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

fr: Ce jeu de données présente le nombre d'actes de poursuites enregistrés par les Offices des poursuites du canton de Fribourg, selon les étapes de la procédure, par district et par mois, depuis 1994.La poursuite (au sens de la Loi fédérale sur la poursuite pour dettes et la faillite, LP) est la procédure officielle par laquelle un créancier peut contraindre un débiteur à payer une dette.Réquisition de poursuite : Ouverture de la procédure. Lorsqu'un débiteur ne s'acquitte pas d'une dette, le créancier peut s'adresser à l'Office des poursuites du domicile du débiteur pour qu'un commandement de payer lui soit adressé.Réquisition de continuer la poursuite : Si la créance est justifiée et que le débiteur n’a toujours pas versé le montant qu’il doit après avoir reçu un commandement de payer, le créancier peut demander la continuation de la poursuite.Réquisition de vente (ou de réalisation) : Demande officielle adressée à l'Office des poursuites par le créancier pour que les biens saisis du débiteur soient vendus afin de rembourser la dette.Actes de défaut de biens (procès-verbaux valant acte de défaut de biens et actes de défaut de biens définitifs) : Pour les créances qui n'ont pas pu être couvertes dans la procédure de poursuite, l'Office des poursuites établit un acte de défaut de biens au créancier. La créance constatée qu'il contient est soumise à un délai de prescription de 20 ans.Pour plus d'informations :[https://www.fr.ch/etat-et-droit/poursuites-et-faillites/procedure-de-poursuite](https://www.fr.ch/etat-et-droit/poursuites-et-faillites/procedure-de-poursuite)[https://www.poursuite-faillite-offic.ch/informations/poursuite/](https://www.poursuite-faillite-offic.ch/informations/poursuite/)

fr: offices-des-poursuites poursuites district indicateurs-conjoncturels conjoncture-fribourgeoise

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

fr: Poursuites, par mois, dès 1994

value: DCAT Harvester Kt. FR

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

fr: Poursuites, par mois, dès 1994 (csv)

fr: csv

fr: Poursuites, par mois, dès 1994 (json)

fr: json

fr: Poursuites, par mois, dès 1994 (jsonl)

fr: jsonl

fr: Poursuites, par mois, dès 1994 (parquet)

fr: parquet

format: PARQUET

fr: Poursuites, par mois, dès 1994 (rdfxml)

fr: rdfxml

format: RDF XML

media_type: application/rdf+xml

fr: Poursuites, par mois, dès 1994 (jsonld)

fr: jsonld

format: JSON-LD

fr: Poursuites, par mois, dès 1994 (turtle)

fr: turtle

format: RDF Turtle

media_type: text/turtle

fr: Poursuites, par mois, dès 1994 (n3)

fr: Poursuites, par mois, dès 1994 (xlsx)

fr: xlsx

format: XLS

conjoncture-fribourgeoise

display_name: conjoncture-fribourgeoise

district

display_name: district

indicateurs-conjoncturels

display_name: indicateurs-conjoncturels

offices-des-poursuites

display_name: offices-des-poursuites

poursuites

display_name: poursuites


$oid: OBSOLETE

fr: Ce jeu de données présente le nombre d'ouvertures de faillites d'entités juridiques inscrites au Registre du commerce du canton de Fribourg, par mois, depuis 2019. Ces chiffres ne comprennent pas les dissolutions pour cause de carence dans l'organisation (Art. 731b CO), les successions répudiées et les autres faillites de personnes non-inscrites au Registre du commerce.Pour plus d'informations : [https://www.fr.ch/deef/src](https://www.fr.ch/deef/src)

fr: faillites registre-du-commerce indicateurs-conjoncturels conjoncture-fribourgeoise

ssd

approval_status: approved

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.

fr: Service de la statistique et de la donnée Fribourg

political_level: canton

state: active

type: organization

capacity: public

type: dataset

key: guid

key: uri

econ

fr: Économie et finances

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (csv)

format: CSV

media_type: text/csv

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (json)

format: JSON

media_type: application/json

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (jsonl)

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (parquet)

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (rdfxml)

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (jsonld)

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (turtle)

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (n3)

fr: Ouvertures de faillites inscrites au Registre du commerce, par mois, dès 2019 (xlsx)

faillites

display_name: faillites

registre-du-commerce

display_name: registre-du-commerce


fr: Ce jeu de données présente le nombre de nouvelles inscriptions d'entités juridiques au Registre du commerce du canton de Fribourg, par mois, depuis décembre 2018.Pour plus d'informations : [https://www.fr.ch/deef/src](https://www.fr.ch/deef/src)

fr: registre-du-commerce nouvelles-inscriptions indicateurs-conjoncturels conjoncture-fribourgeoise

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (csv)

fr: csv

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (json)

fr: json

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (jsonl)

fr: jsonl

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (parquet)

fr: parquet

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (rdfxml)

fr: rdfxml

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (jsonld)

fr: jsonld

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (turtle)

fr: turtle

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (n3)

fr: Nouvelles inscriptions au Registre du commerce, par mois, dès 2018 (xlsx)

nouvelles-inscriptions

display_name: nouvelles-inscriptions


fr: Ce jeu de données présente le nombre de pactes de réserve de propriété inscrits auprès des Offices des poursuites du canton de Fribourg et le montant total ainsi garanti (en milliers de francs), par district et par mois, depuis 1991.En droit suisse, un pacte de réserve de propriété est un accord par lequel un vendeur reste propriétaire d’un bien mobilier jusqu’au paiement complet du prix par l’acheteur. Un tel pacte n'est valable que s'il a été inscrit au domicile actuel de l'aquéreur, dans un registre public tenu par l'Office des poursuites (Art. 715 du Code civil).Pour plus d'informations : [https://www.fr.ch/etat-et-droit/justice/offices-des-poursuites](https://www.fr.ch/etat-et-droit/justice/offices-des-poursuites)

fr: pactes offices-des-poursuites district indicateurs-conjoncturels conjoncture-fribourgeoise

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.

fr: Service de la statistique et de la donnée Fribourg

econ

fr: Économie et finances

fr: Pactes de réserve de propriété, par mois, dès 1991 (csv)

fr: Pactes de réserve de propriété, par mois, dès 1991 (json)

fr: Pactes de réserve de propriété, par mois, dès 1991 (jsonl)

fr: Pactes de réserve de propriété, par mois, dès 1991 (parquet)

fr: Pactes de réserve de propriété, par mois, dès 1991 (rdfxml)

fr: Pactes de réserve de propriété, par mois, dès 1991 (jsonld)

fr: Pactes de réserve de propriété, par mois, dès 1991 (turtle)

fr: Pactes de réserve de propriété, par mois, dès 1991 (n3)

fr: Pactes de réserve de propriété, par mois, dès 1991 (xlsx)

fr: xlsx

pactes

display_name: pactes


de: Die Strassenbauprojekte werden auf den bestehenden Kantonstrassenachsen dargestellt. Weitere betroffen Objekte wie z.B. Kunstbauten werden als abstrahiertes lineares Element dargestellt. Die Projekte werden ab der Phase 33 "Bewilligungsverfahren, Auflageprojekt" publiziert. Neuanlagen von Kantonsstrassen, die auf einem rechtskräftigen Richtplanbeschluss beruhen, werden bereits ab Phase 31 „Vorprojekt“ publiziert Zusätzlich werden Informationen wie z.B. der geplante Baubeginn zur Verfügung gestellt.

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

tran

de: Verkehr

en: Transport

fr: Transports

it: Trasporti

de: AGIS Direktdownload

format: WMS

value: Aargau-Kt - Geocat Harvester


materialabbau

de: Der Datensatz beinhaltet die heutigen und ehemaligen Abbaustellen von Kies, Ton und Stein.

de: Abteilung für Umwelt

de: Materialabbau

title_for_slug: materialabbau


belastete-standorte-kbs

de: Der Kataster der belasteten Standorte beinhaltet Standorte, welche mit grosser Wahrscheinlichkeit mit Abfällen belastet sind. Dieser Datensatz löst seit dem 19.9.2019 den Datensatz afu_kbsbelstx ab.

de: Belastete Standorte (KBS)

title_for_slug: belastete-standorte-kbs


fricktaler-hohenweg

de: Der Fricktaler Höhenweg ist eine Wanderroute über markante Höhenzüge in der Jura-Landschaft Fricktal.

de: Informatik Aargau, AGIS Service Center

de: Fricktaler Höhenweg

title_for_slug: fricktaler-hohenweg

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

educ

de: Bildung, Kultur und Sport

en: Education, culture and sport

fr: Éducation, culture et sport

it: Istruzione, cultura e sport


quellfassungen

de: Der Datensatz beinhaltet die bekannten Quellfassungen im Aargau. Die Daten stammen aus dem WEBIS (Wasser- und Erdwärme-Bewirtschaftungsinformationssystem) der Abteilung für Umwelt.

de: Quellfassungen

title_for_slug: quellfassungen

econ

de: Wirtschaft und Finanzen


klima-normwert-raumliche-analysen

de: Räumliche Klima-Normwerte von Temperatur, Niederschlag und Sonnenscheindauer für die Normperioden 1991-2020 und 1961-1990; Strahlung und Bewölkung für den Referenzzeitraum 2004-2020 - monatlich und jährlich.

fr: Normes climatologiques spatiales de température, précipitations et durée d'ensoleillement pour les périodes standards 1991-2020 et 1961-1990; rayonnement et nébulosité pour la période de référence 2004-2020 - valeurs mensuelles et annuelles.

it: Norme climatiche spaziali di temperatura, precipitazioni e soleggiamento per i periodi standard 1991-2020 e 1961-1990; di irraggiamento e nuvolosità per il periodo di riferimento 2004-2020 - valori mensili e annuali.

