en: By combining metal nodes and organic linkers one can make millions of different metal-organic frameworks (MOFs). At present over 90,000 MOFs have been synthesized and there are databases with over 500,000 predicted structures. This raises the question of whether a new experimental or predicted structure adds new information. For MOF-chemists the chemical design space is a combination of pore geometry, metal nodes, organic linkers, and functional groups, but at present we do not have a formalism to quantify optimal coverage of chemical design space. In this work, we show how machine learning can be used to quantify similarities of MOFs. This quantification allows us to use techniques from ecology to analyse the chemical diversity of these materials in terms of diversity metrics. In particular, we show that this diversity analysis can identify biases in the databases, and how such bias can lead to incorrect conclusions. This formalism provides us with a simple and powerful practical guideline to see whether a set of new structures will have the potential for new insights, or constitute a relatively small variation of existing structures.

en: Understanding the diversity of the metal-organic framework ecosystem

materialscloud

en: Materials Cloud

chemical-space

display_name: chemical-space

diversity

display_name: diversity

metal-organic-frameworks

display_name: metal-organic-frameworks


$oid: OBSOLETE

en: In this record we provide data to support our recent findings for the fabrication of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon–Heptagon Pairs. Multiple fused pentagon–heptagon pairs are frequently found as defects at the grain boundaries of the hexagonal graphene lattice and are suggested to have a fundamental influence on graphene-related materials. However, the construction of sp2-carbon skeletons with multiple regularly fused pentagon–heptagon pairs is challenging. In this work, we found that the pentagon–heptagon skeleton of azulene was rearranged during the thermal reaction of an azulene-incorporated organometallic polymer on Au(111). The resulting sp2-carbon frameworks were characterized by high-resolution scanning probe microscopy techniques and feature novel polycyclic architectures composed of multiple regularly fused pentagon–heptagon pairs. Moreover, the calculated analysis of its aromaticity revealed a peculiar polar electronic structure.

en: On-surface synthesis of unsaturated carbon nanostructures with regularly fused pentagon-heptagon pairs

materialscloud

approval_status: approved

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).

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

political_level: other

state: active

type: organization

psi

capacity: public

type: dataset

key: guid

key: uri

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

carbon-nanostructures

display_name: carbon-nanostructures

cscs

display_name: cscs

on-surface-synthesis

display_name: on-surface-synthesis

open-shell-systems

display_name: open-shell-systems

polymers

display_name: polymers

snsf

display_name: snsf


en: The correlation between electronic and crystal structures of 1T -TiSe2 in the charge-density wave (CDW) state is studied by x-ray diffraction in order to clarify basic properties in the CDW state, transport properties, and chirality. Three families of reflections are used to probe atomic displacements and the orbital asymmetry in Se. Two distinct onset temperatures are found: TCDW and a lower T∗ indicative for an onset of Se out-of-plane atomic displacements. T∗ coincides with a DC resistivity maximum and the onset of the proposed gyrotropic (chiral) electronic structure. However, no indication for chirality is found. The relation between the atomic displacements and the transport properties is discussed in terms of Ti 3d and Se 4p states that only weakly couple to the CDW order.

en: Correlation between electronic and structural orders in 1T-TiSe2

charge-density-wave

display_name: charge-density-wave

crystal-symmetry

display_name: crystal-symmetry

electrical-conductivity

display_name: electrical-conductivity

experimental

display_name: experimental

marvel

display_name: marvel

paul-scherrer-institute

display_name: paul-scherrer-institute

resonant-elastic-x-ray-scattering

display_name: resonant-elastic-x-ray-scattering

structural-order-parameter

display_name: structural-order-parameter

transition-metal-dichalcogenide

display_name: transition-metal-dichalcogenide

x-ray-diffraction

display_name: x-ray-diffraction


en: We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler "one-shot" calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals or between different sites. We focus on two systems close to a metal-insulator transition (MIT), for which the importance of CSC is currently not well understood. Specifically, we analyze the strain-related orbital polarization in the correlated metal CaVO3 and the spontaneous electronic charge disproportionation in the rare-earth nickelate LuNiO3. In both cases, we find that the CSC treatment reduces the charge redistribution compared to cheaper one-shot calculations. However, while the MIT in CaVO3 is only slightly shifted due to the reduced orbital polarization, the effect of the site polarization on the MIT in LuNiO3 is more subtle. Furthermore, we highlight the role of the double-counting correction in CSC calculations containing different inequivalent sites.

en: Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

dftdmft

display_name: dftdmft

dynamical-mean-field-theory

display_name: dynamical-mean-field-theory

electronic-properties-and-materials

display_name: electronic-properties-and-materials

electronic-structure

display_name: electronic-structure


en: One of the main applications of atomistic computer simulations is the calculation of ligand binding free energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling is an obstacle in simulations due to the frequent appearance of kinetic bottlenecks in the free energy landscape. Very often this difficulty is circumvented by enhanced sampling techniques. Typically, these techniques depend on the introduction of appropriate collective variables that are meant to capture the system's degrees of freedom. In ligand binding, water has long been known to play a key role, but its complex behaviour has proven difficult to fully capture. In this paper we combine machine learning with physical intuition to build a non-local and highly efficient water-describing collective variable. We use it to study a set of of host-guest systems from the SAMPL5 challenge. We obtain highly accurate binding free energies and good agreement with experiments. The role of water during the binding process is then analysed in some detail.

en: The role of water in host-guest interaction

enhanced-sampling

display_name: enhanced-sampling

erc

display_name: erc

host-guest

display_name: host-guest

ligand-binding

display_name: ligand-binding

molecular-dynamics

display_name: molecular-dynamics

neural-network

display_name: neural-network

water

display_name: water


en: In this record we provide data supporitng our recent results discussed in the characterization of the fabrication process of graphene nanoribbons. The prototypical surface reaction of 10,10′-dibromo-9,9′-bianthryl (DBBA) toward the seven-atom-wide armchair graphene nanoribbon (7-AGNR) on the Au(111) surface has been investigated by means of vibrational spectroscopy, thermal desorption spectroscopy, and density functional theory. Specifically, a direct correlation between annealing temperature and the formation of various intermediate species is derived. By comparison of IR spectra with results from DFT calculations, an identification of reaction intermediates has been achieved, allowing for a precise mapping of individual reaction steps. Thereby, we identify a prior unknown partially dehalogenated and strongly tilted DBBA* monoradical species (DBBA-1Br) after mild annealing (380–450 K). This inclined adsorption geometry stabilizes the second Br atom, preventing full dehalogenation. According to our calculations, dimerization of DBBA-1Br reverses this inclination and provides an efficient way to enable abstraction of the second Br atom and initiate polyanthracene chain formation by means of DBBA* addition. As a competitive process to dimerization, a small number of the DBBA* monoradicals recombine with previously released bromine atoms, leading to associative DBBA desorption. In the course of thermal processing, hydrogen release signals planarization of the twisted anthracene units of DBBA by means of cyclodehydrogenation and formation of the final 7-AGNR. Based on the results of this work, an in-depth understanding of the on-surface synthesis of 7-AGNR on Au(111), starting with a DBBA molecular precursor, has been attained.

en: Reaction pathway towards 7-atom-wide armchair graphene nanoribbon formation and identification of intermediate species on Au(111)

cscs

display_name: cscs

dfg

display_name: dfg

graphene-nanoribbons

display_name: graphene-nanoribbons

ir-spectroscopy

display_name: ir-spectroscopy

on-surface-synthesis

display_name: on-surface-synthesis

snsf

display_name: snsf


en: This work presents extensive first-principles (Car-Parrinello) molecular dynamics simulations of the solid-state electrolyte Li10GeP2O12 (LGPO) in a tetragonal phase -not synthesized so far- that is isostructural to the highly Li-ion conductive tetragonal phase of the sulfide analogue Li10GeP2S12 (LGPS). We provide comparative simulations of the experimentally known orthorhombic phase of LGPO (that we call here LISICON, from the family of superionic conductors to which LGPO belongs) and of the two experimentally known phases of LGPS, quasi-orthorhombic (called thio-LISICON) and tetragonal. We extract diffusion coefficients from fixed-cell simulations in the canonical ensemble and we study dynamical stability from variable-cell simulations in the isobaric-isothermal ensemble. The main outcome of this work is that, according to these simulations, although tetragonal LGPO is less stable than its orthorhombic allotrope, it exhibits a much higher conductivity, comparable to that presently estimated for both phases of LGPS. These results indicate that hypothetical tetragonal LGPO, if synthesized, could make a very attractive Li-ion conductor.

en: High Li-ion conductivity in tetragonal LGPO: a comparative first-principles study against known LISICON and LGPS phases

big-map

display_name: big-map

dynamical-stability

display_name: dynamical-stability

first-principles-molecular-dynamics

display_name: first-principles-molecular-dynamics

ionic-conductivity

display_name: ionic-conductivity

ionic-transport

display_name: ionic-transport

lgpo

display_name: lgpo

lgps

display_name: lgps

lisicon

display_name: lisicon

solid-state-electrolytes

display_name: solid-state-electrolytes


en:
Results of an ab initio structure search on the H+C+N+O quaternary space at 500GPa.

