landwirtschaftliche-einkommensstatistik

de:
Es handelt sich um gesamtbetriebliche Erfolgskennzahlen basierend auf Buchhaltungsdaten. Zudem sind Zusatzinformationen zu Betriebsstrukturen (Flächen, Tiere) und dem Arbeitskräfteeinsatz enthalten.
Die Ergebnisse ab 2015 basieren der Zufallsstichprobe Einkommenssituation (Zentrale Auswertung von Buchhaltungsdaten).
Die Ergebnisse vor 2015 basieren auf den Referenzbetrieben (Zentrale Auswertung von Buchhaltungsdaten).
Weiterführende Dokumentation ist in den Berichten enthalten.

Berichte des Jahres 2009 bis zum aktuellsten erschienenen Bericht.
Im Bericht eines Jahres sind immer auch Daten für die beiden Vorjahre enthalten.

* Ganze Schweiz
* Landwirtschaftliche Produktionsregionen (Talregion, Hügelregion, Bergregion)
* Betriebstypen (Ackerbau, Spezialkulturen, Milchkühe, Mutterkühe, Rindvieh gemischt, Pferde/Schafe/Ziegen, Veredelung, Kombiniert Milchkühe/Ackerbau, Kombiniert Mutterkühe, Kombiniert Veredelung, Kombiniert andere)
* Grössenklassen
* Kombinationen aus den oben genannten Schichtungsvariablen

fr:
Il s'agit d'indicateurs de résultat portant sur l'ensemble de l'exploitation, basés sur des données comptables. Ils contiennent en outre des informations supplémentaires sur les structures de l'exploitation (surfaces, animaux) et la main-d'œuvre.
A partir de 2015, les résultats reposent sur l'échantillon aléatoire «Situation du revenu» (Dépouillement centralisé des données comptables).
Les résultats antérieurs à 2015 se fondent sur les «exploitations de référence» (Dépouillement centralisé des données comptables).

Une documentation plus détaillée est disponible dans les rapports.
Rapports de l'année 2009 jusqu'au dernier rapport publié.
Le rapport d'une année contient toujours les données des deux années précédentes.

* Ensemble de la Suisse
* Régions de production agricole (Région de plaine, Région des collines, Région de montagne,
* Types d'exploitation (Grandes cultures, Cultures spéciales, Vaches laitières, Vaches-mères, Bovins mixtes, Chevaux/ovins/caprins, Transformation, Combiné vaches laitières/grandes cultures, Combiné vaches-mères, Combiné transformation, Combiné autres)
* Catégories de taille
* Combinaisons des variables de stratification mentionnées plus haut

it:
Si tratta di indicatori sul risultato generale dell’azienda basati su dati contabili. Sono incluse anche informazioni aggiuntive sulle strutture dell’azienda (superfici, animali) e sull’impiego di manodopera.
Dal 2015 in poi i risultati si basano sul campione casuale «Situazione reddituale» (Analisi centralizzata dei dati contabili).
I risultati anteriori al 2015 si basano sulle «aziende di riferimento» (Analisi centralizzata dei dati contabili).
Nei rapporti figurano documenti più dettagliati.

Rapporti dal 2009 fino all’ultimo rapporto pubblicato.
I rapporti annuali contengono sempre anche i dati del biennio precedente.

* Tutta la Svizzera
* Regioni di produzione agricola (Regione di pianura, Regione collinare, Regione di montagna)
* Tipi di azienda (Campicoltura, Colture speciali, Vacche da latte, Vacche madri, Bovini misti, Equini/ovini/caprini, Trasformazione, Combinata vacche da latte/campicoltura, Combinata, vacce madri, Combinata, trasformazione, Combinata altra)
* Classi di dimensione
* Combinazioni delle variabili di stratificazione summenzionate

en:
The dataset contains whole-farm performance indicators based on accountancy data. There is also additional information on farm structures (areas, animals) and the workforce.
The results from 2015 onwards are based on the random sample ‘Income Situation’ (Farm Accountancy Data Network).
Results prior to 2015 are based on the ‘Reference Farms’ (Farm Accountancy Data Network). More detailed documentation is contained in the reports.

Reports from 2009 up to the most recently published report.
The reports for one year always include data for the two preceding years.

* The whole of Switzerland
* Agricultural production regions (Plain region, Hill region, Mountain region)
* Farm types (Arable crops, Special crops, Dairy cows, Suckler cows, Mixed cattle, Horses/sheep/goats, Pigs/poultry, Combined dairy/arable crops, Combined suckler cows, Combined pigs/poultry, Combined others)
* Size categories
* Combinations of the above-mentioned stratification variables

en: Agricultural Income Statistics

de: Landwirtschaftliche Einkommensstatistik

it: Reddito in agricoltura svizzera

fr: Revenus dans l’agriculture suisse

title_for_slug: landwirtschaftliche-einkommensstatistik

format: PDF

identifier: statisticadeiredditi

media_type: application/pdf

identifier: statistiquedesrevenus

de: Einkommen in der schweizerischen Landwirtschaft

identifier: einkommensstatistik


$oid: OBSOLETE

de:
Es handelt sich um Deckungsbeitragsrechnungen auf Ebene Betriebszweige. Die präsentierten Ergebnisse basieren auf Buchhaltungsdaten.
Die Ergebnisse ab 2016 basieren auf der Stichprobe Betriebsführung (Zentrale Auswertung von Buchhaltungsdaten).
Die Ergebnisse vor 2016 basieren auf den «Referenzbetrieben» (Zentrale Auswertung von Buchhaltungsdaten).
Weiterführende Dokumentation ist in den Berichten enthalten.

