tested the influence of baclofen (a GABABR agonist) and diazepam (a classical benzodiazepine) versus placebo on TEPs. Alprazolam and diazepam increased the amplitude of the negative potential at 45 ms after stimulation (N45) and decreased the negative component at 100 ms (N100), whereas zolpidem increased the N45 only. In contrast, baclofen specifically increased the N100 amplitude. These results provide strong evidence that the N45 represents activity of α1-subunit-containing GABAARs, whereas the N100 represents activity of GABABRs. Findings open a novel window of opportunity to study alteration of GABAA-/GABAB-related inhibition in disorders, such as epilepsy or schizophrenia.

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light-matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).

In order to support the operation of ITER and the planned experimental programme an extensive set of plasma and first wall measurements will be required. The number and type of required measurements will be similar to those made on the present-day large tokamaks while the specification of the measurements-time and spatial resolutions, etc-will in some cases be more stringent. Many of the measurements will be used in the real time control of the plasma driving a requirement for very high reliability in the systems (diagnostics) that provide the measurements.The implementation of diagnostic systems on ITER is a substantial challenge. Because of the harsh environment (high levels of neutron and gamma fluxes, neutron heating, particle bombardment) diagnostic system selection and design has to cope with a range of phenomena not previously encountered in diagnostic design. Extensive design and R&amp;D is needed to prepare the systems. In some cases the environmental difficulties are so severe that new diagnostic techniques are required.The starting point in the development of diagnostics for ITER is to define the measurement requirements and develop their justification. It is necessary to include all the plasma parameters needed to support the basic and advanced operation (including active control) of the device, machine protection and also those needed to support the physics programme. Once the requirements are defined, the appropriate (combination of) diagnostic techniques can be selected and their implementation onto the tokamak can be developed. The selected list of diagnostics is an important guideline for identifying dedicated research and development needs in the area of ITER diagnostics.This paper gives a comprehensive overview of recent progress in the field of ITER diagnostics with emphasis on the implementation issues. After a discussion of the measurement requirements for plasma parameters in ITER and their justifications, recent progress in the field of diagnostics to measure a selected set of plasma parameters is presented. The integration of the various diagnostic systems onto the ITER tokamak is described. Generic research and development in the field of irradiation effects on materials and environmental effects on first mirrors are briefly presented. The paper ends with an assessment of the measurement capability for ITER and a forward of what will be gained from operation of the various diagnostic systems on ITER in preparation for the machines that will follow ITER.

We use giga-particle N-body simulations to study galaxy cluster populations in Hubble Volumes of LCDM (Omega_m=0.3, Omega_Lambda=0.7) and tCDM (Omega_m=1) world models. Mapping past light-cones of locations in the computational space, we create mock sky surveys of dark matter structure to z~1.4 over 10,000 sq deg and to z~0.5 over two full spheres. Calibrating the Jenkins mass function at z=0 with samples of ~1.5 million clusters, we show that the fit describes the sky survey counts to <~20% acccuracy over all redshifts for systems larger than poor groups (M>5e13 Msun/h). Fitting the observed local temperature function determines the ratio beta of specific thermal energies in dark matter and intracluster gas. We derive a scaling with power spectrum normalization beta \propto sigma8^{5/3}, and measure a 4% error on sigma8 arising from cosmic variance in temperature-limited cluster samples. Considering distant clusters, the LCDM model matches EMSS and RDCS X-ray-selected survey observations under economical assumptions for intracluster gas evolution. Using transformations of mass-limited cluster samples that mimic sigma8 variation, we explore SZ search expectations for a 10 sq deg survey complete above 10^{14} Msun/h. Cluster counts are shown to be extremely sensitive to sigma8 uncertainty while redshift statistics, such as the sample median, are much more stable. For LCDM, the characteristic temperature at fixed sky surface density is a weak function of redshift, implying an abundance of hot clusters at z>1. Assuming constant beta, four kT>8 keV clusters lie at z>2 and 40 kT>5 keV clusters lie at z>3 on the whole sky. Detection of Coma-sized clusters at z>1 violate LCDM at 95% confidence if their surface density exceeds 0.003 per sq deg, or 120 on the whole sky.