The solar system's outer planets, and many of their moons, are dominated by matter from the H–C–N–O chemical space, based on solar system abundances of hydrogen and the planetary ices H2O, CH4 , and NH3 . In the planetary interiors, these ices will experience extreme pressure conditions, around 5 Mbar at the Neptune mantle–core boundary, and it is expected that they undergo phase transitions, decompose, and form entirely new compounds. While temperature will dictate the formation of compounds, ground- state density functional theory allows us to probe the chemical effects resulting from pressure alone. These structural developments in turn determine the planets' interior structures, thermal evolution, and magnetic field generation, among others. Despite its importance, the H–C–N–O system has not been surveyed systematically to explore which compounds emerge at high-pressure conditions, and what governs their stability. Here, we report on and analyze an unbiased crystal structure search among H–C–N–O compounds between 1 and 5 Mbar. We demonstrate that simple chemical rules drive stability in this composition space, which explains why the simplest possible quaternary mixture HCNO—isoelectronic to diamond—emerges as a stable compound and discuss dominant decomposition products of planetary ice mixtures.

en: Rules of formation of H–C–N–O compounds at high pressure and the fates of planetary ices

ab-initio-random-structure-searching

display_name: ab-initio-random-structure-searching

h-c-n-o-chemistry

display_name: h-c-n-o-chemistry

high-pressure

display_name: high-pressure

planetary-ices

display_name: planetary-ices


en: A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural sciences. In pursuit of this goal, neural message passing has lead to a paradigm shift by describing many-body correlations of atoms through iteratively passing messages along an atomistic graph. This propagation of information, however, makes parallel computation difficult and limits the length scales that can be studied. Strictly local descriptor-based methods, on the other hand, can scale to large systems but do not currently match the high accuracy observed with message passing approaches. This work introduces Allegro, a strictly local equivariant deep learning interatomic potential that simultaneously exhibits excellent accuracy and scalability of parallel computation. Allegro learns many-body functions of atomic coordinates using a series of tensor products of learned equivariant representations, but without relying on message passing. Allegro obtains improvements over state-of-the-art methods on the QM9 and revised MD-17 data sets. A single tensor product layer is shown to outperform existing deep message passing neural networks and transformers on the QM9 benchmark. Furthermore, Allegro displays remarkable generalization to out-of-distribution data. Molecular dynamics simulations based on Allegro recover structural and kinetic properties of an amorphous phosphate electrolyte in excellent agreement with first principles calculations. Finally, we demonstrate the parallel scaling of Allegro with a dynamics simulation of 100 million atoms.

en: Learning local equivariant representations for large-scale atomistic dynamics

materialscloud

en: Materials Cloud

density-functional-theory

display_name: density-functional-theory

machine-learning

display_name: machine-learning

molecular-dynamics

display_name: molecular-dynamics


en: We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected density-functional theory (DFT+U and DFT+U+V). The onsite U and intersite V Hubbard parameters are computed using linear-response theory in the framework of density-functional perturbation theory. We show that while the inclusion of the onsite U is crucial to describe the localized nature of the Mn(3d) states, the intersite V is key to capture accurately the strong hybridization between neighboring Mn(3d) and O(2p) states. In this framework, we stabilize the simplified collinear antiferromagnetic (AFM) ordering (suggested by the Goodenough-Kanamori rule) that is commonly used as an approximation to the experimentally-observed noncollinear screw-type spiral magnetic ordering. A detailed investigation of the ferromagnetic and of other three collinear AFM spin configurations is also presented. The findings from Hubbard-corrected DFT are discussed using two kinds of Hubbard manifolds -- nonorthogonalized and orthogonalized atomic orbitals -- showing that special attention must be given to the choice of the Hubbard projectors, with orthogonalized manifolds providing more accurate results than nonorthogonalized ones within DFT+U+V. This work paves the way for future studies of complex transition-metal compounds containing strongly localized electrons in the presence of pronounced covalent interactions.

en: Importance of intersite Hubbard interactions in β-MnO2: A first-principles DFT+U+V study

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).

band-gap

display_name: band-gap

crystal-structure

display_name: crystal-structure

cscs

display_name: cscs

density-of-states

display_name: density-of-states

dftu

display_name: dftu

dftuv

display_name: dftuv

goodenough-kanamori-rule

display_name: goodenough-kanamori-rule

hubbard-parameters

display_name: hubbard-parameters

hubbard-projectors

display_name: hubbard-projectors

magnetic-moment

display_name: magnetic-moment

marvelosp

display_name: marvelosp

nonorthogonalized-atomic-orbitals

display_name: nonorthogonalized-atomic-orbitals

orthogonalized-atomic-orbitals

display_name: orthogonalized-atomic-orbitals

self-interactions

display_name: self-interactions

snsf

display_name: snsf

spin-configuration

display_name: spin-configuration


en: We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a combinatorial engine' that constructs potential compounds by occupying all possible Wyckoff positions for a certain space group with  combinations of chemical elements. These combinations are restricted by imposing charge neutrality and the Pauling test for electronegativities. The structures are then pre-optimized with a specially crafted universal neural-network force-field, before a final step of geometry optimization using density-functional theory is performed. In this way we unveil an unprecedented variety of two-dimensional materials, covering the whole periodic table in more than 30 different stoichiometries of form AnBm or AnBmCk. Among the found structures we find examples that can be built by decorating nearly all Platonic and Archimedean tesselations as well as their dual Laves or Catalan tilings. We also obtain a rich, and unexpected, polymorphism for some specific compounds. We further accelerate the exploration of the chemical space of two-dimensional materials by employing machine-learning-accelerated prototype search, based on the structural types discovered in the exhaustive search. In total, we obtain around 6500 compounds, not present in previous available databases of 2D materials, with an energy of less than 250 meV/atom above the convex hull of thermodynamic stability.

en: Symmetry-based computational search for novel binary and ternary 2D materials

envi

en: Environment

crystal-graph-neural-networks

display_name: crystal-graph-neural-networks

density-functional-theory

display_name: density-functional-theory

high-throughput

display_name: high-throughput

machine-learning

display_name: machine-learning


en: Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Here, we show that it is possible to engineer polarity and ferroelectricity in non-polar perovskite oxides via polar defect pairs formed by anion vacancies coupled to substitutional cations. We use a self-consistent site-dependent DFT+U approach that accounts for local structural and chemical changes upon defect creation and which is crucial to reconcile predictions with the available experimental data. Our results for Fe-doped oxygen-deficient SrMnO3 show that substitutional Fe and oxygen vacancies can promote polarity due to an o -center displacement of the defect charge resulting in a net electric dipole moment, which polarizes the lattice in the defect neighborhood. The formation of these defects and the resulting polarization can be tuned by epitaxial strain, resulting in enhanced polarization also for strain values lower than the ones necessary to induce a polar phase transition in undoped SrMnO3. For high enough defect concentrations, these defect dipoles couple in a parallel fashion, thus enabling defect- and strain-based engineering of ferroelectricity in SrMnO3.

en: Interplay between polarization, strain and defect-pairs in Fe-doped  SrMnO3-δ

cscs

display_name: cscs

defect-pair

display_name: defect-pair

doping

display_name: doping

ferroelectricity

display_name: ferroelectricity

point-defect

display_name: point-defect

polarization

display_name: polarization

self-consistent-dftu

display_name: self-consistent-dftu

strain

display_name: strain

thin-film

display_name: thin-film


en: Organic photodetectors have promising applications in low-cost imaging, health monitoring and near infrared sensing. Recent research on organic photodetectors based on donor-acceptor systems has resulted in narrow-band, flexible and biocompatible devices, of which the best reach external photovoltaic quantum efficiencies approaching 100%. However, the high noise spectral density of these devices limits their specific detectivity to around 10^13 Jones in the visible and several orders of magnitude lower in the near-infrared, severely reducing performance. Here, we show that the shot noise, proportional to the dark current, dominates the noise spectral density, demanding a comprehensive understanding of the dark current. We demonstrate that, in addition to the intrinsic saturation current generated via charge-transfer states, dark current contains a major contribution from trap-assisted generated charges and decreases systematically with decreasing concentration of traps. By modeling the dark current of several donor-acceptor systems, we reveal the interplay between traps and charge-transfer states as source of dark current and show that traps dominate the generation processes, thus being the main limiting factor of organic photodetectors detectivity.

en: Reverse dark current in organic photodetectors and the major role of traps as source of noise

dark-current

display_name: dark-current

detectivity

display_name: detectivity

organic-photodetectors

display_name: organic-photodetectors

traps

display_name: traps


en: Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions (usually expanded in a Gaussian basis) and the atomic species as input. Unfortunately, this information is in general not available when predicting new materials, for which the precise geometrical information is unknown. In this work, we circumvent this problem by predicting the thermodynamic stability of crystal structures without using the knowledge of the precise bond distances. We replace this information with embeddings of graph distances, allowing our networks to be used directly in high-throughput studies based on both composition and crystal structure prototype. Using these embeddings, we combine the newest developments in graph neural networks and apply them to the prediction of the distances to the convex hull. To train these networks, we curate a dataset of over 2 million density-functional calculations of crystals with consistent calculation parameters from various sources. The new dataset allows for the creation of a high quality convex hull and a large scale transfer learning approach. We apply the resulting model to the high-throughput search of 15 million tetragonal perovskites of composition ABCD2. As a result, we identify several thousand potentially stable compounds and demonstrate that transfer learning from the newly curated dataset reduces the required training data by 50%.

en: Crystal-graph attention networks for the prediction of stable materials

pbe

display_name: pbe


en: The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in quantum mechanics and also in device physics, as it allows the understanding of band alignment at heterostructures and gap states formation at the metal/semiconductor interface, the role of defects and contaminants is rarely taken into account. Here, by using first principles simulations, we present an extensive study of the work function dependence on nitrogen vacancies and surface oxidation for different TiN surface orientations. The results complement and explain a number of existent experimental data, and provide a useful tool to tailoring transport properties of TiN electrodes in device simulations.

en: Controlling the TiN electrode work function at the atomistic level: a first principles investigation

defects

display_name: defects

dft

display_name: dft

electrodes

display_name: electrodes

gates

display_name: gates

intersect

display_name: intersect

oxidation

display_name: oxidation

titanium-nitride

display_name: titanium-nitride


en: The formation of large polarons has been proposed as reason for the high defect tolerance, low mobility, low charge carrier trapping and low nonradiative recombination rates of lead halide perovskites. Recently, direct evidence for large-polaron formation has been reported from a 50% effective mass enhancement in angle-resolved photoemission of CsPbBr₃ over theory for the orthorhombic structure. We present in-depth band dispersion measurements of CsPbBr₃ and GW calculations which lead to almost identical effective masses at the valence band maximum of 0.203+/-0.016 m₀ in experiment and 0.217 m₀ in orthorhombic theory. We argue that the effective mass can be explained solely on the basis of electron-electron correlation and large polaron formation cannot be concluded from photoemission data.

en: Is there a polaron signature in angle-resolved photoemission of CsPbBr₃?

large-polaron

display_name: large-polaron


en: We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive supercells of the traditional linear-response approach; instead, unit cells are used with monochromatic perturbations that significantly reduce the computational cost of determining Hubbard parameters. HP is an open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, HP is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. The effectiveness of the code is showcased by computing Hubbard parameters self-consistently for the phospho-olivine LixMn0.5Fe0.5PO4 (x=0, 0.5, 1) and by highlighting the accuracy of predictions of the geometry and Li intercalation voltages.