en: Spatial climate normals of temperature, precipitation and sunshine duration for normal periods 1991-2020 and 1961-1990; radiation and clouds for average period 2004-2020 - monthly and yearly.

de: atmospharische-bedingungen meteorologisch-geografische-kennwerte meteorologie wetter klimatologie bgdi-bundesgeodaten-infrastruktur

fr: Le service météorologique et climatologique national. A partir de l'ensemble des stations de mesure, des radars météorologiques et des satellites MétéoSuisse élabore pronostics, alertes et analyse climatiques.

de: Der nationale Wetter- und Klimadienst. Messstationen, Wetterradars und Satelliten überwachen das Wetter. Aus den Messdaten erstellt MeteoSchweiz Prognosen, Warnungen und Klimaanalysen

en: The national weather and climate service. Meteorological stations, weather radars and satellites monitor the weather. Using the collected data, MeteoSwiss generates forecasts, warnings and climate analyses.

it: Il servizio nazionale di meteorologia e climatologia. Sulla base di dati di stazioni di rilevamento, radar meteorologici e satelliti MeteoSvizzera elabora previsioni del tempo, allerte e le analisi climatologiche.

de: Bundesamt für Meteorologie und Klimatologie MeteoSchweiz

en: Federal Office of Meteorology and Climatology MeteoSwiss

fr: Office fédéral de météorologie et de climatologie MétéoSuisse

it: Ufficio federale di meteorologia e climatologia MeteoSvizzera

political_level: confederation

en: Federal Office of Meterology and Climatology

spatial: Schweiz

de: Klima-Normwerte - Räumliche Analysen

fr: Normes climatologiques - Analyses spatiales

it: Norme climatiche - Analisi spaziali

en: Climate normals - Spatial analyses

title_for_slug: klima-normwert-raumliche-analysen

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

de: Gitterdaten Normwerte Niederschlag, Temperatur, Sonnenschein, Strahlung (STAC Browser)

format: HTML

media_type: text/html

de: Gitterdaten Normwerte Niederschlag, Temperatur, Sonnenschein, Strahlung (STAC API)

de: Open Data Landingpage

de: Informationen zu den Daten, ihrer Struktur, ihrem Format, ihren Metadaten und ihrer Anwendung.

fr: Informations sur les données, leur structure, leur format, leurs métadonnées et leur usage.

it: Informazioni sui dati, sulla loro struttura, sul loro formato, sui loro metadati e sul loro uso.

en: Information about the data, its structure, format, metadata and usage.

de: Open Data Dokumentation

de: Informationen zu Klima-Normwerte und Normperioden

value: MeteoSchweiz - Geocat Harvester


fahrgastzahlen-bvb

de: Die Daten umfassen die wöchentlichen Fahrgastzahlen der Basler Verkehrsbetriebe (BVB) von 2020 bis 2023. Ab 2024 werden monatliche Werte erfasst. Sie beruhen auf Messungen mit dem automatischen Fahrgastzählsystem und anschliessender Hochrechnung, und zwar für das gesamte Liniennetz der BVB. Tramlinien: 1, 2, 3, 6, 8, 14, 15, 16, 21; Buslinien: 30, 31, 32, 33, 34, 35, 36, 38, 42, 45, 46, 48, 50, Tramersatzverkehr.Nicht enthalten sind hingegen die Fahrgastzahlen der SBB, BLT oder ausländischer Transportunternehmen.Die Daten werden jeweils am 10. jeden Monats resp. am darauffolgenden Werktag aktualisiert.In Ausnahmefällen kann es aus technischen Gründen zu Verzögerungen im Prozess der Bereitstellung und Auswertung von Zähldaten kommen. Nachträglich verfügbare Messdaten werden in der hier vorliegenden Auswertung berücksichtigt, was in diesem Fall zu rückwirkenden Korrekturen führen kann.Änderungsprotokoll: 02.02.2024: Die Auswertungen auf Wochenbasis werden eingestellt und nur noch die Zeitreihe der Monatswerte werden fortgeführt.

de: tram bus haltestelle einsteiger fahrgaste passagier

kanton-basel-stadt

fr: Le canton de Bâle-Ville publie des ensembles de données ouvertes (Open Government Data) provenant des offices et services cantonaux. **Open Data Basel-Stadt** est responsable du soutien aux services administratifs qui publient des données.

en: The Canton of Basel-Stadt publishes open government datasets from cantonal offices and departments. **Open Data Basel-Stadt** is responsible for supporting the administrative units that publish data.

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

it: Il Cantone di Basilea-Città pubblica set di dati aperti (Open Government Data) provenienti dagli uffici e dai servizi cantonali. **Open Data Basel-Stadt** è responsabile del supporto agli uffici amministrativi che pubblicano i dati.

de: Kanton Basel-Stadt

en: Canton of Basel-City

fr: Canton de Bâle-Ville

it: Cantone di Basilea-Città

de: Basler Verkehrs-Betriebe

de: Fahrgastzahlen BVB

title_for_slug: fahrgastzahlen-bvb

value: BS Kanton Stadt - DCAT Harvester

tran

de: Verkehr

econ

fr: Économie et finances

de: Fahrgastzahlen BVB (csv)

de: csv

de: Fahrgastzahlen BVB (json)

de: json

de: Fahrgastzahlen BVB (jsonl)

de: jsonl

de: Fahrgastzahlen BVB (parquet)

de: parquet

de: Fahrgastzahlen BVB (rdfxml)

de: rdfxml

de: Fahrgastzahlen BVB (jsonld)

de: jsonld

de: Fahrgastzahlen BVB (turtle)

de: turtle

de: Fahrgastzahlen BVB (n3)

de: Fahrgastzahlen BVB (xls)

de: xls

bus

display_name: bus

einsteiger

display_name: einsteiger

fahrgaste

display_name: fahrgaste

haltestelle

display_name: haltestelle


de: Rohe und standardisierte Sterberaten des Kantons Basel-Stadt nach Geschlecht und Altersgruppen seit 2012. Die Sterberaten werden monatlich aktualisiert. Aufgrund von verzögerten Ereignis-Meldungen können sich die Werte der Vormonate (Anzahl Todesfälle, Sterbeziffer/-rate) nach einer Aktualisierung leicht ändern. Die standardisierte Sterberate bezieht sich auf die mittlere Bevölkerung des Monats Januar 2012 des Kantons Basel-Stadt. Durch die Standardisierung erhält man so in der Altersgruppe "Alle" eine altersstandardisierte Sterberate für das jeweilige Geschlecht.

de: alter altersstruktur bevolkerungsbestand demographie geschlecht todesfalle einwohnerzahl bevolkerungsstruktur tod verstorben sterberate

kanton-basel-stadt

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

de: Kanton Basel-Stadt

de: Statistisches Amt

soci

de: Bevölkerung und Gesellschaft

gove

de: Regierung und öffentlicher Sektor

en: Government and public sector

fr: Gouvernement et secteur public

it: Governo e settore pubblico

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (csv)

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (json)

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (jsonl)

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (parquet)

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (rdfxml)

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (jsonld)

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (turtle)

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (n3)

de: Monatliche Sterberaten nach Geschlecht und Altersgruppe (xls)

alter

display_name: alter

altersstruktur

display_name: altersstruktur

bevolkerungsbestand

display_name: bevolkerungsbestand

bevolkerungsstruktur

display_name: bevolkerungsstruktur

demographie

display_name: demographie

einwohnerzahl

display_name: einwohnerzahl

geschlecht

display_name: geschlecht

sterberate

display_name: sterberate

tod

display_name: tod

todesfalle

display_name: todesfalle


kartenvisualisierung-gtfs-flex

de:
Diese Datei enthält die geografischen Standorte für GTFS Flex. Sie ist speziell für die Darstellung auf interaktiven Karten optimiert.

**Wichtig: Dies ist ein Teildatensatz. Die vollständigen Daten befinden sich im GTFS Flex Datensatz:** https://data.opentransportdata.swiss/dataset/gtfsflex

en:
This file contains the geographic locations for GTFS Flex. It is specially optimised for display on interactive maps.

**Important: This is a partial record. The complete data can be found in the GTFS Flex record:** https://data.opentransportdata.swiss/dataset/gtfsflex

fr:
Ce fichier contient les emplacements géographiques pour GTFS Flex. Il est spécialement optimisé pour l’affichage sur des cartes interactives.

**Important: Ceci est un enregistrement partiel. Les données complètes se trouvent dans l’enregistrement GTFS Flex:** https://data.opentransportdata.swiss/dataset/gtfsflex

it:
Questo file contiene le posizioni geografiche per GTFS Flex. È appositamente ottimizzato per la rappresentazione su mappe interattive.