Berichte des Jahres 2009 bis zum aktuellsten erschienenen Bericht.
Im Bericht eines Jahres sind immer auch Daten für die beiden Vorjahre enthalten.

Diverse Betriebszweige werden separat ausgewertet
* Getreide (Weizen, Gerste, Roggen, Dinkel, Triticale)
* Körnermais
* Kartoffeln
* Zuckerrüben
* Ölsaaten (Raps, Sonnenblumen)
* Eiweisserbsen
* Milchvieh
* Mutterkühe
* Rindviehmast
* Kälbermast
* Schweinezucht
* Schweinemast

fr:
Il s'agit de calculs de marges brutes à l’échelle des branches d'exploitation. Les résultats présentés reposent sur des données comptables.
A partir de 2016, les résultats sont basés sur l'échantillon «Gestion de l’exploitation» (Dépouillement centralisé des données comptables).
Les résultats antérieurs à 2016 se fondent sur les «exploitations de référence» (Dépouillement centralisé des données comptables).
Une documentation plus détaillée est disponible dans les rapports.

Rapports de l'année 2009 jusqu'au dernier rapport publié.
Le rapport d'une année contient toujours les données des deux années précédentes.

Diverses branches de production sont évaluées séparément:
* Céréales (blé, orge, seigle, épeautre, triticale)
* Maïs-grains
* Pommes de terre
* Betteraves à sucre
* Oléagineux (colza, tournesol)
* Pois protéagineux
* Vaches laitières
* Vaches allaitantes
* Engraissement de bétail bovin
* Engraissement de veaux
* Élevage de porcs
* Engraissement de porcs

it:
Si tratta di calcoli dei contributi di copertura a livello di settore di produzione. I risultati presentati si basano sui dati contabili.
Dal 2016 in poi i risultati si basano sul campione «Conduzione aziendale» (Analisi centralizzata dei dati contabili).
I risultati anteriori al 2016 si basano sulle «aziende di riferimento» (Analisi centralizzata dei dati contabili).
Nei rapporti figurano documenti più dettagliati.

Rapporti dal 2009 fino all’ultimo rapporto pubblicato.
I rapporti annuali contengono sempre anche i dati del biennio precedente.

en:
The dataset contains contribution margin calculations at the farm branch level. The results presented are based on accountancy data.
The results from 2016 onwards are based on the ‘Farm Management’ sample (Farm Accountancy Data Network). Results prior to 2016 are based on the ‘Reference Farms’ (Farm Accountancy Data Network). More detailed documentation is contained in the reports.

Reports from 2009 up to the most recently published report.
The reports for one year always include data for the two preceding years.

en: agriculture research

de: forschung landwirtschaft

fr: agriculture recherche

it: agricoltura ricerca

agroscope

approval_status: approved

fr:
Agroscope, centre de compétence de la Confédération pour la recherche agronomique, apporte une contribution importante à une filière agroalimentaire durable et à un environnement préservé, contribuant ainsi à une meilleure qualité de vie pour tous.

L‘activité de recherche d'Agroscope s'étend à toute la chaîne de création de valeur de la filière agroalimentaire et vise une agriculture compétitive et multifonctionnelle, des aliments de qualité pour une alimentation saine ainsi qu'un environnement intact. Agroscope axe son travail de recherche sur les besoins des bénéficiaires de ses prestations.

en:
Agroscope is the Swiss centre of excellence for agricultural research, and is affiliated with the Federal Office for Agriculture (FOAG). Agroscope makes an important contribution to a sustainable agriculture and food sector as well as to an intact environment, thereby contributing to an improved quality of life.

Agroscope researches along the entire value chain of the agriculture and the food sector. Its goals are a competitive and multifunctional agricultural sector, high-quality food for a healthy diet, and an intact environment. In pursuing these aims, the research institute gears itself to the needs of its service recipients.

de:
Agroscope ist das Kompetenzzentrum des Bundes für landwirtschaftliche Forschung und ist dem Bundesamt für Landwirtschaft (BLW) angegliedert. Agroscope leistet einen bedeutenden Beitrag für eine nachhaltige Land- und Ernährungswirtschaft sowie eine intakte Umwelt und trägt damit zur Verbesserung der Lebensqualität bei.