en: HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

materialscloud

en: Materials Cloud

cscs

display_name: cscs

density-functional-perturbation-theory

display_name: density-functional-perturbation-theory

hubbard-parameters

display_name: hubbard-parameters

linear-response-theory

display_name: linear-response-theory

marvelosp

display_name: marvelosp

open-science

display_name: open-science

open-source-software

display_name: open-source-software

quantum-espresso

display_name: quantum-espresso

self-interaction-corrections

display_name: self-interaction-corrections

transition-metal-compounds

display_name: transition-metal-compounds


en: Formation of base pairs between the nucleotides of a ribonucleic acid (RNA) sequence gives rise to a complex and often highly branched RNA structure. While numerous studies have demonstrated the functional importance of the high degree of RNA branching—for instance, for its spatial compactness or interaction with other biological macromolecules—RNA branching topology remains largely unexplored. Here, we use the theory of randomly branching polymers to explore the scaling properties of RNAs by mapping their secondary structures onto planar tree graphs. Focusing on random RNA sequences of varying lengths, we determine the two scaling exponents related to their topology of branching. Our results indicate that ensembles of RNA secondary structures are characterized by annealed random branching and scale similarly to self-avoiding trees in three dimensions. We further show that the obtained scaling exponents are robust upon changes in nucleotide composition, tree topology, and folding energy parameters. Finally, in order to apply the theory of branching polymers to biological RNAs, whose length cannot be arbitrarily varied, we demonstrate how both scaling exponents can be obtained from distributions of the related topological quantities of individual RNA molecules with fixed length. In this way, we establish a framework to study the branching properties of RNA and compare them to other known classes of branched polymers. By understanding the scaling properties of RNA related to its branching structure, we aim to improve our understanding of the underlying principles and open up the possibility to design RNA sequences with desired topological properties.

en: Scaling properties of RNA as a randomly branching polymer

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).

polymer-physics

display_name: polymer-physics

rna

display_name: rna

scaling

display_name: scaling

statistical-mechanics

display_name: statistical-mechanics


en: In a unified regenerative fuel cell (URFC) or reversible fuel cell the oxygen bifunctional catalyst must switch reversibly between the oxygen reduction reaction (ORR), fuel cell mode, and the oxygen evolution reaction (OER), electrolyzer mode. However, it is often unclear what effect alternating between ORR and OER has on the electrochemical behavior and physiochemical properties of the catalyst. Herein, operando X-ray absorption spectroscopy (XAS) is utilized to monitor the continuous and dynamic evolution of the Co, Mn, and Fe oxidation states of perovskite catalysts Ba0.5Sr0.5Co0.8Fe0.2O3-δ (BSCF) and La0.4Sr0.6MnO3-δ (LSM), while the potential is oscillated between reducing and oxidizing potentials with cyclic voltammetry. The results reveal the importance of investigating bifunctional catalysts by alternating between fuel cell and electrolyzer operation and highlight the limitations and challenges of bifunctional catalysts. It is shown that the requirements for ORR and OER performance are divergent and that the oxidative potentials of OER are detrimental to ORR activity. These findings are used to give guidelines for future bifunctional catalyst design. Additionally, it is demonstrated how sunlight can be used to reactivate the ORR activity of LSM after rigorous cycling.

en: Time-resolved oxidation state changes are key to elucidating the bifunctionality of perovskite catalysts for oxygen evolution and reduction

envi

en: Environment

alkaline

display_name: alkaline

experimental

display_name: experimental

oer

display_name: oer

orr

display_name: orr

snsf

display_name: snsf


en: Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, density-functional theory (DFT) with the Hubbard U correction (DFT+U) applied to band edge states is a computationally tractable approach to improve the accuracy of band gap predictions beyond that of DFT calculations based on (semi)local functionals. At variance with DFT approximations, which are not intended to describe optical band gaps and other excited-state properties, DFT+U can be interpreted as an approximate spectral-potential method when U is determined by imposing the piecewise linearity of the total energy with respect to electronic occupations in the Hubbard manifold (thus removing self-interaction errors in this subspace), thereby providing a (heuristic) justification for using DFT+U to predict band gaps. However, it is still frequent in the literature to determine the Hubbard U parameters semiempirically by tuning their values to reproduce experimental band gaps, which ultimately alters the description of other total-energy characteristics. Here, we present an extensive assessment of DFT+U band gaps computed using self-consistent ab initio U parameters obtained from density-functional perturbation theory to impose the aforementioned piecewise linearity of the total energy. The study is carried out on 20 compounds containing transition-metal or p-block (group III-IV) elements, including oxides, nitrides, sulfides, oxynitrides, and oxysulfides. By comparing DFT+U results obtained using nonorthogonalized and orthogonalized atomic orbitals as Hubbard projectors, we find that the predicted band gaps are extremely sensitive to the type of projector functions and that the orthogonalized projectors give the most accurate band gaps, in satisfactory agreement with experimental data. This work demonstrates that DFT+U may serve as a useful method for high-throughput workflows that require reliable band gap predictions at moderate computational cost.

en: Extensive benchmarking of DFT+U calculations for predicting band gaps

band-gap

display_name: band-gap

dftu

display_name: dftu

hubbard-correction

display_name: hubbard-correction

lowdin-orthogonalization

display_name: lowdin-orthogonalization

self-interaction

display_name: self-interaction


en: The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers in the format of Atomic Simulation Environment (ASE) trajectories. The NEB was performed with VASP, using projector augmented-wave (PAW) method to describe electron-ion interaction. The disordered rock salt cells were created using a 3 x 4 x 4 supercell containing 96 atoms (in case of no vacancies). PBE is used as XC functional while a rotationally invariant Hubbard U correction was applied to the d orbital of V with a U value of 3.25 eV. See more details in the paper.

en: On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

big-map

display_name: big-map

fet-open

display_name: fet-open

lirichfcc

display_name: lirichfcc

lithium-diffusion

display_name: lithium-diffusion

machine-learning

display_name: machine-learning

nudged-elastic-band

display_name: nudged-elastic-band


en:
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total densities, which are sometimes observable. They can arise from soft modes of fluctuations (sometimes collective excitations) such as spin-density or charge-density waves at non-zero wavevector. In this sense, an approximate density functional for exchange and correlation that breaks symmetry can be more revealing (albeit less accurate) than an exact functional that does not. The examples discussed here include the stretched H2 molecule, antiferromagnetic solids, and the static charge-density wave/Wigner crystal phase of a low-density jellium. Time-dependent density functional theory is used to show quantitatively that the static charge density wave is a soft plasmon. More precisely, the frequency of a related density fluctuation drops to zero, as found from the frequency moments of the spectral function, calculated from a recent constraint-based wavevector- and frequency-dependent jellium exchange-correlation kernel.

This record contains all raw data used in this project. The second version contains better-converged data for the frequency moments. The parameters used to generate this data are included in a text file. The third version includes third moment sum rule data that is more stable (a typo in the spline interpolation was rectified, see the Gitlab commit record for more detailed information), as well as expanded correlation energy per electron data. The MCP07 analytic continuation to imaginary frequencies is also more correctly treated in this new data set.

en: Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

density-functional-theory

display_name: density-functional-theory

exchange-correlation-kernel

display_name: exchange-correlation-kernel

jellium

display_name: jellium


en: This record contains the experimental results of the first ultrafast spectroscopic investigation of the electronic properties of SmB6, proposed to realize a Kondo topological insulator.  We employ a multi-temperature model to extract the electron-phonon coupling constant in the range 0.13-0.04, within the assumption of a strong coupling to the optical phonon modes in the range 10-19 meV.

en: SmB6 electron-phonon coupling constant from time- and angle-resolved photoelectron spectroscopy

electron-phonon-coupling

display_name: electron-phonon-coupling

electronic-bands

display_name: electronic-bands

experimental

display_name: experimental

kondo-system

display_name: kondo-system


en: This record contains data to support the findings discussed in our recent work on the synthesis and characterization of super-nonazethrene. Beginning with the early work of Clar et al. in 1955, zethrenes and their laterally-extended homologues, super-zethrenes, have been intensively studied in the solution phase, and are widely investigated as optical and charge transport materials. Super-zethrenes are also considered to exhibit an open-shell ground state. Zethrenes may thus serve as model compounds to investigate nanoscale π-magnetism. However, their synthesis is extremely challenging due to their high reactivity. In the work we report here a combined in-solution and on-surface synthesis of the hitherto largest zethrene homologue – super-nonazethrene – on Au(111). Using single-molecule scanning tunneling microscopy and spectroscopy, we show that super-nonazethrene exhibits an open-shell singlet ground state featuring a large spin polarization-driven electronic gap of 1 eV. We obtain real-space maps of the frontier molecular orbitals, and find that they correspond to singly occupied molecular orbitals. In consistence with the emergence of an open-shell ground state, high-resolution tunneling spectroscopy reveals inelastic singlet-triplet spin excitations in super-nonazethrene, characterized by a strong intramolecular magnetic exchange coupling of 51 meV. Further insights are gained by mean-field and many-body perturbation theory calculations. Given the paucity of zethrene chemistry on surfaces, our results therefore provide unprecedented access to large open-shell zethrene compounds amenable to scanning probe measurements, with potential application in molecular spintronics.

en: On-surface synthesis and characterization of super-nonazethrene

ab-initio-simulations

display_name: ab-initio-simulations

erc

display_name: erc

graphene-flagship

display_name: graphene-flagship

nanographene

display_name: nanographene

scanning-tunneling-microscopy

display_name: scanning-tunneling-microscopy

zethrenes

display_name: zethrenes


en: Doping has been widely used to control the charge carrier concentration in organic semiconductors. However, in conjugated polymers, n-doping is often limited by the tradeoff between doping efficiency and charge carrier mobilities, since dopants are often randomly distributed within polymers, leading to significant structural and energetic disorder. Here, we screen a large number of polymer building block combinations and explore the possibility of designing n-type conjugated polymers with good tolerance to dopant-induced disorder. We show that a carefully designed conjugated polymer with a single dominant planar backbone conformation, high torsional barrier at each dihedral angle, and zigzag backbone curvature is highly dopable and can tolerate dopant-induced disorder. With these features, the newly designed diketopyrrolopyrrole (DPP)-based polymer can be efficiently n-doped and exhibit high n-type electrical conductivities over 120 S cm−1, much higher than the reference polymers with similar chemical structures. This work provides a new polymer design concept for highly dopable and highly conductive polymeric semiconductors.