**Importante: Si tratta di un record parziale. I dati completi si trovano nel record GTFS Flex:** https://data.opentransportdata.swiss/dataset/gtfsflex

oevch

fr: Le Secrétariat des tâches du système d’information à la clientèle (SKI) publie pour le compte de l’OFT les données de l’ensemble des transports publics de Suisse.

en: Working on behalf of the Swiss Federal Office of Transport (FOT), the Customer Information System Tasks (SKI) business office publishes data on all public transport in Switzerland

de: Die Geschäftsstelle Systemaufgaben Kundeninformation (SKI) veröffentlicht im Auftrag des BAV die Daten des gesamten öffentlichen Verkehrs der Schweiz

it: Il servizio commerciale Attività di sistema Informazione alla clientela (SKI) pubblica, per conto dell’UFT, i dati di tutto il trasporto pubblico in Svizzera.

de: Geschäftsstelle Systemaufgaben Kundeninformation (SBB AG)

en: Business office of Customer Information System Tasks (SBB CFF FFS)

fr: Secrétariat des tâches du système d’information à la clientèle (CFF SA)

it: Servizio commerciale Attività di sistema Informazione alla clientela (FFS SA)

political_level: other

de: Cookbook (Documentation)

en: Cookbook (Documentation)

fr: Cookbook (Documentation)

it: Cookbook (Documentation)

spatial: Spatial

de: Kartenvisualisierung GTFS Flex

en: Map Visualization GTFS Flex

fr: Visualisation de carte GTFS Flex

it: Visualizzazione mappa GTFS Flex

title_for_slug: kartenvisualisierung-gtfs-flex

value: Opentransportdata - DCAT Harvester

tran

de: Verkehr


offentliche-parkfelder

name: Ville de Bienne - Service du génie civil et de la circulation

de: Dieser Geodatensatz enthält alle öffentlichen Auto-, Car- und Lastwagenparkplätze auf dem Gemeindegebiet der Stadt Biel. Die öffentlichen Parkplätze werden nach ihrer Farbe klassifiziert (blau, weiss und gelb). Bei den gelben Parkfeldern gibt es verschiedene Arten (Behindertenparkplätze, gelbe Felder mit 2 Diagonalen für den Güterumschlag, Car- und Ärzteparkplätze). Bei den Objekten ohne Farbzuweisung handelt es sich um Parkplätze, die am Boden nicht markiert, aber kostenpflichtig sind (z.B. auf einem Kiesbelag).

fr: Ce jeu de géodonnées contient l’ensemble des places de stationnement des voitures, cars et camions à usage public disponibles sur la voie publique à Bienne. Les places de stationnement publiques sont classées selon leur couleur (bleu, blanc et jaune). Les cases jaunes présentent certaines différences (pour personnes handicapées, les « cases de livraison » munies de 2 diagonales, les places pour les cars et celles pour les médecins). Les objets sans couleur correspondent aux places n’ayant aucun marquage au sol, mais qui sont soumises à tarification (p.ex. sur un revêtement de type gravier).

infrastruktur-mobilitaet-biel-bienne

fr: Bienne est la plus grande ville bilingue de Suisse et la métropole mondiale de l’horlogerie. Elle compte environ 56 000 habitantes et habitants. Grâce à son ouverture sur le monde et à sa situation centrale entre la Suisse alémanique et la Suisse romande, elle ne cesse de se développer de manière dynamique. Située au bord du lac de Bienne et au pied du Jura, elle jouit d’une qualité de vie remarquable.

de: Biel ist die grösste zweisprachige Stadt der Schweiz und Uhren-Weltmetropole. Sie zählt rund 56 000 Einwohnerinnen und Einwohner. Mit ihrer Weltoffenheit und dank ihrer zentralen Lage zwischen der deutschen und französischen Schweiz entwickelt sie sich stets dynamisch weiter. Am Bielersee und Jurasüdfuss gelegen bietet sie eine hohe Lebensqualität.

it: Bienne è la più grande città bilingue della Svizzera e la capitale mondiale dell’orologeria. Conta circa 56 000 abitanti. Grazie al suo cosmopolitismo e alla sua posizione centrale tra la Svizzera tedesca e quella francese, è in costante sviluppo dinamico. Situata sul lago di Bienne e ai piedi delle montagne del Giura, vanta un'elevata qualità di vita.

de: Infrastruktur und Mobilität Stadt Biel

fr: Infrastructures et mobilité Ville de Bienne

political_level: commune

de: Stadt Biel - Dienststelle Tiefbau / Verkehr

de: geocat.ch Permalink

fr: geocat.ch permalien

it: geocat.ch link permanente

en: geocat.ch permalink

spatial: Biel/Bienne

de: Öffentliche Parkfelder

fr: Stationnement public

title_for_slug: offentliche-parkfelder

tran

en: Transport

fr: Transports

it: Trasporti

fr: Visualiser les données (WebGIS)

fr: Carte utilisant la ressource

fr: Télécharger les données (Datastore)

format: GPKG

format: DXF

format: GeoJSON

value: Stadt Biel/Bienne Infrastruktur und Mobilitaet - geocat Harvester


de: Entwicklung der CO2-Emissionen aus Brenn- und Treibstoffen. Die CO2-Emissionen aus Brennstoffen sind witterungsbereinigt (die angewandte Witterungsbereinigung berücksichtigt die Aussentemperatur und die Sonneneinstrahlung).

fr: Évolution des émissions de CO2 des combustibles et des carburants. Les émissions de CO2 des combustibles sont corrigées des variations météorologiques (la correction météorologique appliquée prend en compte la température extérieure et le rayonnement solaire).

it: Evoluzione delle emissioni di CO2 provenienti dai combustibili e carburanti. Le emissioni di CO2 provenienti dai combustibili sono corrette in base alle condizioni meteorologiche (la correzione meteorologica considera la temperatura esterna e l'insolazione).

en: Evolution of CO2 emissions from thermal and motor fuels. The CO2 emissions from thermal fuels are corrected for weather conditions (the correction for weather conditions takes into account outside temperature and insolation).

bundesamt-fur-umwelt-bafu

de: Die Fachbehörde für die Umwelt. Es ist zuständig für die nachhaltige Nutzung der natürlichen Ressourcen sowie für den Schutz des Menschen vor Naturgefahren und den Schutz der Umwelt vor übermässigen Belastungen.

en: The federal environmental authority. It is responsible for ensuring that natural resources are used sustainably, that the public is protected against natural hazards, and that the environment is protected from unacceptable adverse impacts.

fr: L’autorité compétente pour les questions environnementales. Il est à ce titre chargé de gérer les ressources naturelles selon les principes du développement durable et de protéger l’homme contre les dangers naturels et l’environnement contre les pollutions.

it: Il servizio specializzato in materia ambientale, è competente per quanto riguarda l'utilizzazione sostenibile delle risorse naturali, la protezione delle persone dai pericoli naturali e dell'ambiente da un inquinamento eccessivo.

en: Federal Office for the Environment FOEN

de: Bundesamt für Umwelt BAFU

fr: Office fédéral de l'environnement OFEV

it: Ufficio federale dell'ambiente UFAM

de: CO2-Emissionen aus Brennstoffen (witterungsbereinigt) und Treibstoffen

en: CO2 emissions from thermal fuels (corrected for weather conditions) and motor fuels

fr: Emissions de CO2 des combustibles (corrigées des variations météorologiques) et des carburants

it: Emissioni di CO2 provenienti dai combustibili (corrette in base alle condizioni meteorologiche) e carburanti

value: LINDAS DCAT Harvester BAFU

envi

de: Umwelt

fr: Environnement

de: SPARQL Endpoint mit Vorauswahl des Graph

en: SPARQL Endpoint with graph preselection

fr: SPARQL Endpoint avec présélection du graphe

format: SPARQL

media_type: application/sparql-query


en: Evolution of shares in greenhouse gas emissions in the Transport sector from diesel, gasoline, kerosene (national aviation only, civil and military flights) and gas.

it: Evoluzione delle quote di emissioni di gas serra nel settore dei trasporti generate dai carburanti diesel, benzina, cherosene (solo trasporti aerei nazionali, voli civili e militari) e gas.

fr: Évolution des pourcentages d’émissions de gaz à effet de serre générées par le diesel, l’essence, le pétrole pour avions (transport aérien national uniquement, vols civils et militaires) et le gaz dans le secteur des transports.

de: Entwicklung der Anteile der Treibhausgasemissionen im Sektor Verkehr aus den Treibstoffen Diesel, Benzin, Flugpetrol (nur nationaler Flugverkehr, zivile und militärische Flüge) und Gas.

de: Anteile der Treibhausgasemissionen aus Treibstoffen im Sektor Verkehr

en: Shares of greenhouse gas emissions from motor fuels in the Transport sector

fr: Pourcentage des émissions de gaz à effet de serre provenant des carburants dans le secteur des transports

it: Quote di emissioni di gas serra dei carburanti nel settore dei trasporti

en: Environment

it: Ambiente


baumkataster

de:
Im Baumkataster werden alle städtischen Bäume im Strassenraum erfasst, welche von Grün Stadt Zürich verwaltet oder gepflegt werden. Ergänzt wird das Baumkataster durch das Obstbauminventar sowie Bäume ausgewählter öffentlicher Grünanlagen und private Bäume.

**Zweck**: Das Baumkataster dient der Verwaltung der Bäume im öffentlichen Raum. Es ist Hilfsmittel für die Pflege dieser Bäume und für den Ersatz "alter" Bäume. Zudem ist es eine wichtige Informationsgrundlage für Planende, Projektierende die sich über die bestehenden Baumstandorte orientieren wollen. Interessierte sollen jederzeit aktuell und präzise über Baumarten und Baumstandorte informieren können.

de: baum geodaten geoportal obstbaum polygondaten punktdaten stassenbaum stzh vektordaten

stadt-zurich

fr: Vous trouverez ici les données de la ville de Zürich. En parallèle, Open Data Zürich a son propre portail Open Data où vous pouvez trouver également des manuels et des documents sur le traitement des données. À de rares exceptions près, toutes les données publiées par Open Data Zürich sont sous une licence «Creative Commons Zero».

de: Open Data Zürich stellt hier offene Daten aus der Stadt Zürich zur freien Nutzung bereit. Die Stadt Zürich verfügt parallel über ein eigenes Open Data Portal, auf dem Sie auch Anleitungen und Dokumentationen zum Umgang mit Datensätzen finden. Mit wenigen Ausnahmen sind alle Datensätze der Stadt Zürich mit «Creative Commons Zero» lizenziert.

en: Here you find all publicly available data published by Open Data Zürich. In addition, the city of Zurich runs its own Open Data Portal, where you find manuals and documentation about the handling of datasets. With only a few exceptions, all datasets from Open Data Zürich are licensed under «Creative Commons Zero».

it:
Open Data Zürich propone qui dati pubblici della città di Zurigo, pronti alla libera utilizzazione.
La città di Zurigo dispone parallelamente di un proprio portale Open Data, sul quale sono disponibili anche istruzioni e documentazioni per contestualizzare i datasets.
A parte poche eccezioni tutte le datasets della città di Zurigo hanno una licenza «Creative Commons Zero».