Die Forschung erfolgt entlang der gesamten Wertschöpfungskette der Land- und Ernährungswirtschaft. Ziele sind eine wettbewerbsfähige und multifunktionale Landwirtschaft, hochwertige Lebensmittel für eine gesunde Ernährung sowie eine intakte Umwelt. Dabei richtet sich die Forschungsanstalt auf die Bedürfnisse ihrer Leistungsempfänger aus.

it:
Agroscope è il centro di competenza della Confederazione per la ricerca agronomica ed è aggregato all'Ufficio federale dell'agricoltura (UFAG). Agroscope fornisce un contributo significativo per una filiera agroalimentare sostenibile e un ambiente incontaminato, concorrendo a migliorare la qualità della vita.

La ricerca contempla l'intera catena del valore della filiera agroalimentare, avendo come obiettivi un'agricoltura multifunzionale e competitiva, derrate alimentari d'alta qualità per un'alimentazione sana e un ambiente incontaminato. Al contempo, l'istituto di ricerca si concentra sulle esigenze dei destinatari delle proprie prestazioni.

de: Agroscope

en: Agroscope

fr: Agroscope

it: Agroscope

political_level: confederation

state: active

type: organization

spatial: CH

en: Agricultural Production-Branch Results

fr: Résultats des branches de production agricoles

it: Risultati dei settori di produzione agricoli

type: dataset

key: guid

key: uri

value: I14Y DCAT Agroscope

agri

de: Landwirtschaft, Fischerei, Forstwirtschaft und Nahrungsmittel

en: Agriculture, fisheries, forestry and food

fr: Agriculture, pêche, sylviculture et alimentation

it: Agricoltura, pesca, silvicoltura e prodotti alimentari

identifier: betriebszweigergebnisse

format: XLS

identifier: resultatsdesbranches

agricoltura

display_name: agricoltura

agriculture

display_name: agriculture

forschung

display_name: forschung

landwirtschaft

display_name: landwirtschaft

recherche

display_name: recherche

research

display_name: research

ricerca

display_name: ricerca


iatixml-organisation-file

name: Direktion für Entwicklung und Zusammenarbeit DEZA

de:
Das "Organisation File" der Direktion für Entwicklung und Zusammenarbeit (DEZA) wird gemäss dem Standard der International Aid Transparency Initiative (IATI) veröffentlicht.
Es enthält detaillierte Finanzinformationen, darunter das Gesamtbudget, mehrjährige Budgetprognosen nach Budgetlinien (für die nächsten vier Jahre) sowie das Jahresbudget nach Partnerländern aufgeschlüsselt. Ebenfalls enthalten sind Ausgabendaten, differenziert nach Kreditlinien.
Neben den Finanzdaten bietet die Datei auch Links zu wichtigen Dokumenten wie Jahresberichten, Evaluationen sowie Länder- oder thematischen Kooperationsprogrammen. Die Daten werden einmal jährlich im XML-Format gemäss dem IATI-Organisationsstandard veröffentlicht.

rm: IATI–XML Organisation file

it:
L’organisation file della Direzione dello sviluppo e della cooperazione (DSC) è pubblicato secondo lo standard dell'Iniziativa internazionale per la trasparenza degli aiuti (IATI).
Fornisce informazioni finanziarie dettagliate, inclusi i budget totali, le previsioni di bilancio pluriennali disaggregate per linee di bilancio (per i prossimi quattro anni) e i budget annuali disaggregati per paese partner. Include inoltre i dati sulle spese, disaggregati per linea di credito.
Oltre ai dati finanziari, il file contiene collegamenti a documenti chiave come rapporti annuali, valutazioni e programmi di cooperazione tematici o per paese. I dati vengono pubblicati una volta all'anno in formato XML, conformemente allo standard organisation di IATI.

fr:
Le fichier "Organisation File" de la Direction du développement et de la coopération (DDC) est publié conformément au standard de l’Initiative internationale pour la transparence de l’aide (IATI).
Il fournit des informations financières détaillées, y compris le budget total, les prévisions budgétaires pluriannuelles ventilées par lignes budgétaires (pour les quatre prochaines années), ainsi que le budget annuel ventilé par pays partenaire. Il comprend également des données sur les dépenses, ventilées par lignes de crédit.
En plus des données financières, le fichier contient des liens vers des documents clés tels que les rapports annuels, les évaluations et les programmes de coopération par pays ou par thème. Les données sont publiées une fois par an au format XML, conformément au standard organisationnel de l’IATI.

en:
The organisation file of the Swiss Agency for Development and Cooperation (SDC) is published according to the IATI (International Aid Transparency Initiative) standard.
It provides detailed financial information, including total budgets, multi-year budget forecasts disaggregated by budget lines (covering the next four years), and current-year budgets broken down by partner country. It also includes expenditure data disaggregated by credit lines.
In addition to financial data, the file contains links to key documents such as annual reports, evaluations, and country or thematic cooperation programmes. The data is published annually in XML format, in line with the IATI organisation standard.

de: Die Direktion für Entwicklung und Zusammenarbeit (DEZA) ist die Agentur für internationale Zusammenarbeit im Eidgenössischen Departement für auswärtige Angelegenheiten (EDA). Die DEZA ist zuständig für die Gesamtkoordination der Entwicklungs- und Ostzusammenarbeit mit andern Bundesämtern sowie für die humanitäre Hilfe des Bundes.