Neutrinos play a crucial role in the collapse and explosion of massive stars, governing the infall dynamics of the stellar core, triggering and fueling the explosion and driving the cooling and deleptonization of the newly formed neutron star. Due to their role neutrinos carry information from the heart of the explosion and, due to their weakly interacting nature, offer the only direct probe of the dynamics and thermodynamics at the center of a supernova. In this paper, we review the present status of modelling the neutrino physics and signal formation in collapsing and exploding stars. We assess the capability of current and planned large underground neutrino detectors to yield faithful information of the time and flavor dependent neutrino signal from a future Galactic supernova. We show how the observable neutrino burst would provide a benchmark for fundamental supernova physics with unprecedented richness of detail. Exploiting the treasure of the measured neutrino events requires a careful discrimination of source-generated properties from signal features that originate on the way to the detector. As for the latter, we discuss self-induced flavor conversions associated with neutrino-neutrino interactions that occur in the deepest stellar regions; matter effects that modify the pattern of flavor conversions in the dynamical stellar envelope; neutrino-oscillation signatures that result from structural features associated with the shock-wave propagation as well as turbulent mass motions in post-shock layers. Finally, we highlight our current understanding of the formation of the diffuse supernova neutrino background and we analyse the perspectives for a detection of this relic signal that integrates the contributions from all past core-collapse supernovae in the Universe.

Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem sizes arising in the field of electronic structure theory is demonstrated for current high-performance computer architectures such as Cray or Intel/Infiniband. For a matrix of dimension 260,000, scalability up to 295,000 CPU cores has been shown on BlueGene/P.

Abstract. Snow in the environment acts as a host to rich chemistry and provides a matrix for physical exchange of contaminants within the ecosystem. The goal of this review is to summarise the current state of knowledge of physical processes and chemical reactivity in surface snow with relevance to polar regions. It focuses on a description of impurities in distinct compartments present in surface snow, such as snow crystals, grain boundaries, crystal surfaces, and liquid parts. It emphasises the microscopic description of the ice surface and its link with the environment. Distinct differences between the disordered air–ice interface, often termed quasi-liquid layer, and a liquid phase are highlighted. The reactivity in these different compartments of surface snow is discussed using many experimental studies, simulations, and selected snow models from the molecular to the macro-scale. Although new experimental techniques have extended our knowledge of the surface properties of ice and their impact on some single reactions and processes, others occurring on, at or within snow grains remain unquantified. The presence of liquid or liquid-like compartments either due to the formation of brine or disorder at surfaces of snow crystals below the freezing point may strongly modify reaction rates. Therefore, future experiments should include a detailed characterisation of the surface properties of the ice matrices. A further point that remains largely unresolved is the distribution of impurities between the different domains of the condensed phase inside the snowpack, i.e. in the bulk solid, in liquid at the surface or trapped in confined pockets within or between grains, or at the surface. While surface-sensitive laboratory techniques may in the future help to resolve this point for equilibrium conditions, additional uncertainty for the environmental snowpack may be caused by the highly dynamic nature of the snowpack due to the fast metamorphism occurring under certain environmental conditions. Due to these gaps in knowledge the first snow chemistry models have attempted to reproduce certain processes like the long-term incorporation of volatile compounds in snow and firn or the release of reactive species from the snowpack. Although so far none of the models offers a coupled approach of physical and chemical processes or a detailed representation of the different compartments, they have successfully been used to reproduce some field experiments. A fully coupled snow chemistry and physics model remains to be developed.

The hydrodeoxygenation of substituted phenols by the dual-functional Ni/HZSM-5 showed that Ni activities were pronouncedly enhanced at proximal zeolite acid sites.

Although enantioselective catalysis under thermal conditions has been well established over the last few decades, the enantioselective catalysis of photochemical reactions is still a challenging task resulting from the complex enantiotopic face differentiation in the photoexcited state. Recently, remarkable achievements have been reported by a synergistic combination of organocatalysis and photocatalysis, which have led to the expedient construction of a diverse range of enantioenriched molecules which are generally not easily accessible under thermal conditions. In this tutorial review, we summarize and highlight the most significant advances in iminium and enamine catalysis of enantioselective photochemical reactions, with an emphasis on catalytic modes and reaction types.

We have been using atomistic simulation for the last 10 years to study properties of imidazolium-based ionic liquids. Studies of dissolved molecules show the importance of electrostatic interactions in both aromatic and hydrogen-bonding solutes. However, the local structure strongly depends upon ion-ion and solute-solvent interactions. We find interesting local alignments of cations at the gas-liquid and solid-liquid interfaces, which give a potential drop through the surface. If the solid interface is charged, this charge is strongly screened over distances of a few nanometres and this screening decays on a fast time scale. We have studied the sensitivity of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields.

Metal–organic frameworks (MOFs) hold tremendous promise for various academic and industrial applications because of their structural merits (<italic>e.g.</italic>, high surface areas, enormous porosity, and regular order).

The review gives a timely overview on the fluoro functionalization of alkenes and diazo compounds using hypervalent λ³-iodane chemistry.