de: Stadt Zürich

en: City of Zurich

fr: Ville de Zurich

it: Cità di Zurigo

name: Region Nord, Grün Stadt Zürich, Tiefbau- und Entsorgungsdepartement

de: Baumkataster

title_for_slug: baumkataster

value: ZH - DCAT Harvester

regi

de: Regionen und Städte

en: Regions and cities

fr: Régions et villes

it: Regioni e città

de: Baumkataster.json (GeoJSON-Services)

format: SHP

de: Web Feature Service

format: WFS

de: Web Map Service

de: Web Map Tile Service

format: WMTS

baum

display_name: baum

geodaten

display_name: geodaten

geoportal

display_name: geoportal

obstbaum

display_name: obstbaum

polygondaten

display_name: polygondaten

punktdaten

display_name: punktdaten

stassenbaum

display_name: stassenbaum

stzh

display_name: stzh

vektordaten

display_name: vektordaten


abstimmungsgerate-taz

de:
Die vom städtischen Tiefbauamt entwickelten Abstimmungsgeräte werden für Befragungen eingesetzt. Ziel ist dabei, ein Stimmungsbild zu einer bestimmten Fragestellung einzuholen. Mit jedem Gerät kann genau eine Frage gestellt werden, die bis zu vier unterschiedliche Antwortmöglichkeiten anbietet. Jedes Drücken einer Taste wird vom Gerät registriert und in 10-Minuten-Intervallen aggregiert. Diese Daten werden drahtlos alle zehn Minuten in eine Datenbank übertragen. Die Rohdaten werden zunächst auf fixe Stundenintervalle aggregiert und anschliessend bereinigt und analysiert. Derzeit werden die Abstimmungsgeräte vor allem für die Befragung der Zufriedenheit mit Piazza Pop-up eingesetzt. Der Datensatz enthält die Standorte und die zugehören aggregierten Endresultate jeder Befragung, vor und nach der Bereinigung.

**Zweck**: Bedürfnisermittlung, Controlling, Wirkungsmessung, allgemeine Planungsgrundlage

de: abstimmungen abstimmungsgerat bedurfnisse bevolkerung einzeldaten geodaten geoportal lora nutzung punktdaten sachdaten stimmungsbilder stzh tabelle zufriedenheit

name: Grundlagen + Strategien, Tiefbauamt, Tiefbau- und Entsorgungsdepartement

de: Abstimmungsgeräte TAZ

title_for_slug: abstimmungsgerate-taz

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

gove

de: Regierung und öffentlicher Sektor

en: Government and public sector

fr: Gouvernement et secteur public

it: Governo e settore pubblico

tran

de: Verkehr

abstimmungen

display_name: abstimmungen

abstimmungsgerat

display_name: abstimmungsgerat

bedurfnisse

display_name: bedurfnisse

bevolkerung

display_name: bevolkerung

einzeldaten

display_name: einzeldaten

lora

display_name: lora

nutzung

display_name: nutzung


de:
Diverse Dienstabteilungen der Stadtverwaltung Zürich setzen Videokameras zur Überwachung spezifischer Areale ein. In diesem Datensatz werden die bekannten Adressen dieser Kameras an allgemein zugänglichen Orten der Stadt Zürich veröffentlicht.

**Zweck**: Gemäss der Datenschutzverordnung sind öffentliche Organe bei der Videoüberwachung zu Transparenz verpflichtet.

de: auflistung-von-videokameras einzeldaten geodaten geoportal kamerastandorte punktdaten sachdaten stzh tabelle videouberwachung

name: Smart City Zürich, Stadtentwicklung, Präsidialdepartement

de: Aktuelle Auflistung von Videokameras der Stadtverwaltung Zürich

auflistung-von-videokameras

display_name: auflistung-von-videokameras

kamerastandorte

display_name: kamerastandorte

sachdaten

display_name: sachdaten

tabelle

display_name: tabelle

videouberwachung

display_name: videouberwachung


de: Der Gebührenkatalog enthält die aktuellen Gebühren und Verweise auf die gültigen Gebührenordnungen im Kanton Basel-Stadt. Mit der Veröffentlichung dieser Informationen entspricht die kantonale Verwaltung ihrer Informationspflicht gemäss dem für Basel-Stadt verabschiedeten «Öffentlichkeitsprinzip», basierend auf dem Ratschlag des RR vom 07.09.2011. Die Veröffentlichung des aktuellen Gebührenkatalog auf dem kantonalen Datenportal [https://data.bs.ch](https://data.bs.ch) als «Open Government Data» (OGD) ergänzt die bisherige Veröffentlichung der Gebühren als Excel Datei auf der Webseite [des Kanton Basel-Stadt](https://www.bs.ch/publikationen/fd/gebuehrendatenbank1.html). Das kantonale Datenportal führt stets die aktuellen und gültigen Datensätze. Ergänzungen durch die Dienststellen werden ebenfalls automatisch nach einem Tag angezeigt. Das kantonale Datenportal ist als Informationsquelle und für Auswertungen die neue «Heimat» des Gebührenkatalogs.Um die Daten lesbarer zu gestalten, wurden bisher als «Gebührenblöcke» oder «Sammelgebühren» veröffentlichte Gebühren von den zuständigen Dienststellen weiter aufgelöst. Die Daten werden neu granular und damit lesbarer dargestellt. Auch die Informationen zu Gebühren aus anderen Kantonen (Benchmarks) wurden weiter ergänzt, damit die dargestellten Informationen vergleichbar und transparent sind.Warum machen wir das?Ein Legislaturziel ist es, einen «niederschwelligen Service public» anzubieten. Die Veröffentlichung des Gebührenkatalogs setzt den Ratschlag des RR vom 07.09.2011 um. Die Veröffentlichung von Informationen ermöglicht es Aussenstehenden, die Bedeutung und den Wert der Institutionen und Behörden besser einzuschätzen. Sämtliche angezeigte Daten sind öffentlich. Siewerden hiermit allen Interessierten zugänglich gemacht und verletzen keine Persönlichkeitsrechte, sind nicht sicherheitskritisch und unterliegen keinen Drittrechten (wie Copyrights).Bitte geben Sie uns Rückmeldung!Gerne nehmen wir Ihr geschätztes Feedback und Anregungen entgegen, wie wir die Beschreibung und Auswertung aktueller Gebühren sinnvoll erweitern und anreichern könnten, um diese «auswertbarer» zu machen. Entsprechende Vorschläge werden auf Umsetzbarkeit geprüft. Über Ihre Rückmeldungen möchten wir verstehen, wer unsere Daten nutzt und wofür, damit wir die Qualität und Quantität der angebotenen Informationen weiter verbessern können.

de: egovernment kosten preise dienstleistungen produkte kantonale-aufgaben

kanton-basel-stadt

fr: Le canton de Bâle-Ville publie des ensembles de données ouvertes (Open Government Data) provenant des offices et services cantonaux. **Open Data Basel-Stadt** est responsable du soutien aux services administratifs qui publient des données.

en: The Canton of Basel-Stadt publishes open government datasets from cantonal offices and departments. **Open Data Basel-Stadt** is responsible for supporting the administrative units that publish data.

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

it: Il Cantone di Basilea-Città pubblica set di dati aperti (Open Government Data) provenienti dagli uffici e dai servizi cantonali. **Open Data Basel-Stadt** è responsabile del supporto agli uffici amministrativi che pubblicano i dati.

de: Kanton Basel-Stadt

en: Canton of Basel-City

fr: Canton de Bâle-Ville

it: Cantone di Basilea-Città

de: IT BS

de: Kantonales Leistungsverzeichnis: Gebühren (csv)

de: csv

de: Kantonales Leistungsverzeichnis: Gebühren (json)

de: json

de: Kantonales Leistungsverzeichnis: Gebühren (jsonl)

de: jsonl

de: Kantonales Leistungsverzeichnis: Gebühren (parquet)

de: parquet

de: Kantonales Leistungsverzeichnis: Gebühren (rdfxml)

de: rdfxml

de: Kantonales Leistungsverzeichnis: Gebühren (jsonld)

de: jsonld

de: Kantonales Leistungsverzeichnis: Gebühren (turtle)

de: turtle

de: Kantonales Leistungsverzeichnis: Gebühren (n3)

de: Kantonales Leistungsverzeichnis: Gebühren (xls)

de: xls

dienstleistungen

display_name: dienstleistungen

egovernment

display_name: egovernment

kantonale-aufgaben

display_name: kantonale-aufgaben

kosten

display_name: kosten

preise

display_name: preise

produkte

display_name: produkte


en: In this work, we present a comprehensive dataset designed to facilitate the prediction of metal fatigue life using deep learning techniques. The dataset includes detailed experimental data from 40 different metallic materials, comprising a total of 1195 data points under 48 distinct loading paths. Each data point is stored in a CSV file, capturing the loading path as a time-series with axial and tangential stress or strain values.The primary purpose of this dataset is to support the development and validation of deep learning models aimed at accurately predicting the fatigue life of metals under various loading conditions. This dataset includes stress-controlled and strain-controlled data, ensuring a broad representation of experimental scenarios. Additionally, an Excel file accompanies the dataset, providing detailed mechanical properties of each material, such as elastic modulus, tensile strength, yield strength, and Poisson's ratio, along with references to the original experimental sources.This dataset is intended for researchers in materials science and mechanical engineering, offering a robust foundation for training and testing deep learning algorithms in fatigue analysis. By making this dataset publicly available, we aim to foster collaboration and further advancements in the field of metal fatigue prediction. Researchers are encouraged to utilize and contribute to the dataset, thereby enhancing its scope and applicability.

materialscloud

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

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

en: Materials Cloud

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

en: A deep learning dataset for metal multiaxial fatigue life prediction

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

deep-learning

display_name: deep-learning

fatigue-life-prediction

display_name: fatigue-life-prediction

metal-fatigue

display_name: metal-fatigue

multiaxial-fatigue

display_name: multiaxial-fatigue


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

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

first-principles

display_name: first-principles

hydrated-electron

display_name: hydrated-electron

liquid-water

display_name: liquid-water

molecular-dynamics

display_name: molecular-dynamics

wet-electron

display_name: wet-electron


en:
Fast-charging batteries typically employ electrodes capable of accommodating lithium continuously via solid-solution transformation because they have few kinetic barriers apart from Li+ diffusion. One exception is lithium titanate, an anode that exhibits extraordinary rate capability seemingly inconsistent with its two-phase reaction and slow diffusion within the two phases. Through real-time tracking of Li+ migration using operando electron energy-loss spectroscopy (EELS) along with simulation of the EELS spectra, we observe that the kinetic pathway that enables facile ionic transport in lithium titanate consists of distorted Li polyhedra in metastable intermediate states. Thus, fast-charging electrodes may not be controlled solely by the intrinsic ionic diffusivity of macroscopic phases, but also by the transport via kinetically accessible low-energy landscapes.