en: Approaching disorder-tolerant semiconducting polymers

materialscloud

en: Materials Cloud

disorder-tolerant

display_name: disorder-tolerant

n-doping

display_name: n-doping

semiconducting-polymers

display_name: semiconducting-polymers


en: C2N is an ordered two-dimensional carbon nitride with a high density (1.7 × 10^14 cm−2) of 3.1 Å-sized nanopores, making it promising for high-flux gas sieving for energy-efficient He and H2 purification. Herein, we discuss the accurate calculation of potential energy surfaces for He, H2, N2, and CO2 across C2N nanopores, to characterize the gas-sieving potential of C2N. We compare the potential energy surface derived from density-functional theory calculations using five commonly used van der Waals (vdW) approximations. While all five functionals point that the C2N nanopore yields He/N2 and H2/N2 selectivities over 1000, adsorption energies and energy barriers vary remarkably depending on the approximation chosen. To make progress, we compare the calculations against the results from the adiabatic connection fluctuation dissipation theory, with random-phase approximation, known to be accurate in capturing vdW interactions. The comparison indicates that the interaction energy is less accurate with vdW density functional theory. On the other hand, more empirical corrections work reasonably well, a finding that we also confirm for another carbon nitride lattice, poly(triazine imide). Overall, we recommend these for screening carbon nitride materials for gas separation, but also comparing functionals with higher-order approaches when dealing with different materials.

en: Gas transport across carbon nitride nanopores: a comparison of van der Waals functionals against the random-phase approximation

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).

carbon-nitrides

display_name: carbon-nitrides

cscs

display_name: cscs

epfl

display_name: epfl

marvel

display_name: marvel

nanoscale-transport

display_name: nanoscale-transport

random-phase-approximation

display_name: random-phase-approximation

snsf

display_name: snsf

van-der-waals-approximations

display_name: van-der-waals-approximations


en: Cluster expansion (CE) has gained an increasing level of popularity in recent years, and many strategies have been proposed for training and fitting the CE models to first-principles calculation results. The paper reports a new strategy for constructing a training set based on their relevance in Monte Carlo sampling for statistical analysis and reduction of the expected error. We call the new strategy a "bootstrapping uncertainty structure selection" (BUSS) scheme and compared its performance against a popular scheme where one uses a combination of random structure and ground-state search (referred to as RGS). The provided dataset contains the training sets generated using BUSS and RGS for constructing a CE model for disordered Cu2ZnSnS4 material. The files are in the format of the Atomic Simulation Environment (ASE) database (please refer to ASE documentation for more information https://wiki.fysik.dtu.dk/ase/index.html). Each `.db` file contains 100 DFT calculations, which were generated using iteration cycles. Each iteration cycle is referred to as a generation (marked with `gen` key in the database) and each database contains 10 generations where each generation consists of 10 training structures. See more details in the paper.

en: Training sets based on uncertainty estimates in the cluster-expansion method

envi

en: Environment

big-map

display_name: big-map

bootstrapping

display_name: bootstrapping

cluster-expansion

display_name: cluster-expansion

energy-materials

display_name: energy-materials

machine-learning

display_name: machine-learning

monte-carlo

display_name: monte-carlo

phase-transition

display_name: phase-transition


en: We explore the transition to a charge-disproportionated insulating phase in a five-orbital cubic tight-binding model applicable to transition-metal perovskites with a formal d^4 occupation of the transition-metal cation, such as ferrates or manganites. We use dynamical mean-field theory to obtain the phase diagram as a function of the average local Coulomb repulsion U and the Hund's coupling J. The main structure of the phase diagram follows from the zero band-width (atomic) limit and represents the competition between high-spin and low-spin homogeneous and an inhomogeneous charge-disproportionated state. This results in two distinct insulating phases: the standard homogeneous Mott insulator and the inhomogeneous charge-disproportionated insulator, recently also termed Hund's insulator. We characterize the unconventional nature of this Hund's insulating state. Our results are consistent with previous studies of two- and three-orbital models applicable to isolated t2g and eg subshells, respectively, with the added complexity of the low-spin/high-spin transition. We also test the applicability of an effective two-orbital (eg-only) model with disordered S=3/2 t2g core spins. Our results show that the overall features of the phase diagram in the high-spin region are well described by this simplified two-orbital model but also that the spectral features exhibit pronounced differences compared to the full five-orbital description.

en: Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to d^4 perovskites

charge-disproportionation

display_name: charge-disproportionation

dynamical-mean-field-theory

display_name: dynamical-mean-field-theory

metal-insulator-transition

display_name: metal-insulator-transition


en: This archive includes the raw data for atomistic simulations in the work as titled. Transition to a hydrogen-based economy requires a thorough understanding of hydrogen interaction with dislocations in metals, especially in body-centered cubic (BCC) steels. Past experimental and computational investigations regarding these interactions often demonstrate two opposing results: hydrogen-induced mobility or hydrogen-induced pinning of dislocations. Through in-situ scanning electron microscopy experiments enabled by a custom-built setup, we address here this discrepancy. Our experiments reveal hydrogen-induced dislocation motion in a BCC metal at room temperature. Interestingly however, we also observe that the same dislocations are later pinned as well, again induced by the steady hydrogen flux. Molecular dynamics simulations of the phenomena confirm the attraction of the dislocations towards the hydrogen flux, and the pinning that follows after, upon increased hydrogen trapping at the dislocation core. Future experimental or computational studies of hydrogen thus should take into account these different regimes in order to present a full picture of hydrogen defect interactions.

en: Hydrogen can both move or pin dislocations in Body-Centered Cubic metals

body-centered-cubic-metal

display_name: body-centered-cubic-metal

dislocation-hydrogen-interactions

display_name: dislocation-hydrogen-interactions

hydrogen-embrittlement

display_name: hydrogen-embrittlement


en: Information about the influence of basic density and lignin content on the propensity of wood to checks, simulated in a cleavage mechanical test, is scarce in the literature. Therefore, the objective of this research was to investigate the functional relationships between the cleavage strength and the basic density and lignin content of the wood. For this, two Eucalyptus grandis trees were felled at 22 years of age and specimens for the cleavage test were made. From these specimens, the basic density and lignin content were determined. The basal logs were sawn for making 45 specimens, 22 from the tree "A" and 23 from the tree "B". The production of the specimens followed the suggestions of the ASTM D143 standard (ASTM 2014), being free from any defects that could mask the test results, without distinction of heartwood and sapwood or juvenile and mature wood. The mechanical test was carried out with aid of a universal testing machine EMIC, model DL 30000. The 45 specimens tested in the cleavage test were used to determine the basic density, as described in standard NBR 11941-02 (ABNT, 2003). After determining the basic density of the 45 specimens, 20 of them, 9 from the "A" tree and 11 from the "B" tree, were randomly selected for chemical analysis and determination of the lignin content in the wood. The extractives were removed according to the ABCP M3/89 standard (ABCP, 1974). The insoluble lignin content (Klason lignin) was obtained following the methodology described by Gomide and Demuner (1986). The samples were analyzed in duplicate. The lignin content soluble in sulfuric acid was determined following the methodology proposed by Goldschimidt (1971). The total lignin content was the result of the sum of the soluble and insoluble lignin content.

en: Basic density, lignin content and cleavage strength of Eucalyptus grandis wood

basic-density

display_name: basic-density

cleavage-strength

display_name: cleavage-strength

eucalyptus-grandis

display_name: eucalyptus-grandis

experimental

display_name: experimental

lignin-content

display_name: lignin-content


en: A current goal driving alloy development is the identification of alloy compositions for high temperature applications but with the additional requirement of sufficient ductility at ambient temperatures. Multicomponent, single-phase, polycrystalline High Entropy Alloys (HEAs) have recently emerged as a new class of metal alloys, and some refractory bcc HEAs composed mainly of Nb, V, Ta, Cr, Mo, and/or W show excellent strength retention up to very high temperatures but low ductility at room temperature (RT). Here, it is postulated that the macroscopic ductility in bcc elements and alloys is determined by the intrinsic competition between brittle cleavage and ductile dislocation emission mechanisms at an atomistically sharp crack. The stress intensities K_Ic for cleavage and K_Ie for emission are evaluated within Linear Elastic Fracture Mechanics and validated by atomistic simulations on model alloys. A RT ductility criterion based on K_Ie/K_Ic for critical crack orientations is proposed based on the elemental metals and is then applied to HEAs. Agreement with experimental trends in ductility vs. composition across a range of existing HEAs is demonstrated. The analysis is then extended across large composition spaces of the Mo-Nb-Ta-V-W and Mo-Nb-Ti alloy families, identifying new compositions with the potential for RT ductility.

en: A ductility criterion for bcc high entropy alloys

bcc

display_name: bcc

fracture

display_name: fracture

high-entropy-alloys

display_name: high-entropy-alloys

intrinsic-ductility

display_name: intrinsic-ductility

snsf

display_name: snsf


en: Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for high-quality reference data for the training and validation of such models. In contrast to research that is mainly focused on small organic molecules, this work presents a data set of geometry-optimized bulk phase zeolite structures. Covering a majority of framework types from the Database of Zeolite Structures, this set includes over thirty thousand geometries. Calculated properties include system energies, nuclear gradients and stress tensors at each point, making the data suitable for model development, validation or referencing applications focused on periodic silica systems.