en: The Swiss Agency for Development and Cooperation (SDC) is the agency for international cooperation of the Federal Department of Foreign Affairs (FDFA). The SDC is responsible for the overall coordination with other federal authorities of development and cooperation with Eastern Europe as well as for humanitarian aid delivered by the Swiss Confederation.

fr: La Direction du développement et de la coopération (DDC) est l’organe du Département fédéral des affaires étrangères (DFAE) responsable des activités de Coopération internationale de la Suisse. Lui incombent la coordination de la coopération au développement et de la coopération avec l'Europe de l’Est avec d’autres offices de la Confédération, ainsi que l’Aide humanitaire de la Suisse.

it: La Direzione dello sviluppo e della cooperazione (DSC) è l’agenzia del Dipartimento federale degli affari esteri (DFAE) preposta alla cooperazione internazionale della Svizzera. Alla DSC competono il coordinamento generale, con altri servizi federali, della cooperazione allo sviluppo e della cooperazione con l’Europa dell’Est nonché l’aiuto umanitario della Confederazione.

en: Swiss Agency for Development and Cooperation SDC

fr: Direction du développement et de la coopération DDC

it: Direzione dello sviluppo e della cooperazione DSC

de: IATI–XML Organisation file

fr: IATI–XML Organisation file

it: IATI–XML Organisation file

en: IATI–XML Organisation file

title_for_slug: iatixml-organisation-file

value: I14Y DCAT DEZA

intr

de: Internationale Themen

en: International issues

fr: Questions internationales

it: Tematiche internazionali

de: IATI-XML Organisation file 2024

fr: IATI-XML Organisation file 2024

en: IATI-XML Organisation file 2024

it: IATI-XML Organisation file 2024

rm: IATI-XML Organisation file 2024

format: XML

media_type: application/xml

de: IATI-XML Organisation file 2025

fr: IATI-XML Organisation file 2025

en: IATI-XML Organisation file 2025

it: IATI-XML Organisation file 2025

de: IATI-XML Organisation file 2021

fr: IATI-XML Organisation file 2021

en: IATI–XML Organisation file 2021

it: IATI–XML Organisation file 2021

rm: IATI–XML Organisation file 2021

en: IATI-XML Organisation file 2021

it: IATI-XML Organisation file 2021

de: IATI-XML Organisation file 2019

fr: IATI-XML Organisation file 2019

en: IATI-XML Organisation file 2019

it: IATI-XML Organisation file 2019

rm: IATI–XML Organisation file 2019


iati-activity-file

de:
Das Activity File der Direktion für Entwicklung und Zusammenarbeit (DEZA) wird gemäss dem Standard der International Aid Transparency Initiative (IATI) veröffentlicht.
Es enthält detaillierte Informationen zu Aktivitäten der Entwicklungszusammenarbeit und der humanitären Hilfe, einschliesslich transaktionsbezogener Finanzdaten, Titel, Beschreibungen, wesentlicher Merkmale, Partnerländer, Sektoren sowie weiterer relevanter Indikatoren. Die Daten werden im XML-Format gemäss dem IATI-Aktivitätsstandard veröffentlicht.

rm: IATI–XML Activity file

it:
L’activity file della Direzione dello sviluppo e della cooperazione (DSC) è pubblicato secondo lo standard dell'Iniziativa internazionale per la trasparenza degli aiuti (IATI).
Contiene informazioni dettagliate sulle attività di cooperazione allo sviluppo e di aiuto umanitario, inclusi i dati finanziari per transazione, i titoli, le descrizioni, le caratteristiche principali, i paesi partner, i settori e altri indicatori pertinenti. I dati sono pubblicati in formato XML, conformemente allo standard delle attività IATI.

fr:
Le fichier Activity File de la Direction du développement et de la coopération (DDC) est publié conformément au standard de l’Initiative internationale pour la transparence de l’aide (IATI).
Il contient des informations détaillées sur les activités de coopération au développement et d’aide humanitaire, y compris les données financières par transaction, les titres, les descriptions, les principales caractéristiques, les pays partenaires, les secteurs, ainsi que d’autres indicateurs pertinents. Les données sont publiées au format XML, conformément au standard des activités de l’IATI.

en:
The activity file of the Swiss Agency for Development and Cooperation (SDC) is published according to the IATI (International Aid Transparency Initiative) standard.
It contains detailed information on development cooperation and humanitarian aid activities, including transaction-level financial data, titles, descriptions, key characteristics, partner countries, sectors, and other relevant indicators. The data is published in XML format in line with the IATI activity standard.