In order to understand the origin of various EELS spectra features, we simulate EELS spectra using the Vienna Ab initio Simulation (VASP) package. For a specific Li in a given configuration, this is done by calculating the DOS and integrated DOS considering a Li core-hole on the position of the specific Li and calculating the EELS based on the DOS. We also calculated the minimum energy paths (MEP) and migration energy of Li in various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier. The calculation was performed using the nudged elastic band (NEB) method in VASP. Analysis of the VASP outputs was done using scripts from Transition State Tools for VASP (VTST, https://theory.cm.utexas.edu/vtsttools/index.html). We present here the relevant input and output files from the VASP calculations, the python code used to generate EELS spectra from VASP outputs, and the outputs of the VTST scripts that were used to generate MEP plots.

en: Kinetic Pathways of Ionic Transport in Fast Charging Lithium Titanate

ionic-transport

display_name: ionic-transport

nudged-elastic-band

display_name: nudged-elastic-band

vasp

display_name: vasp


en: We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The derivative of the inverse square root of the orbital overlap matrix is obtained as a closed-form solution of the associated Lyapunov (Sylvester) equation. The expression for the resulting contribution to the forces is presented in the framework of ultrasoft pseudopotentials and the projector-augmented-wave method, and using a plane wave basis set. We have benchmarked the present implementation with respect to finite differences of total energies for the case of NiO, finding excellent agreement. Owing to the accuracy of Hubbard-corrected density-functional theory calculations - provided the Hubbard parameters are computed for the manifold under consideration - the present work paves the way for systematic studies of solid-state and molecular transition-metal and rare-earth compounds.

en: Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds

cscs

display_name: cscs

density-functional-theory

display_name: density-functional-theory

dftu

display_name: dftu

dftuv

display_name: dftuv

hubbard-corrections

display_name: hubbard-corrections

hubbard-forces

display_name: hubbard-forces

hubbard-manifold

display_name: hubbard-manifold

hubbard-parameters

display_name: hubbard-parameters

lowdin-orthogonalization-method

display_name: lowdin-orthogonalization-method

lyapunov-equation

display_name: lyapunov-equation

marvel

display_name: marvel

orbital-overlap-matrix

display_name: orbital-overlap-matrix

pulay-forces

display_name: pulay-forces

self-interaction-corrections

display_name: self-interaction-corrections

sylvester-equation

display_name: sylvester-equation


en: Metal-Organic Frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic-organic crystalline materials offer an ideal platform to incorporate light-harvesting and catalytic centers and thus, exhibit a great potential to be exploited in solar-driven photocatalytic processes such as H2 production and CO2 reduction. To be photocatalytically active, UV-visible optical absorption and appropriate band alignment with respect to the target redox potential is required. Despite fulfilling these criteria, the photocatalytic performance of MOFs is still limited by their ability to produce long-lived electron-hole pairs and long-range charge transport. In this work, we present a computational strategy to address these two descriptors in MOF structures and translate them into charge transfer numbers and effective mass values. We apply our approach to 15 MOF structures from the literature that encompass the main strategies used in the design of efficient photocatalysts including different metals, ligands, and topologies. Our results capture the main characteristics previously reported for these MOFs and enable us to identify promising candidates. In the quest of novel photocatalytic systems, high-throughput screening based on charge separation and charge mobility features is envisioned to be applied in large databases of both experimentally and in silico generated MOFs.

en: Charge separation and charge carrier mobility in photocatalytic metal-organic frameworks

envi

en: Environment

charge-transfer

display_name: charge-transfer

epfl

display_name: epfl

erc

display_name: erc

mof

display_name: mof

photocatalysis

display_name: photocatalysis

snsf

display_name: snsf


en: The leucine-lysine amphiphilic peptide LKα14 has been used to study fundamental driving forces in processes such as peptide-surface binding and biomineralization. Here, we employ molecular dynamics (MD) simulations in tandem with replica exchange metadynamics to probe the binding mechanism and thermodynamics of LKα14 on silica. We also investigate the effect that the nature of the silica surface – crystalline vs. amorphous, has on the binding properties and peptide-surface conformations. We find that water adsorbs differently on both surfaces; it forms a denser interfacial layer on the crystalline surface, compared to the amorphous surface. This causes the peptide to bind more strongly on the amorphous surface than the crystalline surface. Cluster analysis shows that the peptide adopts a helical conformation at both surfaces, with a greater distribution of states on the crystalline surface. Peptide binding is primarily through lysine interactions, in line with prior experimental results.

en: Amphiphilic Peptide Binding on Crystalline vs. Amorphous Silica from Molecular Dynamics Simulations

enhanced-sampling

display_name: enhanced-sampling

molecular-dynamics-simulations

display_name: molecular-dynamics-simulations

peptide-surface-interactions

display_name: peptide-surface-interactions


en: In this work, we investigate the transverse magnetoresistance of materials by combining the Fermi surfaces calculated from first principles with the Boltzmann transport theory approach relying on the semiclassical model and the relaxation time approximation. We first consider a series of simple model Fermi surfaces to provide a didactic introduction into the charge-carrier compensation and open-orbit mechanisms leading to nonsaturating magnetoresistance. We then address in detail magnetotransport in three representative materials: (i) copper,  (ii) bismuth,  and (iii) tungsten diphosphide. Furthermore, the calculations allow for a full interpretation of the observed features in terms of the Fermi surface topology. Our study thus establishes guidelines to clarifying the physical mechanisms underlying the magnetotransport properties in a broad range of materials.

en: Magnetoresistance from Fermi surface topology

boltzmann-transport-theory

display_name: boltzmann-transport-theory

fermi-surface

display_name: fermi-surface

first-principles

display_name: first-principles

magnetoresistance

display_name: magnetoresistance

wanniertools

display_name: wanniertools


en:
We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent−organic frameworks (COFs) reported in the literature, to characterize their CO2 adsorption properties using the following steps:
(1) optimization of the crystal structure (atomic positions and unit cell) using density functional theory,
(2) fitting atomic point charges based on the electron density,
(3) characterizing the pore geometry of the structures before and after optimization,
(4) computing carbon dioxide and nitrogen isotherms using grand canonical Monte Carlo simulations with an empirical interaction potential, and finally,
(5) assessing the CO2 parasitic energy via process modeling.

The full workflow has been encoded in the Automated Interactive Infrastructure and Database for Computational Science (AiiDA). Both the workflow and the automatically generated provenance graph of our calculations are made available on the Materials Cloud, allowing peers to inspect every input parameter and result along the workflow, download structures and files at intermediate stages, and start their research right from where this work has left off. In particular, our set of CURATED (Clean, Uniform, and Refined with Automatic Tracking from Experimental Database) COFs, having optimized geometry and high-quality DFT-derived point charges, are available for further investigations of gas adsorption properties. We plan to update the database as new COFs are being reported.

*** UPDATE December 2019 ***
 - Database extended to  include 417 COFs (from papers published until September 1st 2019)
- Migration to AiiDA-v1.0.0
- Using the publicly available plugin aiida-lsmo

*** UPDATE February 2020 ***
 - Database extended to  include 505 COFs (from papers published until February 1st 2020)
 - Including AiiDA Groups for quick interactive visualization

*** UPDATE June 2020 ***
 - Database extended to include 574 COFs (from papers published until June 1st 2020)

*** UPDATE September 2020 ***
 - Include other applications than CCS, considering the same set of 574 COFs

*** UPDATE October 2020 ***
 - Database extended to include 626 COFs (from papers published until October 1st 2020)

*** UPDATE February 2021 ***
 - Database extended to include 632 COFs (from papers published until February 1st 2021). We added a total of 61 new structures but we discarded 55: see CURATED-COFs GitHub for more details.

*** UPDATE June 2021 ***
 - Database extended to include 648 valid COFs (from papers published until June 1st 2021) plus 80 discarded: see CURATED-COFs GitHub for more details.