en: Zeo-1: A computational data set of zeolite structures

bulk-phase

display_name: bulk-phase

density-functional-theory

display_name: density-functional-theory

dft

display_name: dft

horizon-europe

display_name: horizon-europe

machine-learning

display_name: machine-learning

marie-curie-fellowship

display_name: marie-curie-fellowship

silica

display_name: silica

zeolite

display_name: zeolite


en: Ice templated anisotropic foams based on cellulose nanocrystals (CNC) with densities ranging between 25 to 130 kg.m-3 were prepared from aqueous CNC dispersions. The thermal conductivities perpendicular to the columnar macropores direction increased in a non-monotonous way with the increasing CNC foam density while the thermal conductivity reached a minimum value for the CNC foam with the highest nanoporosity. Theoretical calculations including the solid and gas conduction within the foams as well as the thermal conductivity of water showed that phonon scattering at the solid-solid interfaces is responsible for reaching low thermal conductivity values. The foam wall nanoporosity, the particle alignment, the macropores orientation and the foam wall thickness seem to have a minimal effect on the thermal conductivity but can explain the deviations between the theoretical estimates and the experimental data. To this end the identification of the important influencing factors and the great importance of phonon scattering paves the way to design new fossil-free nanofibrillar foams with superinsulating properties.

en: Effect of density, phonon scattering and nanoporosity on the thermal conductivity of anisotropic cellulose nanocrystal foams

materialscloud

en: Materials Cloud

cellulose-nanocrystals

display_name: cellulose-nanocrystals

cellulose-nanomaterials

display_name: cellulose-nanomaterials

foams

display_name: foams

moisture-uptake

display_name: moisture-uptake

thermal-conductivity

display_name: thermal-conductivity


en: In this record we provide data to support our recent findings related to the fabrication of pentagon-fused graphene nanoribbons. Graphene nanoribbons (GNRs) have potential for applications in electronic devices. A key issue, thereby, is the fine-tuning of their electronic characteristics, which can be achieved through subtle structural modifications. These are not limited to the conventional armchair, zigzag, and cove edges, but also possible through incorporation of non-hexagonal rings. On-surface synthesis enables the fabrication and visualization of GNRs with atomically precise chemical structures, but strategies for the incorporation of non-hexagonal rings have been underexplored. In the publication, we describe the on-surface synthesis of armchair-edged GNRs with incorporated five-membered rings through the C-H activation and cyclization of benzylic methyl groups. Ortho-Tolyl-substituted dibromobianthryl was employed as the precursor monomer, and visualization of the resulting structures after annealing at 300 °C on a gold surface by high-resolution noncontact atomic force microscopy clearly revealed the formation of methylene-bridged pentagons at the GNR edges. These persisted after annealing at 340 °C, along with a few fully conjugated pentagons having singly-hydrogenated apexes. The benzylic methyl groups could also migrate or cleave-off, resulting in defects lacking the five-membered rings. Moreover, unexpected and unique structural rearrangements, including the formation of embedded heptagons, were observed. Despite the coexistence of different reaction pathways that hamper selective synthesis of a uniform structure, our results provide novel insights into on-surface reactions en route to functional, non-benzenoid carbon nanomaterials.

en: On-surface activation of benzylic C–H bonds for the synthesis of pentagon-fused graphene nanoribbons

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).

ab-initio

display_name: ab-initio

cscs

display_name: cscs

graphene-nanoribbons

display_name: graphene-nanoribbons

on-surface-synthesis

display_name: on-surface-synthesis


en: Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as a material for CO2 capture of industrial plant emissions. In order to aid in the design and optimization of these materials for CO2 capture at 200 °C, we have used the combination of solid-state nuclear magnetic resonance (ssNMR) and density functional theory (DFT) to characterize the CO2 gas sorption products and determine the various sorption sites in the Mg-Al MMOs. Comparison of DFT cluster calculations with 13C chemical shift of the chemisorbed products indicates that mono and bi-dentate carbonate are formed at the Mg-O site with an adjacent Al substitution of an Mg atom, while bicarbonate is formed at Mg-OH sites without adjacent Al substitution. Quantitative 13C NMR shows an increase in the relative amount of strongly basic sites, where the monodentate carbonate product is formed, with increasing Al mole % in the MMO. This detailed understanding of the various basic Mg-O sites presents in the MMO material, and the formation of the carbonate, bidentate carbonate and bicarbonate chemisorbed species yields new insight into the mechanism of CO2 adsorption at 200 °C which can further aid in the design and capture capacity optimization of the materials.

en: Characterization of chemisorbed species and active adsorption sites in Mg-Al mixed metal oxides for high temperature CO2 capture

envi

en: Environment

carbon-capture

display_name: carbon-capture

epfl

display_name: epfl

marvel

display_name: marvel

nmr

display_name: nmr


en: The beta-glycine dataset is created with the purpose of validating the electron machine learning potential (eMLP) on crystalline beta glycine. It contains 25,676 configurations with normal mode perturbations for the nuclei and unit cell and electric field perturbations. Energies, forces and Wannier centers are computed using density functional theory (DFT) with the PBE functional and a Plane-Wave basis set in the ab-initio quantum chemistry code QuantumESPRESSO.

en: A dataset for beta-glycine with Wannier centers

beta-glycine

display_name: beta-glycine

density-functional-theory

display_name: density-functional-theory

machine-learning

display_name: machine-learning

wannier-centers

display_name: wannier-centers


en:
We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory calculations. We then use them to investigate the thermodynamic stability of Au nanoparticles of different sizes (1 to 6 nm), containing up to 6266 atoms, with respect to a solid-liquid phase change through molecular dynamics simulations. We predict nanoparticle melting temperatures in good agreement with respect to available experimental data. Furthermore, we characterize in detail the solid to liquid phase change mechanism employing an unsupervised learning scheme to categorize local atomic environments. We thus provide a rigorous and data-driven definition of liquid atomic arrangements in the inner and surface regions of a nanoparticle, and employ it to show that melting initiates at the outer layers.

The record contains all the MD simulation trajectories carried out using mapped machine learning force fields in LAMMPS, the machine learning force fields as LAMMPS pair potentials, and the ab initio training data used to construct such force fields.

en: Data-driven simulation and characterisation of gold nanoparticles melting

erc

display_name: erc

gold

display_name: gold

max

display_name: max

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation

nanoparticle

display_name: nanoparticle


en:
Material-specific calculations based on density functional theory play a major role in understanding and designing the properties of quantum matter. In the field of topological quantum computing there is an intense search for material systems that have the ability to realize Majorana zero modes. The ability to combine the accurate electronic structure, that is accessible from density functional theory, with superconductivity can help gaining material-specific insights and may contribute to the understanding and realization of Majorana zero modes in solid state systems. In this work we report on our implementation of the Bogoliubov-de Gennes method into the JuKKR code [https://jukkr.fz-juelich.de], an implementation of the all-electron, full-potential Korringa-Kohn-Rostoker Green function method, which allows a material-specific description of inhomogeneous superconductors and heterostructures on the basis of density functional theory. We describe the formalism and report on calculations for the s-wave superconductor Nb. We compare the properties of the superconducting state both in the bulk and for (110) thin films of different thickness. We comment on the importance of spin-orbit coupling, the effect of surface relaxations and the influence of a softening of phonon modes on the surface for the resulting superconducting gap.

This dataset contains the Fleur and KKR calculations that were done in this study using the AiiDA-Fleur and AiiDA-KKR plugins and a tutorial that introduces the practical use of AiiDA-KKR for BdG calculations.

en: Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb(110) surfaces

aiida-kkr

display_name: aiida-kkr

bogoliubov-de-gennes

display_name: bogoliubov-de-gennes

jukkr

display_name: jukkr

nb

display_name: nb

superconductivity

display_name: superconductivity

surface

display_name: surface


en: In this record we provide data to support our recent findings related to the fabrication of π-conjugated ladder-type polymers comprising nonbenzenoid moieties. On-surface synthesis provides a powerful approach toward the atomically precise fabrication of π-conjugated ladder polymers (CLPs). In the manuscript we report the surface-assisted synthesis of nonbenzenoid CLPs from cyclopenta-annulated anthracene monomers on Au(111) under ultrahigh vacuum conditions. Successive thermal annealing steps reveal the dehalogenative homocoupling to yield an intermediate 1D polymer and the subsequent cyclodehydrogenation to form the fully conjugated ladder polymer. Notably, neighbouring monomers may fuse in two different ways, resulting in six- and five-membered rings, respectively. The structure and electronic properties of the reaction products have been investigated via low-temperature scanning tunneling microscopy and spectroscopy, complemented by density-functional theory calculations. Our results provide perspectives for the on-surface synthesis of nonbenzenoid CLPs with the potential to be used for organic electronic devices.

en: On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenzenoid moieties

ab-initio

display_name: ab-initio

cscs

display_name: cscs

nonbenzenoid

display_name: nonbenzenoid

on-surface-synthesis

display_name: on-surface-synthesis

polymers

display_name: polymers

snsf

display_name: snsf


en:
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of the computational prediction of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential energy surface.
To test the limits of this approximation, we perform a systematic study of the role of finite-temperature and quantum nuclear fluctuations on 1H, 13C, and 15N chemical shieldings in molecular crystals -- considering the paradigmatic examples of the different polymorphs of benzene, glycine, and succinic acid.
We find the effect of quantum fluctuations to be comparable in size to the typical errors of predictions of chemical shieldings for static nuclei with respect to experimental measurements, and to improve the match between experiments and theoretical predictions, translating to more reliable assignment of the NMR spectra to the correct candidate structure.
Thanks to the use of integrated machine-learning models trained on both first-principles configurational energies and chemical shieldings, the accurate sampling of thermal and quantum fluctuations of the structures can be achieved at an affordable cost, setting a new standard for the calculations that underlie solid-state structural determination by NMR.