de: Direktion für Entwicklung und Zusammenarbeit DEZA

it: IATI Activity File

en: IATI Activity File

fr: IATI Activity File

de: IATI Activity File

title_for_slug: iati-activity-file

de: IATI–XML Activity file 2020

fr: IATI–XML Activity file 2020

en: IATI–XML Activity file 2020

it: IATI–XML Activity file 2020

rm: IATI–XML Activity file 2020

de: IATI–XML Activity file 2019

fr: IATI–XML Activity file 2019

en: IATI–XML Activity file 2019

it: IATI–XML Activity file 2019

rm: IATI–XML Activity file 2019

de: IATI–XML Activity file 2023

fr: IATI–XML Activity file 2023

en: IATI–XML Activity file 2023

it: IATI–XML Activity file 2023

rm: IATI–XML Activity file 2023

de: IATI–XML Activity file 2018

fr: IATI–XML Activity file 2018

en: IATI–XML Activity file 2018

it: IATI–XML Activity file 2018

rm: IATI–XML Activity file 2018


de: Die Sammlung umfasst Bodenfunde aus der Schweiz vom Paläolithikum bis zum frühen Mittelalter, d.h. von ca. 100'000 v. Chr. bis rund 800 n. Chr. Verschiedene Funde sind von internationaler Bedeutung.

fr: La collection comprend des objets trouvés en Suisse depuis le Paléolithique jusqu'au début du Moyen Âge, soit entre environ 100 000 avant J.-C. et environ 800 après J.-C. Plusieurs découvertes revêtent une importance internationale.

it: La collezione comprende reperti archeologici rinvenuti in Svizzera dal Paleolitico al primo Medioevo, ovvero dal 100 000 a.C. circa all'800 d.C. circa. Diversi reperti sono di importanza internazionale.

rm: Repräsentative Auswahl aus der Sammlung „Archäologie“ des Schweizerischen Nationalmuseums

en: The collection comprises archaeological finds from Switzerland dating from the Palaeolithic to the early Middle Ages, i.e. from around 100,000 BC to around 800 AD. Various finds are of international significance.

en: archaeology art-of-the-paleolithic mesozoic paleolithic swiss-national-museum

de: altsteinzeit archaologie kunst-des-palaolithikums mesozoikum schweizerisches-nationalmuseum

fr: archeologie art-du-paleolithique mesozoique musee-national-suisse paleolithique

it: archeologia arte-paleolitica mesozoico museo-nazionale-svizzero paleolitico

schweizerisches-nationalmuseum-snm

fr: Le Musée national suisse regroupe trois musées: le Musée national Zurich, le Château de Prangins et le Forum de l’histoire suisse à Schwyz, ainsi que le centre des collections d’Affoltern am Albis. Les musées consacrent leurs expositions à l’histoire de la Suisse, depuis les époques les plus reculées jusqu’à aujourd’hui ; ils fournissent ainsi leur contribution à l’étude des identités suisses et des contrastes et de la variété qui marquent notre histoire et notre culture. Des expositions temporaires sur des sujets plus en prise sur l’actualité complètent leur offre. Les commissaires du MNS organisent des expositions à la maison de la corporation Zur Meisen à Zurich et au Museo doganale Cantine di Gandria.

en: Three museums – the National Museum Zurich, the Château de Prangins and the Forum of Swiss History Schwyz – as well as the collections centre in Affoltern am Albis – are united under the umbrella of the Swiss National Museum (SNM). The permanent exhibitions at the museums present Swiss history from its beginnings to the present, and give an insight into Swiss identities and the rich tapestry of our country’s history and culture. Temporary exhibitions on current topics add to the experience. The SNM is also responsible for curating the Guild House ‘Zur Meisen’ Zurich and the Museo doganale Cantine di Gandria.

de: Unter dem Dach des Schweizerischen Nationalmuseums sind die drei Museen – Landesmuseum Zürich, Château de Prangins und das Forum Schweizer Geschichte Schwyz – sowie das Sammlungszentrum in Affoltern am Albis vereint. Die Museen präsentieren Schweizer Geschichte von den Anfängen bis heute, und erschliessen – auch mit temporären Ausstellungen zu aktuellen Themen – die schweizerischen Identitäten und die Vielfalt der Geschichte und Kultur unseres Landes.

it: Il Museo nazionale svizzero (MNS) riunisce sotto lo stesso tetto il Museo nazionale Zurigo, il Castello di Prangins e il Forum della storia svizzera Svitto nonché il Centro delle collezioni di Affoltern am Albis. Con le loro mostre i musei presentano la storia della Svizzera dagli inizi ad oggi e valorizzano l’identità svizzera e la varietà storica e culturale del nostro Paese. Le mostre temporanee su temi attuali offrono ulteriori impressioni. Inoltre l’MNS cura la Casa della corporazione «Zur Meisen» Zurigo e il Museo doganale Cantine di Gandria.