*** UPDATE July 2022 ***
 - Database extended to include 871 valid COFs (from papers published until July 1st 2022) plus 110 discarded: see CURATED-COFs GitHub for more details.

en: Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks

aiida

display_name: aiida

covalent-organic-framework

display_name: covalent-organic-framework

marvelosp

display_name: marvelosp

reproducibility

display_name: reproducibility

workflows

display_name: workflows


rare-earth-magnetic-nitride-perovskites

en: We propose perovskite nitrides with magnetic rare-earth metals as novel materials with a range of technological applications. These materials appear to be thermodynamically stable and, in spite of possessing different crystal structures and different atomic environments, they retain the magnetic moment of the corresponding elemental rare-earth metal. We find both magnetic metals and semiconductors, with a wide range of magnetic moments and some systems posses record-high magnetic anisotropy energies. Further tuning of the electronic and magnetic properties can also be expected by doping with other rare-earths or by creating solid solutions. The synthesis of these exotic materials with unusual compositions would extend not only the accepted stability domain of perovskites but also open the way for a series of applications enabled by their rich physics.

materialscloud

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

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

en: Materials Cloud

en: Rare-earth magnetic nitride perovskites

title_for_slug: rare-earth-magnetic-nitride-perovskites

magnetic-anisotropy-energy

display_name: magnetic-anisotropy-energy

nitride-perovskites

display_name: nitride-perovskites

rare-earth-metals

display_name: rare-earth-metals


en: Covalent organic frameworks (COFs) are a class of advanced nanoporous polymeric materials which combine the crystallinity of metal–organic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). Like other advanced porous materials, COFs can potentially be designed to meet the needs of a variety of applications, from energy, to security, to human health. In this work, we construct in silico a database of hypothetical three-dimensional, crystalline COFs. In constructing this library we generate novel COFs using only established synthetic routes, previously utilized tetrahedral building units, and commercially available bridging "linker" molecules. This ensures that there are no known chemical barriers to synthesizing all materials in our database. We relaxed all materials in our database through semiempirical electronic structure calculations. In addition, for those structures that allow interpenetration, we designed interpenetrated versions of the basic structure. Then, we characterized the porosity of each of these structures. The final set of 4147 structures (based on 620 unique noninterpenetrated structures) and their computed properties are publicly available and can be screened to identify promising materials for a wide variety of applications. Here, we assess the suitability of our COFs for vehicular methane storage by performing molecular simulations to predict the equilibrium methane uptake.

en: In silico design of three-dimensional porous covalent organic frameworks via known synthesis routes and commercially available species

cofs

display_name: cofs

covalent-organic-frameworks

display_name: covalent-organic-frameworks

database

display_name: database

dc

display_name: dc

deliverable-capacities

display_name: deliverable-capacities

gcmc

display_name: gcmc

grand-canonical-monte-carlo

display_name: grand-canonical-monte-carlo

high-throughput

display_name: high-throughput

methane-storage

display_name: methane-storage

nanoporous

display_name: nanoporous

three-dimensional

display_name: three-dimensional


en: Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We analyze the performance of different KC functionals on a large and standardized set of 100 molecules, the GW100 test set, comparing vertical ionization potentials (taken as opposite of the orbital energies) to those obtained from accurate quantum chemistry methods, and to experimental results. We find excellent agreement, with a mean absolute error of 0.20 eV for the KIPZ functional on the first ionization potential, which is state-of-the-art for both density functional theory (DFT)-based calculations and many-body perturbation theory. We highlight similarities and differences between KC functionals and other electronic-structure approaches, such as dielectric-dependent hybrid functionals and Green's function methods, both from a theoretical and from a practical point of view, arguing that KC potentials can be considered as local and orbital-dependent approximations to the electronic self-energy, already including approximate vertex corrections.

en: Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

epfl

display_name: epfl

koopmans-compliant-functionals

display_name: koopmans-compliant-functionals

marvel

display_name: marvel

orbital-density-dependent-functional

display_name: orbital-density-dependent-functional

self-interaction-correction

display_name: self-interaction-correction

snsf

display_name: snsf


en: The role of the divalent nature of tin is explored in tin monoxide, revealing a novel path for enhancing p-type conductivity. The consequences of oxygen off-stoichiometry indicate that a defect complex formed by a tin vacancy (VSn) and an impurity interstitial (Di) leads to an increased number of free carriers as well as improved acceptor state stability when compared with the isolated VSn. In this study, we identify several elements that are able to stabilize such a defect complex configuration. The enhanced ionization of the resulting complex arises from the divalent nature of Sn, which allows Sn(II) and Sn(IV) oxidation states to form. Such a novel doping mechanism not only offers a path for creating a high-performance p-type transparent SnO, but reveals an as-of-yet unexplored route to improve conductivity in other compounds formed by multivalent elements, for example, Sn(II)-based thermoelectrics.

en: Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor

binding-energy

display_name: binding-energy

impurities-and-defects

display_name: impurities-and-defects

oxygen-defects

display_name: oxygen-defects


en:
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently and reconstruct the free energy landscape. In methods like metadynamics, the quality of these collective variables plays a key role in convergence efficiency. Unfortunately in many systems of interest it is not possible to identify an optimal collective variable, and one must deal with the non-ideal situation of a system in which some slow modes are not accelerated.
We propose a two-step approach in which, by taking into account the residual multiscale nature of the problem, one is able to significantly speed up convergence. To do so, we combine an exploratory metadynamics run with an optimization of the free energy difference between metastable states, based on the recently proposed variationally enhanced sampling method. This new method is well parallelizable and is especially suited for complex systems, because of its simplicity and clear underlying physical picture.

en: Making the best of a bad situation: a multiscale approach to free energy calculation

envi

en: Environment

enhanced-sampling

display_name: enhanced-sampling

free-energy

display_name: free-energy

metadynamics

display_name: metadynamics


en: Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal-organic frameworks (MOFs). To aid discovery of porous molecular crystals for desired applications, energy-structure-function (ESF) maps were developed that combine a priori prediction of both the crystal structure and its functional properties. However, it is a challenge to represent the high-dimensional structural and functional landscapes of an ESF map and to identify energetically favourable and functionally interesting polymorphs among the 1,000s-10,000s of structures typically on a single ESF map. Here, we introduce geometric landscapes, a representation for ESF maps based on geometric similarity, quantified by persistent homology. We show that this representation allows the exploration of complex ESF maps, automatically pinpointing interesting crystalline phases available to the molecule. Furthermore, we show that geometric landscapes can serve as an accountable descriptor for porous materials to predict their performance for gas adsorption applications. A machine learning model trained using this geometric similarity could reach a remarkable accuracy in predicting the materials' performance for methane storage applications.

en: Geometric landscapes for material discovery within energy-structure-function maps

crystal-structure-prediction

display_name: crystal-structure-prediction

machine-learning

display_name: machine-learning

persistent-homology

display_name: persistent-homology

porous-molecular-crystals

display_name: porous-molecular-crystals


en: In this record we provide data supporting our recent work on coupled spin states in armchair nanoribbons. Exact positioning of sublattice imbalanced nanostructures in graphene nanomaterials offers a route to control interactions between induced local magnetic moments and to obtain graphene nanomaterials with magnetically nontrivial ground states. Our results reveal that such sublattice imbalanced nanostructures can be incorporated along a large band gap armchair graphene nanoribbon on the basis of asymmetric zigzag edge extensions, achieved by incorporating specifically designed precursor monomers. Scanning tunneling spectroscopy of an isolated and electronically decoupled zigzag edge extension reveals Hubbard-split states in accordance with theoretical predictions. Mean-field Hubbard-based modeling of pairs of such zigzag edge extensions reveals ferromagnetic, antiferromagnetic, or quenching of the magnetic interactions depending on the relative alignment of the asymmetric edge extensions. Moreover, a ferromagnetic spin chain is demonstrated for a periodic pattern of zigzag edge extensions along the nanoribbon axis.

en: Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag edge extensions

carbon-magnetism

display_name: carbon-magnetism

cscs

display_name: cscs

graphene-nanoribbon

display_name: graphene-nanoribbon

on-surface-synthesis

display_name: on-surface-synthesis


en: Donor–acceptor (D–A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems for iSF, with very little knowledge about how to engineer them for this purpose. In recent work, a fundamental trade-off between the main electronic ingredients required for iSF capable D–A coplanar copolymers was revealed. Still, further investigations are needed to understand these limitations and learn how to bypass them. In this work, we propose to induce torsion as an effective way to circumvent the limits of the coplanar approach. We disclose the potential of noncoplanar copolymers with inherently low triplet energies that encompass all the characteristics required for iSF beyond the limiting values associated with fully coplanar systems. Our findings shed some light on the electronic structure aspects of D–A copolymers for iSF and offer a new avenue for the rational design of novel promising candidates.

en: Pushing the limits of the donor-acceptor copolymer strategy for intramolecular singlet fission

donor-acceptor-copolymers

display_name: donor-acceptor-copolymers

electronic-structure

display_name: electronic-structure

epfl

display_name: epfl

marie-curie-fellowship

display_name: marie-curie-fellowship

singlet-fission

display_name: singlet-fission


en: Density functional theory calculations were used to obtain the generalized stacking fault energy surfaces in eight FCC metals: Ag, Au, Cu, Ir, Ni, Pd, Pt, and Rh. Among them, ferromagnetism was considered only in Ni. Results based on non-magnetic Ni are denoted as Ni-NM.

materialscloud

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

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

en: Materials Cloud

en: Generalized stacking fault energy surfaces for eight face-centered cubic transition metals

density-functional-theory

display_name: density-functional-theory

face-centered-cubic-transition-metals

display_name: face-centered-cubic-transition-metals

generalized-stacking-fault-energies

display_name: generalized-stacking-fault-energies


en: Machine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations, which can result in low training efficiency and unpredictable errors when applied to structures not represented in the training set of the model. This severely limits the practical application of these models in systems with dynamics governed by important rare events, such as chemical reactions and diffusion. We present an adaptive Bayesian inference method for automating the training of interpretable, low-dimensional, and multi-element interatomic force fields using structures drawn on the fly from molecular dynamics simulations. Within an active learning framework, the internal uncertainty of a Gaussian process regression model is used to decide whether to accept the model prediction or to perform a first principles calculation to augment the training set of the model. The method is applied to a range of single- and multi-element systems and shown to achieve a favorable balance of accuracy and computational efficiency, while requiring a minimal amount of ab initio training data. We provide a fully open-source implementation of our method, as well as a procedure to map trained models to computationally efficient tabulated force fields.