This archive contains the machine-learning potentials and shielding models, sample inputs, and scripts to reproduce the results discussed in the manuscript. It further contains the reference data and scripts to reconstruct the shielding models.

en: The importance of nuclear quantum effects for NMR crystallography

first-principles-gipaw-dft

display_name: first-principles-gipaw-dft

machine-learning

display_name: machine-learning

marvel

display_name: marvel

molecular-crystals

display_name: molecular-crystals

nmr-chemical-shielding

display_name: nmr-chemical-shielding

nuclear-quantum-effects

display_name: nuclear-quantum-effects


leerwohnungszahlen

name: Amt für Statistik und Daten, Analysen & Studien

de: Die Leerwohnungszählung erfasst das Verhältnis von Angebot und Nachfrage auf dem Wohnungsmarkt. Durchgeführt wird sie nach den Vorgaben des Bundesamts für Statistik (BFS). Erhoben werden die Wohnungsleerstände (inkl. Einfamilienhäuser) von den Gemeinden. Gemäss Definition gilt eine Wohnung als leer, wenn sie am Stichtag (1. Juni) unbewohnt und bezugsbereit ist sowie  entweder zur dauernden Miete oder zum Kauf angeboten wird. Die Gemeinden können zur Erhebung der Wohnungsleerstände auf unterschiedliche Methoden zurückgreifen und diese bei Bedarf anpassen. Sie können zum Beispiel Registerdaten oder Daten der Elektrizitätswerke nutzen und bei Immobilienverwaltungen anfragen. In der Regel nutzen sie eine Kombination unterschiedlicher Erhebungsmethoden. Die Leerwohnungsziffer  (auch Leerwohnungsquote genannt) weist den Anteil der leeren Wohnungen am gesamten Wohnungsbestand aus. Aufgrund der freien Methodenwahl und dem Einfluss von Neubauprojekten ist die Vergleichbarkeit der Leerstände und -ziffern auf Gemeindeebene eingeschränkt.

de: Leerstehende Wohnungen im Kanton Zürich

statistisches-amt-kanton-zuerich

de: Das Amt für Statistik und Daten umfasst das Kompetenzzentrum Daten des Kantons Zürich, organisiert, koordiniert und steuert die politische Teilhabe inkl. der Wahlen und Abstimmungen im Kanton und beobachtet die Entwicklung des Kantons mit statistischen Methoden. Wir versorgen Bevölkerung, Verwaltung, Politik, Gemeinden, Medien, Firmen und sonstige Organisationen mit qualitativ hochstehenden Daten, Information und Fakten zum Kanton Zürich. Inhaltlich arbeiten wir unabhängig und objektiv.

de: Amt für Statistik und Daten Kanton Zürich

political_level: canton

de: Kantonale Webseite zu den Leerwohnungszahlen

de: Vorbereiteter Code in R oder Python für jedes Dataset mit csv-Datei(en)

title_for_slug: leerwohnungszahlen

value: ZH-Kt Statistisches Amt - DCAT Harvester

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

de: Der Datensatz richtet sich an Personen, die selbst die Analysen durchführen wollen. Er enthält die Leerstandszahlen in der granularsten Form. Im Jahr 2026 wurde der Datensatz rückwirkend bis 2014 ergänzt mit der Anzahl Wohnungen gemäss Gebäude- und Wohnungsregister (GWR), jeweils Stand 30. Juni.  Nicht möglich ist dies für die Eigentumsverhältnisse (Miete beziehungsweise Eigentum), weil es im GWR keine Angaben dazu gibt. Aufgrund von Abweichungen bei der Wohnungsdefinition und den Registerständen kann es kleine Unterschiede geben zwischen den publizierten Leerwohnungsziffern und denen, die mit Hilfe dieses Datensatz berechnet werden. In Einzelfällen (vor allem bei den Neubauten) gibt es Widersprüche zwischen Wohnungsleerstand und -bestand. Diese sind Inkonsistenzen zwischen der Leerwohnungserhebung und dem Gebäude- und Wohnungsregister geschuldet. Zum Beispiel wenn Neubauten im Register noch nicht erfasst sind aber für die Leerwohnungszählung bereits berücksichtigt wurden.

de: Wohnungsleerstände nach Anzahl  Zimmer, Gebäudetyp, Eigentumsverhältnis und Alter der Wohnung (Alt vs. Neubau)

format: CSV

media_type: text/csv

de:
Der Datensatz enthält die Leerwohnungsziffer (ab 1984) und die Wohnungsleerstände (ab 1990) für den Kanton Zürich  sowie die Bezirke, Raumplanungsregionen und Gemeinden. Es sind die längstmöglichen Datenreihen des Amts für Statistik und Daten.
Allfällige Abweichungen zu den vom Bundesamt für Statistik (BFS) publizierten Leerwohnungsziffern bestehen wegen der unterschiedlichen Datengrundlage zur Berechnung des Wohnungsbestands. Das BFS nutzt dafür die Gebäude- und Wohnungsstatistik (GWS) und das Amt für Statistik und Daten das Gebäude- und Wohnungsregister (GWR).

leerwohnungen

display_name: leerwohnungen

leerwohnungsziffer

display_name: leerwohnungsziffer

mietwohnungen

display_name: mietwohnungen


name: Centre de compétences et de coordination OGD / Kompetenz- und Koordinationszentrum für OGD

fr: Ce jeu de données présente le nombre de décès dans le canton de Fribourg depuis 2000, par semaine, classe d'âge (0-64, 65+) et genre.Les données proviennent de l'Office fédéral de la statistique (OFS) et sont mises à jour chaque semaine, en incluant uniquement les décès survenus au moins 15 jours auparavant. Des modifications peuvent survenir à tout moment en raison de décès signalés ultérieurement.Pour plus d'informations sur la Statistique du mouvement naturel de la population (BEVNAT) : [https://www.bfs.admin.ch/bfs/fr/home/statistiques/population/enquetes/bevnat.assetdetail.35996254.html](https://www.bfs.admin.ch/bfs/fr/home/statistiques/population/enquetes/bevnat.assetdetail.35996254.html)

fr: age deces hebdomadaire genre

ssd

fr: Le Service de la statistique et de la donnée est le centre de compétence cantonal pour la statistique publique. Il collecte, analyse et diffuse des données statistiques sur la situation et l’évolution du canton, soutient les services de l’État dans la gestion des données et coordonne la diffusion des données administratives en libre accès.

en: The Statistics and Data Service is the cantonal competence center for public statistics. It collects, analyzes, and disseminates statistical data on the situation and development of the canton, supports state services in data management, and coordinates the dissemination of administrative data in open access.

de: Das Amt für Statistik und Daten ist das kantonale Kompetenzzentrum für die öffentliche Statistik. Es erhebt, analysiert und verbreitet statistische Daten über die Lage und die Entwicklung des Kantons, unterstützt die Dienststellen des Staats bei der Verwaltung ihrer Daten und koordiniert die Veröffentlichung der offenen Verwaltungsdaten.

it: Il Servizio Statistiche e Dati è il centro di competenza cantonale per la statistica pubblica. Raccoglie, analizza e diffonde dati statistici sulla situazione e l'evoluzione del cantone, supporta i servizi statali nella gestione dei dati e coordina la diffusione dei dati amministrativi ad accesso aperto.

de: Amt für Statistik und Daten Freiburg

en: Statistics and Data Service Fribourg

fr: Service de la statistique et de la donnée Fribourg

it: Servizio Statistiche e Dati Friburgo

de: ssd

value: DCAT Harvester Kt. FR

heal

de: Gesundheit

en: Health

fr: Santé

it: Salute

fr: Décès par semaine selon le genre, dès 2000 (csv)

fr: csv

fr: Décès par semaine selon le genre, dès 2000 (json)

fr: json

format: JSON

media_type: application/json

fr: Décès par semaine selon le genre, dès 2000 (jsonl)

fr: jsonl

fr: Décès par semaine selon le genre, dès 2000 (parquet)

fr: parquet

format: PARQUET

fr: Décès par semaine selon le genre, dès 2000 (rdfxml)

fr: rdfxml

format: RDF XML

media_type: application/rdf+xml

fr: Décès par semaine selon le genre, dès 2000 (jsonld)

fr: jsonld

format: JSON-LD

fr: Décès par semaine selon le genre, dès 2000 (turtle)

fr: turtle

format: RDF Turtle

media_type: text/turtle

fr: Décès par semaine selon le genre, dès 2000 (n3)

fr: Décès par semaine selon le genre, dès 2000 (xlsx)

fr: xlsx

format: XLS

age

display_name: age

deces

display_name: deces

genre

display_name: genre

hebdomadaire

display_name: hebdomadaire


de: Die LUSTAT-Bevölkerungsszenarien für den Kanton Luzern sind Modellberechnungen, welche die Entwicklung der ständigen Wohnbevölkerung auf kommunaler Ebene fortschreiben. Für die Szenarien wurden jeweils drei Varianten berechnet, welche sich in den zugrundeliegenden Hypothesen unterscheiden. Sie berücksichtigen Modellannahmen, welche auf demografischen und sozioökonomischen Trends der letzten Jahrzehnte beruhen. Das Berechnungsjahr der, bei den Berechnungen zugrundeliegenden, Kennziffern entspricht dem Jahr 2024. Als Anfangsbestand dient den Szenarien die ständige Wohnbevölkerung plus die Personen mit Schutzstatus S per 31.12.2023 .

it: Gli scenari demografici LUSTAT per il Cantone di Lucerna sono modelli di calcolo che estrapolano l'evoluzione della popolazione residente permanente a livello comunale. Per ogni scenario sono state calcolate tre varianti, che si differenziano per le ipotesi sottostanti. Prendono in considerazione le ipotesi del modello che si basano sulle tendenze demografiche e socioeconomiche degli ultimi decenni. L'anno di calcolo per le cifre chiave su cui si basano i calcoli corrisponde all'anno 2024. Gli scenari iniziano con la popolazione residente permanente al 31 dicembre 2023 e inoltre le persone con status di protezione S.

fr: Les scénarios de population LUSTAT pour le canton de Lucerne sont des modèles de calcul qui extrapolent l'évolution de la population résidente permanente au niveau communal. Trois variantes ont été calculées pour chaque scénario, qui diffèrent par les hypothèses sous-jacentes. Ils tiennent compte des hypothèses des modèles qui sont basées sur les tendances démographiques et socio-économiques des dernières décennies. L'année de calcul des chiffres clés sur lesquels se basent les calculs correspond à l'année 2024. Les scénarios partent de la population résidente permanente au 31 décembre 2023 et, en outre, aux personnes bénéficiant d'un statut de protection S.

en: The LUSTAT population scenarios for the canton of Lucerne are model calculations that extrapolate the development of the permanent resident population at the municipal level. Three variants were calculated for each scenario, which differ in the underlying hypotheses. They take into account model assumptions based on demographic and socioeconomic trends of recent decades. The year of calculation of the key figures on which the calculations are based on corresponds to the year 2024. The permanent resident population as of 31.12.2023 and additionally persons with protection status S is used as the initial stock for the scenarios.