de: Schweizerisches Nationalmuseum SNM

en: Swiss National Museum SNM

fr: Musée national suisse MNS

it: Museo nazionale svizzero MNS

political_level: other

de: Schweizerisches Nationalmuseum (SNM)

fr: Musée national suisse (MNS)

en: Swiss National Museum (SNM)

it: Museo nazionale svizzero (MNS)

de: Repräsentative Auswahl aus der Sammlung "Archäologie" des Schweizerischen Nationalmuseums

en: Representative selection from the "Archaeology" collection of the Swiss National Museum

fr: Sélection représentative de la collection " Archéologie " du Musée national suisse

it: Selezione rappresentativa dalla collezione "Archeologia" del Museo nazionale svizzero

value: I14Y DCAT SNM

educ

de: Bildung, Kultur und Sport

en: Education, culture and sport

fr: Éducation, culture et sport

it: Istruzione, cultura e sport

de: Download vom Server media.nationalmuseum.ch

fr: Bilder Archäologie als ZIP Datei

en: Bilder Archäologie als ZIP Datei

it: Bilder Archäologie als ZIP Datei

rm: Bilder Archäologie als ZIP Datei

de: Bilder Archäologie als ZIP Datei

format: ZIP

media_type: application/zip

de: Datensätze Archäologie als CSV Datei

fr: Ensembles de données archéologiques sous forme de fichier CSV

en: Archaeology data sets as CSV file

it: Set di dati archeologici in formato CSV

rm: Datensätze Archäologie als CSV Datei

format: CSV

media_type: text/csv

altsteinzeit

display_name: altsteinzeit

archaeology

display_name: archaeology

archaologie

display_name: archaologie

archeologia

display_name: archeologia

archeologie

display_name: archeologie

art-du-paleolithique

display_name: art-du-paleolithique

art-of-the-paleolithic

display_name: art-of-the-paleolithic

arte-paleolitica

display_name: arte-paleolitica

kunst-des-palaolithikums

display_name: kunst-des-palaolithikums

mesozoic

display_name: mesozoic

mesozoico

display_name: mesozoico

mesozoicum

display_name: mesozoicum

mesozoikum

display_name: mesozoikum

mesozoique

display_name: mesozoique


beliebteste-lehrberufe

de:
Anzahl neue Ausbildungsverhältnisse pro Lehrberuf im Kanton Zug, 2024 bis 2025 ( jeweils per Ende August).

(QUELLE: Kanton Zug, Amt für Berufsbildung)

de: berufsbildung lehrberufe

kanton-zug

de:
Hier veröffentlicht das Team von Open Data Zug von der kantonalen Fachstelle für Daten und Statistik schrittweise offene Behördendaten der kantonalen Verwaltung.

Weitere Informationen unter https://zg.ch/opendata

de: Kanton Zug

en: Canton of Zug

fr: Canton de Zoug

it: Cantone di Zugo

political_level: canton

de: Fachstelle für Daten und Statistik des Kantons Zug

de: Lehrberufe Kanton Zug

title_for_slug: beliebteste-lehrberufe

value: DCAT Harvester Kt. ZG

de: Lehrberufe

format: JSON

media_type: application/json

berufsbildung

display_name: berufsbildung

lehrberufe

display_name: lehrberufe


de: Bundesamt für Raumentwicklung (ARE)

de: Verkehr und Mobilität verursachen eine Reihe von Kosten und Nutzen. Ein Teil davon ist für die Verkehrsteilnehmenden direkt spürbar: als Ausgabe für Benzin und ein Zugbillett oder der Nutzen, mit dem Auto oder dem Zug bequem an den Arbeitsort zu gelangen. Indem Verkehrsteilnehmende für Benzin oder Zugbillette bezahlen, übernehmen sie einen Teil der von ihnen verursachten Kosten. Daneben gibt es Kosten, die zwar durch die Mobilität verursacht werden, sich aber nicht im Preis für die Mobilität niederschlagen. Diese so genannten externen Kosten fallen als Folge von Schäden in der Umwelt, bei Unfällen und bei der Gesundheit an. Getragen werden sie von Dritten, der Allgemeinheit oder zukünftigen Generationen.

en: Transport and mobility result in a range of costs and benefits. Some of these are felt directly by transport users: the costs of petrol or a rail ticket, or the benefit of getting to work conveniently by car or train. By paying for fuel or a ticket, transport users assume a share of the costs that they cause. There are other costs, however. Although these are caused by mobility, they are not reflected in its price. These are known as external costs, and they are environmental and accident and health-related in nature. These costs are borne by third parties, by the general public, or by future generations.

fr: Transport et mobilité engendrent de nombreux coûts et bénéfices, dont une partie est directement perceptible par les usagers. Exemples : le coût de l’essence ou du billet de train ou l’avantage d’arriver confortablement au travail en train ou en voiture. En payant pour l’essence ou pour le billet de train, les usagers assument une partie des coûts qu’ils occasionnent. Mais il y a des coûts qui, bien qu’étant occasionnés par la mobilité, ne se répercutent pas sur son prix. Ils sont appelés coûts externes et surviennent sous forme de dommages causés dans les domaines suivants : environnement, accidents, santé. Ils sont assumés par des tiers, par la collectivité voire par les générations futures.