en: On-the-Fly Active Learning of Interpretable Bayesian Force Fields for Atomistic Rare Events

bayesian-inference

display_name: bayesian-inference

molecular-dynamics

display_name: molecular-dynamics


en: Weyl semimetals in three-dimensional crystals provide the paradigm example of topologically protected band nodes. It is usually taken for granted that a pair of colliding Weyl points annihilate whenever they carry opposite chiral charges. In stark contrast, here we report that Weyl points in systems symmetric under the composition of time-reversal with a π-rotation are characterized by a non-Abelian topological invariant. The topological charges of the Weyl points are transformed via braid phase factors which arise upon exchange inside symmetric planes of the reciprocal momentum space. We elucidate this process with an elementary two-dimensional tight-binding model implementable in cold-atoms setups and in photonic systems. In three dimensions, interplay of the non-Abelian topology with point-group symmetry is shown to enable topological phase transitions in which pairs of Weyl points may scatter or convert into nodal-line rings. By combining our theoretical arguments with first-principles calculations, we predict that Weyl points occurring near the Fermi level of zirconium telluride (ZrTe) carry non-trivial values of the non-Abelian charge, and that uniaxial compression strain drives a non-trivial conversion of the Weyl points into nodal lines.

en: Non-Abelian reciprocal braiding of Weyl points and its manifestation in ZrTe

non-abelian-braiding

display_name: non-abelian-braiding

snsf

display_name: snsf

taas

display_name: taas

weyl-semimetal

display_name: weyl-semimetal

zrte

display_name: zrte


en: Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-principles method used in the creation of the respective training set. In this work, we implement and train a MLP to obtain an accurate description of the potential energy surface and property predictions for organic compounds, as both single molecules and in the condensed phase. We devise a dual descriptor, based on the atomic cluster expansion (ACE), that couples an information-rich short-range description with a coarser long-range description that captures weak intermolecular interactions. We employ uncertainty-guided active learning for the training set generation, creating a dataset that is comparatively small for the breadth of application and consists of alcohols, alkanes, and an adipate. Utilizing that MLP, we calculate densities of those systems of varying chain lengths as a function of temperature, obtaining a discrepancy of less than 4% compared with experiment. Vibrational frequencies calculated with the MLP have a root mean square error of less than 1 THz compared to DFT. The heat capacities of condensed systems are within 11% of experimental findings, which is strong evidence that the dual descriptor provides an accurate framework for the prediction of both short-range intramolecular and long-range intermolecular interactions.

en: A dual-cutoff machine-learned potential for condensed organic systems obtained via uncertainty-guided active learning

diffusion

display_name: diffusion

heat-capacity

display_name: heat-capacity

machine-learning

display_name: machine-learning

radial-distribution-functions

display_name: radial-distribution-functions

training-data

display_name: training-data

vasp

display_name: vasp


en: High power SiC MOSFET technologies are critical for energy saving in, e.g., distribution of electrical power. They suffer, however, from low near-interface mobility, the origin of which has not yet been conclusively determined. Here, we present unique concerting evidence for the presence of interface defects in the form of carbon clusters at native thermally processed oxides of SiC. These clusters, with a diameter of 2–5 nm, are HF-etch resistant and possess a mixture of graphitic (sp2) and amorphous (sp3 mixed in sp2) carbon bonds different from the normal sp3 carbon present in 4H-SiC. The nucleation of such defects during thermal oxidation as well as their atomic structure is elucidated by state-of-the-art atomistic and electronic structure calculations. In addition, our property prediction techniques show the impact of the simulated carbon accumulates on the electronic structure at the interface.

en: Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET

envi

en: Environment

microfabrication

display_name: microfabrication

mosfet

display_name: mosfet


en: Density functional theory calculations were used to obtain the generalized stacking fault energy curves in six BCC metals: Cr, Mo, Nb, Ta, V, and W. Among them, antiferromagnetism was considered only in Cr. Results based on non-magnetic Cr are denoted as Cr-NM.

en: Generalized stacking fault energy curves for six body-centered cubic refractory metals

body-centered-cubic-refractory-metals

display_name: body-centered-cubic-refractory-metals

density-functional-theory

display_name: density-functional-theory


en: Unbiased molecular dynamics simulation was used to simulate systems containing hevein (HEV32) domain and mono-, di- or trisaccharide of GlcNAc. Carbohydrate molecules were placed outside the binding site. Three of six simulations led to formation of a carbohydrate-protein complex. Trajectories are available without water and are sampled every 100 ps. This study is one of the first application of docking by dynamics concept on carbohydrate-protein interactions.

en: Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain

carbohydrate-protein-interactions

display_name: carbohydrate-protein-interactions

docking-by-dynamics

display_name: docking-by-dynamics

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation


en: Electron energy bands, which are studied to explain electronic and optical properties of crystalline solids, often exhibit degeneracies called band-structure nodes. Here, we introduce non-Abelian topological charges that characterize line nodes inside the momentum space of -symmetric crystalline metals with weak spin-orbit coupling. We show that these are quaternion charges, similar to those describing disclinations in biaxial nematics. Starting from two-band considerations, we develop the complete many-band description of nodes in the presence of and mirror symmetries, which allows us to investigate the topological stability of nodal chains in metals. The non-Abelian charges put strict constraints on the possible nodal line configurations. Our analysis goes beyond the standard approach to band topology and implies the existence of 1D topological phases not present in existing classifications.

en: Supplementary Data for "Non-Abelian band topology in noninteracting metals"

band-topology

display_name: band-topology

marvel

display_name: marvel

model-hamiltonian

display_name: model-hamiltonian

non-abelian

display_name: non-abelian

pt-symmetric-crystalline-metals

display_name: pt-symmetric-crystalline-metals

topological-materials

display_name: topological-materials

wanniertools

display_name: wanniertools

weak-spin-orbit-coupling

display_name: weak-spin-orbit-coupling


en: Metal-organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability has recently sparked interest for the development of new MOF photo-catalysts for energy-related applications such as hydrogen (H2) evolution and CO2 reduction. The sheer amount of potentially synthesizable MOFs requires to define descriptors that allow to predict their performance with this aim. Herein we propose a systematic computational protocol to determine two energy-based descriptors that are directly related to the performance of a MOF as a photocatalyst. These descriptors assess the UV-vis light absorption capability and the band energy alignment with respect to redox processes and/or co-catalysts energy levels. High-throughput screening based on cost-effective computations of these features is envisioned to aid the discovery of new promising photoactive systems.

materialscloud

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

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

en: Materials Cloud

en: Energy-based Descriptors for Photo-Catalytically Active Metal-Organic Frameworks Discovery

mof

display_name: mof

photocatalysis

display_name: photocatalysis

screening

display_name: screening


en: The lighting of the future is expected to be light weight, flexible, highly efficient, non-expensive and fabricated in an environmentally friendly way. Organic light emitting diodes meet all these requirements and can be fabricated using inexpensive and roll-to-roll compatible printing techniques. They however often use low work function, highly reactive metals, such as barium and calcium to facilitate electron injection, deposited using expensive and non-continuous vacuum techniques. Efficient and stable alternatives can be found in the aliphatic amines, polyethylenimine and polyethylenimine(ethoxylated), which shift the work function of aluminum favorably for electron injection. This work demonstrates ultrasonic spray coating of polyethylenimine and polyethylenimine(ethoxylated) as electron injection and transport layer for OLEDs, reducing the work function of the aluminum cathode by 0.355 eV allowing a luminous efficacy comparable to that of the OLEDs using calcium/aluminum electrodes. Slightly higher luminous results are noted for the OLEDs with spin coated PEIE, indicating that the surface morphology and thickness of the polyethylenimine(ethoxylated) layer are crucial factors: ultrasonic spray coated polyethylenimine(ethoxylated) layers have an increased overall thickness and surface roughness. This study confirms the versatility of ultrasonic spray coating and the suitability of polyethylenimine(ethoxylated) as excellent electron injection and transport layer for OLEDs and paves the way towards fully spray coated OLEDs. The produced OLEDs were measured using a Keithley 2401 source meter (Keithley Instruments, Cleveland, Ohio, USA) to obtain the current and voltage characteristics and by using an absolute calibrated integrating sphere spectrometer from Avantes (Apeldoorn, The Netherlands) to acquire the luminous flux. The luminous efficacy was then calculated by dividing the luminous flux by the used electrical power. This data is presented here.

en: Ultrasonic spray coating of polyethylenimine (ethoxylated) as electron injection and transport layer for organic light emitting diodes

electron-injection-and-transport-layer

display_name: electron-injection-and-transport-layer

experimental

display_name: experimental

organic-light-emitting-diodes

display_name: organic-light-emitting-diodes

polyethylenimine-ethoxylated

display_name: polyethylenimine-ethoxylated

printing-technique

display_name: printing-technique

ultrasonic-spray-coating

display_name: ultrasonic-spray-coating


en: The energy level alignment across solvated molecule/semiconductor interfaces is a crucial property for the correct functioning of dye-sensitized photo-electrodes, where, following the absorption of solar light, a cascade of interfacial hole/electron transfer processes has to efficiently take place. In light of the difficulty of performing X-ray photoelectron spectroscopy measurements at the molecule/solvent/metal-oxide interface, being able to accurately predict the level alignment by first-principles calculations on realistic structural models would represent an important step toward the optimization of the device. In this respect dye/NiO surfaces, employed in p-type dye-sensitized solar cells, are undoubtedly challenging for ab initio methods and, also for this reason, much less investigated than the n-type dye/TiO2 counterpart. Here we consider the C343-sensitized NiO surface in water and combine ab initio Molecular Dynamics (AIMD) simulations with GW (G0W0) calculations, performed along the MD trajectory, to reliably describe the structure and energetics of the interface when explicit solvation and finite temperature effects are accounted for. We show that the differential perturbative correction on the NiO and molecule states obtained at GW level is mandatory to recover the correct (physical) interfacial energetics, allowing hole transfer from the semiconductor valence band to the HOMO of the dye. Moreover, the calculated average driving force quantitatively agrees with the experimental estimate.