it: Scenari per l'evoluzione demografica per comune di cantone di Lucerna

fr: Scénarios d’évolution démographique des communes du canton de lucerne

en: Scenarios for population development of the communes of Canton Lucerne

de: Szenarien zur Bevölkerungsentwicklung der Luzerner Gemeinden

de: bevolkerung bevolkerungsentwicklung bevolkerungsszenarien bevolkerungswachstum gemeinden wachstum

lustat

fr:
LUSTAT statistique Lucerne est le centre de compétences et de services pour la statistique publique du canton de Lucerne. Avec ses informations statistiques objectives, LUSTAT accompagne les processus de formation d'opinion et de prise de décision dans la politique, l'administration, la société et les affaires.
LUSTAT statistique Lucerne publie ici progressivement des jeux de données appropriées de la statistique cantonale sous forme de données OGD.

en:
LUSTAT Statistics Lucerne is the competence and service center for public statistics in the Canton of Lucerne. With its objective statistical information, LUSTAT accompanies opinion-forming and decision-making processes in politics, administration, society and business.
LUSTAT Statistics Lucerne is gradually publishing here suitable datasets from the cantonal statistics as OGD data.

de:
LUSTAT Statistik Luzern ist das Kompetenz- und Dienstleistungszentrum der öffentlichen Statistik im Kanton Luzern. Mit ihren objektiven statistischen Informationen begleitet LUSTAT Meinungsbildungs- und Entscheidungsprozesse in Politik, Verwaltung, Gesellschaft und Wirtschaft.
LUSTAT Statistik Luzern veröffentlicht hier schrittweise geeignete Datensammlungen der kantonalen Statistik als OGD-Daten.

it:
LUSTAT statistica Lucerna è il centro di competenza e servizi per la statistica pubblica nel cantone di Lucerna. Con le sue informazioni statistiche oggettive, LUSTAT accompagna i processi di formazione delle opinioni e decisionali in politica, amministrazione, società e affari.
LUSTAT statistica Lucerna sta gradualmente pubblicando qui oportuni set di dati della statistica cantonale come dati OGD.

de: LUSTAT Statistik Luzern

en: LUSTAT Statistics Lucerne

fr: LUSTAT statistique Lucerne

it: LUSTAT statistica Lucerna

de: LUSTAT (LU)

spatial: Kanton Luzern

value: I14Y DCAT LUSTAT

soci

fr: Population et société

de: Das mittlere Szenario (Referenzszenario) berücksichtigt Modellannahmen, welche die demografischen Entwicklungen der letzten Jahrzehnte fortschreiben. Es stellt dabei einen – aus gegenwärtiger Sicht – wahrscheinlichen Verlauf dar.

fr: Le scénario moyen (scénario de référence) tient compte des hypothèses du modèle qui extrapolent les évolutions démographiques des dernières décennies. Dans la perspective actuelle, il représente un cours probable.

en: The medium scenario (reference scenario) takes into account model assumptions that extrapolate the demographic developments of the last decades. It represents a probable course – from the current perspective.

it: Lo scenario medio (scenario di riferimento) tiene conto delle ipotesi del modello che estrapolano gli sviluppi demografici degli ultimi decenni. Dal punto di vista attuale, rappresenta un corso probabile.

de: Mittleres Szenario (Referenz) 2025 - 2055

fr: Scénario moyen (référence) 2025 - 2055

en: Medium scenario (reference) 2025 - 2055

it: Scenario medio (riferimento) 2025 - 2055

de: Beim hohen Szenario werden Hypothesen kombiniert, die das Bevölkerungs- und Wirtschaftswachstum begünstigen.

fr: Le scénario haut combine des hypothèses favorables à la croissance démographique et économique. La croissance démographique est donc estimée plus élevée que dans le scénario de référence.

en: The high scenario combines hypotheses that favor population and economic growth. Population growth is therefore estimated to be higher than in the reference scenario.

it: Lo scenario alto combina ipotesi che favoriscono la popolazione e la crescita economica. La crescita della popolazione è quindi stimata superiore a quella dello scenario di riferimento.

de: Hohes Szenario 2025 - 2055

fr: Scénario haut 2025 - 2055

en: High scenario 2025 - 2055

it: Scenario alto 2025 - 2055

de: Das tiefe Szenario basiert auf Hypothesen, welche das Bildungsniveau und das Wirtschaftswachstum weniger vorantreiben und somit das Bevölkerungswachstum im Vergleich zum Referenzszenario mindern.

fr: Le scénario bas repose sur des hypothèses qui orientent moins le niveau d'instruction et la croissance économique, réduisant ainsi la croissance démographique par rapport au scénario de référence.

en: The low scenario is based on hypotheses that drive educational attainment and economic growth less, thus reducing population growth compared to the reference scenario.

it: Lo scenario basso si basa su ipotesi che spingono meno il livello di istruzione e la crescita economica, riducendo così la crescita della popolazione rispetto allo scenario di riferimento.

de: Tiefes Szenario 2025 - 2055

fr: Scénario bas 2025 - 2055

en: Low scenario 2025 - 2055

it: Scenario basso 2025 - 2055

bevolkerung

display_name: bevolkerung

bevolkerungsentwicklung

display_name: bevolkerungsentwicklung

bevolkerungsszenarien

display_name: bevolkerungsszenarien

bevolkerungswachstum

display_name: bevolkerungswachstum

gemeinden

display_name: gemeinden

wachstum

display_name: wachstum


bildungsszenarien-kanton-luzern

en:
Projections for students in compulsory education and upper secondary education in the Canton of Lucerne. Projected enrollment figures for the next fifteen years in the cantonal education system, currently for 2025–2039.
The calculated student numbers are broken down by school level and type (e.g. elementary school), grade level (e.g. 1st grade), and nationality (Swiss and foreign nationals) of the students. The calculations are based on the LUSTAT population scenarios for 2025–2055 for the Canton of Lucerne (medium scenario) as well as various model assumptions developed in collaboration with experts from the department of education and culture (BKD) of the Canton of Lucerne.

it: Scenari per allievi della scuola dell'obbligo e del livello secondario II di cantone di Lucerna. Effettivi previsti nel corso dei prossimi quindici anni nell'intero sistema di formazione cantonale.

fr: Scénarios pour les élèves de l'école obligatoire et du secondaire II. Effectifs attendus durant les quince prochaines années dans le système de formation cantonal.

de:
Szenarien zu den Lernenden der obligatorischen Schule und der Sekundarstufe II im Kanton Luzern. Voraussichtliche Bestände in den nächsten 15 Jahren im kantonalen Bildungssystem, aktuell für 2025-2039.
Die berechneten Bestände liegen nach Schulstufe und -art (z.B. Primarschule), Schulbildungsjahr (z.B. 1. Klasse) und Heimat (Schweizer/innen, Ausländer/innen) der Lernenden vor. Basis der Berechnungen bilden die LUSTAT Bevölkerungsszenarien 2025-2055 für den Kanton Luzern (mittleres Szenario) sowie verschiedenen Modellannahmen, die in Zusammenarbeit mit Experten/-innen des Bildungs- und Kulturdepartements (BKD) des Kantons Luzern getroffen werden, vgl. Methodenbericht.

de: Bildungsszenarien Kanton Luzern

en: education educational-forecasts educational-scenarios forcasts scenarios students

de: bildung bildungsprognosen bildungsszenarien lernende prognosen szenarien

fr: education eleves previsions previsions-educatives scenarios scenarios-educatifs

it: educazione previsioni previsioni-educative scenari scenari-educativi studente

title_for_slug: bildungsszenarien-kanton-luzern

educ

de: Bildung, Kultur und Sport

en: Education, culture and sport

fr: Éducation, culture et sport

it: Istruzione, cultura e sport

de: Bildungsszenarien Kanton Luzern, 2025-2039

fr: Scénarios pour le système de formation du canton de Lucerne, 2025-2039

en: Education system scenarios of the Canton Lucerne, 2025-2039

it: Scenari  per il sistema di formazione di cantone di Lucerna, 2025-2039

identifier: lustat-szbd-lu

bildung

display_name: bildung

bildungsprognosen

display_name: bildungsprognosen

bildungsszenarien

display_name: bildungsszenarien

education

display_name: education

educational-forecasts

display_name: educational-forecasts

educational-scenarios

display_name: educational-scenarios

educazione

display_name: educazione

eleves

display_name: eleves

forcasts

display_name: forcasts

lernende

display_name: lernende

previsioni

display_name: previsioni

previsioni-educative

display_name: previsioni-educative

previsions

display_name: previsions

previsions-educatives

display_name: previsions-educatives

prognosen

display_name: prognosen

scenari

display_name: scenari

scenari-educativi

display_name: scenari-educativi

scenarios

display_name: scenarios

scenarios-educatifs

display_name: scenarios-educatifs

studente

display_name: studente

students

display_name: students

szenarien

display_name: szenarien


de: Kandidierende und Gewählte bei den Gemeinderatswahlen seit 2020 im Kanton Luzern

fr: Élections communales canton de Lucerne de 2020

it: Elezioni del consiglio comunale cantone di Lucerna dal 2020

de: Gemeinderatswahlen Kanton Luzern seit 2020

en: Municipal council elections Canton Lucerne since 2020

de: gemeinderatswahlen gewahlte kandidierende kommunale-wahlen politik wahlen

gove

de: Regierung und öffentlicher Sektor

en: Government and public sector

fr: Gouvernement et secteur public

it: Governo e settore pubblico

identifier: lustat-grwahlen-lu

gemeinderatswahlen

display_name: gemeinderatswahlen

gewahlte

display_name: gewahlte

kandidierende

display_name: kandidierende

kommunale-wahlen

display_name: kommunale-wahlen

politik

display_name: politik

wahlen

display_name: wahlen


de: Das Datenset beinhaltet die Budgetdaten der  Gemeindefinanzstatistik des Kantons Luzern seit 2020 gemäss dem HRM2-Standard. Es werden für jede Gemeinde die Funktionen, die Kontoarten und die entsprechenden Saldi ausgewiesen. Es ist der Gebietsstand des jeweiligen Jahres aufgeführt. Die Daten wurden direkt bei den Gemeinden erhoben und bilden einen Auszug aus deren Buchhaltungssystem ab. Statistische Korrekturen zwecks Gewährleistung der Konformität mit dem kantonalen Kontenrahmen wurden in Einzelfällen vorgenommen.