it: direttamente sugli utenti. Si tratta, ad esempio, dei costi della benzina o di un biglietto ferroviario oppure dei benefici legati alla comodità di raggiungere il proprio posto di lavoro in automobile o in treno. Pagando la benzina o il biglietto ferroviario, gli utenti della mobilità riprendono una parte dei costi da loro stessi occasionati. Vi sono inoltre costi, anche essi riconducibili alla mobilità, che però non si riflettono sui costi della mobilità: sono quei costi definiti esterni, causati dai danni in relazione all'ambiente, agli incidenti e alla salute, che vengono sopportati da terzi, dalla collettività o dalle future generazioni.

de: Ergebnistabellen externe Effekte des Verkehrs

en: Results tables external effects of transport

fr: Tableaux des résultats effets externes des transports

it: Tabelle dei risultati effetti esterni dei trasport

en: external-cost transport

de: externe-kosten verkehr

fr: couts-externes transport

it: costi-esterni trasporti

bundesamt-fur-raumentwicklung-are

fr: L'ARE est le centre de compétences de la Confédération pour les questions liées au développement territorial, à la politique des transports, au développement durable ainsi qu'à la coopération transnationale en matière de territoire.

de: Das ARE ist die Fachbehörde des Bundes für Fragen der räumlichen Entwicklung, für die Verkehrspolitik, die nachhaltige Entwicklung sowie die transnationale Zusammenarbeit in räumlichen Belangen.

en: The ARE is the federal government's centre of excellence for issues concerning spatial development, transport policy, sustainable development and international cooperation in spatial planning matters.

it: L'ARE è l'autorità federale responsabile per le questioni di sviluppo territoriale, politica dei trasporti, sviluppo sostenibile e collaborazione transnazionale in ambito territoriale.

de: Bundesamt für Raumentwicklung ARE

en: Federal Office for Spatial Development ARE

fr: Office fédéral du développement territorial ARE

it: Ufficio federale dello sviluppo territoriale ARE

de: Externe Kosten und Nutzen des Verkehrs

title_for_slug: Ergebnistabellen externe Effekte des Verkehrs

heal

de: Gesundheit

en: Health

fr: Santé

it: Salute

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

tran

de: Verkehr

en: Transport

fr: Transports

it: Trasporti

de: Externe Kosten und Nutzen 2021, nach Verkehrsmittel und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by mean of transport and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes 2021, par moyen de transport et par sous-domaine de coûts, en CHF (valeur courante)

it: Costi e benefici esterni 2021, per mezzo di trasporto e per sottoarea di costo, in CHF (valore corrente)

de: Externe Effekte des Verkehrs  2021: Haupttabelle

en: External effects of transport 2021 : main table

fr: Effets externes des transports 2021: tableau principal

it: Effetti esterni del trasporto 2021: Tabella principale

de: Externe Kosten und Nutzen des Verkehrs 2010-2020, nach Verkehrsmittel und Kostenbereich, in CHF (laufender Wert)

en: Costs and benefits of transport 2010-2020, by mean of transport and cost domain, in CHF (current value)

fr: Coûts et bénéfices des transports 2010-2020, par moyen de transport et domaine de coût, en CHF (valeur courante)

it: Costi e benefici esterni 2010 - 2020, per mezzo di trasporto e per dominio di costo, in CHF (valore corrente)

de: Externe Effekte des Verkehrs  2010 - 2020: Haupttabelle

en: External effects of transport  2010 - 2020: main table

fr: Effets externes des transports 2010 - 2020: tableau principal

it: Effetti esterni del trasporto 2010 - 2020: Tabella principale

de: Externe Kosten und Nutzen des Verkehrs: Sensitivitätsanalysen 2021, nach Verkehrsmittel und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport : sensitivity analyses 2021, by mean of transport and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports: analyses de sensibilité 2021, par moyen de transport et sous-domaine de coût, en CHF (valeur courante)

it: Costi e benefici esterni del trasporto:  Analisi di sensitività 2021, per mezzo di trasporto e per sottodominio di costo, in CHF (valore corrente)

de: Externe Effekte des Verkehrs 2021: Sensitivitätsanalysen

en: External effects of transport 2021: Sensitivity analyses

fr: Effets externes des transports 2021: Analyses de sensibilité

it: Effetti esterni del trasporto 2021: Analisi di sensitività

de: Externe Kosten und Nutzen 2021 pro Fahrzeug-Kilometer, Tonnen-Kilometer oder Personen-Kilometer, nach Verkehrsmittel und Kostenbereich

en: External costs and benefits 2021 per vehicle-kilometer, ton-kilometer or person-kilometer, by transport mean and cost area, in CHF (current value)

fr: Coûts et bénéfices externes 2021 par véhicule-kilomètre, tonne-kilomètre ou personne-kilomètre, par moyen de transport et domaine de coût.