en: Structure and energetics of dye-sensitized NiO interfaces in water from ab-initio MD and large-scale GW calculations

ab-initio

display_name: ab-initio

energy-level-alignment

display_name: energy-level-alignment

gw

display_name: gw

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation

nio

display_name: nio

p-type-dssc

display_name: p-type-dssc


en: There is much current work on metallic glasses (MGs). The field is making rapid advances and has opened up questions of fundamental scientific interest. Metallic glasses are known to suffer from poor formability. Among other methods of improving the mechanical properties of MGs, introducing deformable crystalline phases into MGs is beneficial for enhancing the plastic compliance of MGs. The definition of the principal phase transformations (on heating and on cooling) underlying the feasibility of such a method is the focus of the deposited in situ high-energy XRD data carried out at Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany. This archive entry contains the temporal evolution of the equilibrium and metastable phases on flash-annealing (heating and cooling) and during containerless solidification via electromagnetic levitation with an unprecedented timescale of ~4 ms.

en: In situ high-energy X-ray diffraction of a CuZr-based metallic glass

containerless-solidification

display_name: containerless-solidification

electromagnetic-levitation

display_name: electromagnetic-levitation

metallic-glasses

display_name: metallic-glasses

phase-transformation-mechanisms

display_name: phase-transformation-mechanisms

synchrotron-xrd

display_name: synchrotron-xrd


en: The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first principles (e.g., density-functional theory), from different points of view: directly from atomic position fluctuations or, alternatively, from Janak's theorem generalized to the case where the Helmholtz free energy, including the vibrational entropy, is used. We prove their equivalence, based on the usual form of Janak's theorem and on the dynamical equation. We then also place the Allen-Heine-Cardona (AHC) theory of the renormalization in a first-principles context. The AHC theory relies on the rigid-ion approximation, and naturally leads to a self-energy (Fan) contribution and a Debye-Waller contribution. Such a splitting can also be done for the complete harmonic adiabatic expression, in which the rigid-ion approximation is not required. A numerical study within the density-functional perturbation theory framework allows us to compare the AHC theory with frozen-phonon calculations, with or without the rigid-ion approximation. For the two different numerical approaches without non-rigid-ion terms, the agreement is better than 7 μeV in the case of diamond, which represent an agreement to five significant digits. The magnitude of the non-rigid-ion terms in this case is also presented, distinguishing specific phonon modes contributions to different electronic eigenenergies.

en: Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation

envi

en: Environment

adiabatic-harmonic-approximation

display_name: adiabatic-harmonic-approximation

allen-heine-cardona-theory

display_name: allen-heine-cardona-theory

ceci

display_name: ceci

diamond

display_name: diamond

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles

display_name: first-principles

frqnt

display_name: frqnt

frs-fnrs

display_name: frs-fnrs

temperature-dependence

display_name: temperature-dependence

verification-and-validation

display_name: verification-and-validation

zero-point-motion-renormalization

display_name: zero-point-motion-renormalization


en: Fractionalization is a phenomenon in which strong interactions in a quantum system drive the emergence of excitations with quantum numbers that are absent in the building blocks. Outstanding examples are excitations with charge e/3 in the fractional quantum Hall effect, solitons in one-dimensional conducting polymers and Majorana states in topological superconductors. Fractionalization is also predicted to manifest itself in low-dimensional quantum magnets, such as one-dimensional antiferromagnetic S = 1 chains. The fundamental features of this system are gapped excitations in the bulk and, remarkably, S = 1/2 edge states at the chain termini, leading to a four-fold degenerate ground state that reflects the underlying symmetry-protected topological order. This record contains data to support the result in a recent publication of ours where we use on-surface synthesis to fabricate one-dimensional spin chains that contain the S = 1 polycyclic aromatic hydrocarbon triangulene as the building block. Using scanning tunneling microscopy and spectroscopy at 4.5 K, we probe length-dependent magnetic excitations at the atomic scale in both open-ended and cyclic spin chains, and directly observe gapped spin excitations and fractional edge states therein. Exact diagonalization calculations provide conclusive evidence that the spin chains are described by the S = 1 bilinear-biquadratic Hamiltonian in the Haldane symmetry-protected topological phase. Our results open a bottom-up approach to study strongly correlated phases in purely organic materials, with the potential for the realization of measurement-based quantum computation.

en: Observation of fractional edge excitations in nanographene spin chains

cscs

display_name: cscs

erc

display_name: erc

fractionalization

display_name: fractionalization

graphene-flagship

display_name: graphene-flagship

nanographene

display_name: nanographene

snsf

display_name: snsf

spin-chains

display_name: spin-chains


en: Artificial muscle materials promise incredible applications in actuators, robotics and medical apparatus, yet the ability to mimic the full characteristics of skeletal muscles into synthetic materials remains a huge challenge. Herein, inspired by the dynamic sacrificial bonds in biomaterials and the self-strengthening of skeletal muscles by physical exercise, high performance artificial muscle material is prepared by rearrangement of sacrificial coordination bonds in the polyolefin elastomer via a repetitive mechanical training process. Biomass lignin is incorporated as a green reinforcer for the construction of interfacial coordination bonds. The prepared artificial muscle material exhibits high actuation strain (>40%), high actuation stress (1.5 MPa) which can lift more than 10000 times its own weight with 30% strain, characteristics of excellent self-strengthening by mechanical training, strain-adaptive stiffening, and heat/electric programmable actuation performance. In this work, we show a facile strategyfor the fabrication of intelligent materials using easily available raw materials.

en: Biomimetic high performance artificial muscle built on sacrificial coordination network and mechanical training process

artificial-muscle-materials

display_name: artificial-muscle-materials

lignin

display_name: lignin

mechanical-training

display_name: mechanical-training

programmable-actuation

display_name: programmable-actuation

sacrificial-coordination-bonds

display_name: sacrificial-coordination-bonds

self-strengthening

display_name: self-strengthening

strain-adaptive-stiffening

display_name: strain-adaptive-stiffening


en: The on-top pair density [Π(r)] is a local quantum chemical property, which reflects the probability of two electrons of any spin to occupy the same position in space. Simplest quantity related to the two-particles density matrix, the on-top pair density is a powerful indicator of electron correlation effects and, as such, it has been extensively used to combine density functional theory and multireference wavefunction theory. The widespread application of Π(r) is currently hindered by the need for post-Hartree-Fock or multireference computations for its accurate evaluation. In this work, we propose the construction of a machine learning model capable of predicting the CASSCF-quality on-top pair density of a molecule only from its structure and composition. Our model, trained on the GDB11-AD-3165 database, is able to predict with minimal error the on-top pair density of organic molecules bypassing completely the need for ab-initio computations. The accuracy of the regression is demonstrated using the on-top ratio as a visual metric of electron correlation effects and bond-breaking in real-space. In addition, we report the construction of a specialized basis set, built to fit the on-top pair density in a single, atom-centered expansion. This basis, cornerstone of the regression, could be potentially used also in the same spirit of the resolution-of-the-identity approximation for the electron density.

en: Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation

epfl

display_name: epfl

machine-learning

display_name: machine-learning

on-top-pair-density

display_name: on-top-pair-density

strong-electron-correlation

display_name: strong-electron-correlation


en: Hematite as promising photoanode for solar water splitting suffers from severe bulk and surface charge recombination. This work describes that a protonation−annealing treatment can effectively suppress both bulk and surface charge recombination in hematite. Protons/electrons are electrochemically incorporated into hematite under 0.2 VRHE followed by annealing at 120 °C. The photocurrent density increases from ∼0.9 to 1.8 mA cm−2 at 1.23 VRHE under 1 sun, and further to 2.7 mA cm−2 after loading cobalt phosphate, stabilizing at round 2.4 mA cm−2. A cathodic shift of the onset potential of photocurrent is also observed. H2O2 oxidation, impedance spectroscopy, and Mott−Schottky measurements show that the protonation suppresses bulk recombination and enhances donor density, but introducing more surface recombination. The annealing reduces surface recombination, while preserving relatively high bulk charge separation efficiency. Different from previous reports on the electrochemically reduced hematite, this work demonstrates that the performance improvement should be ascribed to the proton incorporation instead of the formation of Fe3O4 or metal Fe. This facile treatment by protonation and annealing could be applied in other semiconductors to promote the development of high performing photoelectrodes.

materialscloud

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

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

en: Materials Cloud

en: Suppressed charge recombination in hematite photoanode via protonation and annealing

hematite-photoanode

display_name: hematite-photoanode

marvel

display_name: marvel

photoelectrochemistry

display_name: photoelectrochemistry

solar-water-splitting

display_name: solar-water-splitting


en: We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and quantum oscillations of the magnetization as a function of temperature at various magnetic fields for MoO2 with a monoclinic crystal structure. The band structure calculations show that MoO2 is a nodal-line semimetal when the spin-orbit coupling is ignored. It was found that a large magnetoresistance reaching 5.03 × 10^4% at 2 K and 9 T, its nearly quadratic field dependence, and a field-induced up-turn behavior of ρxx(T), the characteristics common for many topologically nontrivial as well as trivial semimetals, emerge also in MoO2. The observed properties are attributed to a perfect charge-carrier compensation, evidenced by both calculations relying on the Fermi surface topology and the Hall resistivity measurements. Both the observation of negative magnetoresistance for the magnetic field along the current direction and the nonzero Berry phase in de Haas–van Alphen measurements indicate that pairs of Weyl points appear in MoO2, which may be due to the crystal symmetry breaking. These results highlight MoO2 as a platform for studying the topological properties of oxides.

en: Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO2

berry-phase

display_name: berry-phase

cscs

display_name: cscs

magnetoresistance

display_name: magnetoresistance