en: The dataset contains the budget data of the Municipal Finance Statistics of the Canton Lucerne since 2020 in accordance with the HRM2 standard. The table shows the cost centers or the cost units, the account types and the corresponding account balances for each municipality. The territorial status of the respective year is disclosed. The data was collected directly from the municipalities and represents an extract of their accounting system. Statistical corrections were made in exceptional cases to ensure conformity with the cantonal chart of accounts.

de: Gemeindefinanzstatistik Kanton Luzern: Budgets

en: Municipal Finance Statistics Canton Lucerne: annual budgets

it: Statistica finanziaria comunale cantone di Lucerna: bilanci annuali

fr: Statistique des finances communales canton de Lucerne: budgets annuels

de: artenkonto funktion gemeindebudgets gemeindefinanzen gemeinden offentliche-finanzen sachkonto statistische-grundlagen verwaltung volkswirtschaft

lustat

de:
LUSTAT Statistik Luzern ist das Kompetenz- und Dienstleistungszentrum der öffentlichen Statistik im Kanton Luzern. Mit ihren objektiven statistischen Informationen begleitet LUSTAT Meinungsbildungs- und Entscheidungsprozesse in Politik, Verwaltung, Gesellschaft und Wirtschaft.
LUSTAT Statistik Luzern veröffentlicht hier schrittweise geeignete Datensammlungen der kantonalen Statistik als OGD-Daten.

de: LUSTAT Statistik Luzern

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

artenkonto

display_name: artenkonto

funktion

display_name: funktion

gemeindebudgets

display_name: gemeindebudgets

gemeindefinanzen

display_name: gemeindefinanzen

gemeinden

display_name: gemeinden

offentliche-finanzen

display_name: offentliche-finanzen

sachkonto

display_name: sachkonto

statistische-grundlagen

display_name: statistische-grundlagen

verwaltung

display_name: verwaltung

volkswirtschaft

display_name: volkswirtschaft


bsa-atb-elektro-verteilkabine

de: Der Datensatz beinhaltet die Verteilkabinen der Betriebs- und Sicherheitsanlangen (BSA) . Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: BSA: ATB Elektro Verteilkabine

de: Das AGIS Service Center unterstützt als kantonale Koordinationsstelle die Bereitstellung von Geoinformationen und Metadaten der kantonalen Verwaltung. Die zuständigen kantonalen Fachstellen stellen die öffentlichen Geodaten des Kantons Aargau mittels der Infrastruktur des AGIS Service Center in der Informatik Aargau als Webservices und zum Download bereit.

de: AGIS Service Center Kanton Aargau

de: Abteilung Tiefbau

de: geocat.ch Permalink

fr: geocat.ch permalien

it: geocat.ch link permanente

en: geocat.ch permalink

title_for_slug: bsa-atb-elektro-verteilkabine

tran

de: Verkehr

en: Transport

fr: Transports

it: Trasporti

de: AGIS Direktdownload

format: WMS

value: Aargau-Kt - Geocat Harvester


bsa-atb-elektro-fundament

de: Der Datensatz beinhaltet die Fundamente von Objekten der Betriebs- und Sicherheitsanlangen (BSA) . Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: BSA: ATB Elektro Fundament

title_for_slug: bsa-atb-elektro-fundament


sew-atb-abwasser-kanal

de: Der Datensatz beinhaltet die in Betrieb stehenden oder unbekannten Abwasserleitungen der Kantonsstrassenentwässerung sowie die Transportleitungen bis zur ARA oder in den Vorfluter. Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: SEW: ATB Leitung

title_for_slug: sew-atb-abwasser-kanal

educ

de: Bildung, Kultur und Sport

ener

de: Energie

en: Energy

fr: Énergie

it: Energia

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente


sew-atb-abwasser-knoten

de: Der Datensatz beinhaltet die in Betrieb oder unbekannt Punktelemente mit Informationen zu Abwasserleitungen, die nicht Bauwerken oder Normschächten zugeordnet werden können. Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: SEW: ATB Netzknoten

title_for_slug: sew-atb-abwasser-knoten


sew-atb-abwasser-bauwerk-symbol

de: Der Datensatz beinhaltet die in Betrieb stehenden oder unbekannt Entwässerungsbauwerke, welche vom Standard Normschacht abweichen.

de: SEW: ATB Spezialschacht, -bauwerk Symbol

title_for_slug: sew-atb-abwasser-bauwerk-symbol


bsa-atb-elektro-schacht

de: Der Datensatz beinhaltet die Schächte der Betriebs- und Sicherheitsanlangen (BSA) . Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: BSA: ATB Elektro Schacht

de: Das AGIS Service Center unterstützt als kantonale Koordinationsstelle die Bereitstellung von Geoinformationen und Metadaten der kantonalen Verwaltung. Die zuständigen kantonalen Fachstellen stellen die öffentlichen Geodaten des Kantons Aargau mittels der Infrastruktur des AGIS Service Center in der Informatik Aargau als Webservices und zum Download bereit.

title_for_slug: bsa-atb-elektro-schacht


sew-atb-abwasser-knoten-ausser-betrieb

de: Der Datensatz beinhaltet die ausser Betrieb stehenden Punktelemente mit Informationen zu Abwasserleitungen, die nicht Bauwerken oder Normschächten zugeordnet werden können. Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: SEW: ATB Netzknoten ausser Betrieb

de: AGIS Service Center Kanton Aargau

de: Abteilung Tiefbau

de: geocat.ch Permalink

title_for_slug: sew-atb-abwasser-knoten-ausser-betrieb


sew-atb-abwasser-schacht

de: Der Datensatz beinhaltet die in Betrieb stehenden oder unbekannten Normschächte (inkl. Strassenabläufe) der Kantonsstrassenentwässerung sowie der Transportleitungen bis zur ARA oder in den Vorfluter. Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: SEW: ATB Schacht

title_for_slug: sew-atb-abwasser-schacht

de: AGIS Direktdownload


de: Der Datensatz beinhaltet die ausser Betrieb stehenden Entwässerungsbauwerke, welche vom Standard Normschacht abweichen.

de: SEW: ATB Spezialschacht, -bauwerk Symbol ausser Betrieb

educ

de: Bildung, Kultur und Sport

ener

de: Energie


de: Der Datensatz enthält archäologische Fundstellen als interpretierte Flächen, wobei unterschieden wird zwischen Stätten, die sicher grossflächig sind (A-Fundstellen: z.B. Bauten/Siedlungen, Gräber/Friedhöfe), und Einzelfund-Stellen, die auf grossflächige Fundstellen hinweisen können (B-Fundstellen: z.B. Steinbeil). Die interpretierte Darstellung von archäologischen Fundstellen basiert auf Ausgrabungen und auf aktenkundigen Fundmeldungen, die teilweise bis zu 200 Jahre alt sind, vereinzelt auch auf Flurnamen (z.B. Muracher); sehr alte Fundmeldungen lassen sich manchmal nur schwierig interpretieren und ungenau lokalisieren. Der erste Durchgang der kantonsweiten Erfassung ist Ende 2005 abgeschlossen worden; die Ausarbeitung und Nachführung wird laufend zu Ergänzungen und einzelnen Änderungen führen. Angaben über Datierung, Art, Umfang und Erhaltungsgrad einer Fundstelle können über die Fundstellennummer, die als Attribut auch im GIS-Datensatz enthalten ist, auf Anfrage erschlossen werden.

de: Archäologische Fundstellen

de: Kantonsarchäologie

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società


bsa-atb-elektro-leuchten

de: Der Datensatz beinhaltet die Leuchten der Betriebs- und Sicherheitsanlangen (BSA) . Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: BSA: ATB Elektro Leuchten

de: Das AGIS Service Center unterstützt als kantonale Koordinationsstelle die Bereitstellung von Geoinformationen und Metadaten der kantonalen Verwaltung. Die zuständigen kantonalen Fachstellen stellen die öffentlichen Geodaten des Kantons Aargau mittels der Infrastruktur des AGIS Service Center in der Informatik Aargau als Webservices und zum Download bereit.

title_for_slug: bsa-atb-elektro-leuchten

tran

de: Verkehr


werkleitungen-bsa-kantonsstrassen

de: Das Geoprodukt bildet in der Gesamtheit die komplette Infrastruktur Werkleitungen BSA der Kantonsstrassen ab.

de: Werkleitungen BSA Kantonsstrassen

de: AGIS Service Center Kanton Aargau

de: Abteilung Tiefbau

title_for_slug: werkleitungen-bsa-kantonsstrassen


bsa-atb-elektro-trasse

de: Der Datensatz beinhaltet das Trasse der Werkleitungen der Betriebs- und Sicherheitsanlangen (BSA) . Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: BSA: ATB Elektro Trasse

de: geocat.ch Permalink

title_for_slug: bsa-atb-elektro-trasse

de: AGIS Direktdownload


sew-atb-abwasser-schacht-ausser-betrieb

de: Der Datensatz beinhaltet die ausser Betrieb stehenden Normaschächte (inkl. Strassenabläufe) der Kantonsstrassenentwässerung sowie der Transportleitungen bis zur ARA oder in den Vorfluter. Der Umfang beschränkt sich auf die Elemente im Eigentum des Kantons Aargau.

de: SEW: ATB Schacht ausser Betrieb

title_for_slug: sew-atb-abwasser-schacht-ausser-betrieb

educ

de: Bildung, Kultur und Sport

ener

de: Energie

envi

de: Umwelt


seltene-und-wertvolle-baumarten-flachen

de: Der Datensatz enthält Projekte mit standortsgerechten, klimaangepassten, einheimischen Baumarten (SKEBA) sowie Wiederbewaldungsprojekte im Rahmen des Massnahmenpakets Waldschäden 2021-2028 (MPWB) sowie im Rahmen des Gewittersturms 2011 und von Burglind.

de: Projektflächen Wiederbewaldung (SKEBA, MPWB)

de: Abteilung Wald

title_for_slug: seltene-und-wertvolle-baumarten-flachen

agri

de: Landwirtschaft, Fischerei, Forstwirtschaft und Nahrungsmittel

en: Agriculture, fisheries, forestry and food

fr: Agriculture, pêche, sylviculture et alimentation

it: Agricoltura, pesca, silvicoltura e prodotti alimentari