de: Externe Durchschnittskosten und -nutzen 2021 (pro km)

en: Average external costs and benefits 2021 (per km)

fr: Coûts et bénéfices externes moyens 2021 (par km)

it: Costi e benefici esterni medi 2021 (per km)

de: Externe Kosten und Nutzen des Verkehrs 2021, nach Verkehrsmittel, Antriebsart (fossil, elektrisch, Rest) und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by transport mean, drive type (fossil, electric, rest) and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports en 2021, par mode de transport, par type de propulsion (fossile, électrique, reste) et par sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2021 nach Antriebsart

en: External effects of transport 2021 by drive type

fr: Effets externes des transports 2021 par type de propulsion

it: Effetti esterni del trasporto 2021 per sistema di propulsione

de: Externe Kosten und Nutzen des Verkehrs 2021, nach Verkehrsmittel, Kanton und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by transport mean, canton and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports 2021, par moyen de transport, canton et sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2021 nach Kanton

en: External effects of transport 2021 by canton

fr: Effets externes des transports 2021 par canton

it: Effetti esterni del trasporto 2021 per Cantone

de: Kosten der Luftverchmutzung von Verkehr 2021, nach Verkehrsmittel, Raumtyp (städtisch, intermediär, ländlich) und Unterkostenbereich, in CHF (laufender Wert)

en: Air pollution Costs of transport 2021, by transport mean, type of area (urban, intermediate, rural) and cost subarea, in CHF (current value)

fr: Coûts de la pollution de l'air des transports 2021, par moyen de transport, type d'espace (urbain, intermédiaire, rural) et sous-domaine de coût, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2021: Kosten von Luftverschmutzung nach Raumtyp

en: External effects of transport 2021: costs of air pollution by type of area

fr: Effets externes des transports 2021: coûts de la pollution de l'air par type d'espace

it: Effetti esterni del trasporto 2021: costi dell'inquinamento atmosferico per tipo di spazio

de: Externe Kosten und Nutzen des Verkehrs 2021, nach Verkehrsmittel und Kostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by transport mean and cost area, in CHF (current value)

fr: Coûts et bénéfices externes des transports 2021, par moyen de transport et domaine de coût, en CHF (valeur courante)

it: Costi e benefici esterni 2021, per mezzo di trasporto e per dominio di costo, in CHF (valore corrente)

de: Ergebnisse externe Effekte des Verkehrs 2021 - Übersichttabelle CH

en: Results external effects of transport 2021 - Summary table CH

fr: Résultats effets externes des transports 2021 - Tableau résumé CH

it: Risultati effetti esterni del trasporto 2021 - Tabella riassuntiva CH

de: Externe Kosten und Nutzen des Verkehrs 2021, nach Verkehrsmittel, Kostenbereich und Kanton, in CHF (laufender Wert)

en: External costs and benefits of transport 2021, by transport mean, cost area and canton, in CHF (current value)

fr: Coûts et bénéfices externes des transports 2021, par moyen de transport, domaine de coût et canton, en CHF (valeur courante)

it: Costi e benefici esterni 2021, per mezzo di trasporto, per dominio di costo e per cantone, in CHF (valore corrente)

de: Ergebnisse externe Effekte des Verkehrs 2021 - Übersichttabelle nach Kanton

en: Results external effects of transport 2021 - Summary table by canton

fr: Résultats effets externes des transports 2021 - Tableau résumé par canton

it: Risultati effetti esterni del trasporto 2021 - Tabella riassuntiva per cantone

de: Definition der Kategorien auf Deutsch und Französisch von Verkehrsmitteln, Kostenbereiche, Differenzierungen (Antriebsarten, Kantone, Raumtypen) und Sensitivitätsanalysen

en: Definition of categories in German and French of means of transport, cost areas, differentiations (drive types, cantons, types of area) and sensitivity analyses.

fr: Définition des catégories en allemand et français des moyens de transports, domaines de coûts, différenciations (modes de propulsion, cantons, type d'espace) et analyses de sensibilité

it: Definizione delle categorie tedesche e francesi di mezzi di trasporto, dominio di costo, differenziazione (modalità di propulsione, cantoni, tipo di area) e analisi di sensibilità

de: Metadata externe Effekte des Verkehrs

en: Metadata external effects of transport

fr: Metadonnées effets externes des transports

it: Metadatii effetti esterni dei trasport

de: Zeitverlusten aufgrund überlasteter Strassen (Vergleich zwischen tatsächlicher Fahrzeit und Fahrzeit mit Geschwindigkeit in der Nacht); in Fahrzeugstunden und CHF (laufender Wert); nach Fahrzeugkategorie (PW, Lieferwagen, Schwere Nutzfahrzeuge) und Tagestyp (Woche oder Wochenende).

en: Time lost due to overloaded roads (comparison of actual travel times with those measured at night); in vehicle-hours and CHF (current value); by vehicle category (cars, light commercial vehicles, trucks) and type of day (weekdays or weekends).

fr: Temps perdu à cause de la surcharge des routes (comparaison entre les temps de trajet effectifs et ceux avec vitesse mesurée la nuit); en véhicules-heures et CHF (valeur courante) ; par catégorie de véhicule (voitures, véhicules utilitaires légers, poids lourds) et type de jour (semaine ou week-end).

it: Tempo perso a causa del sovraccarico delle strade (confronto tra i tempi di percorrenza effettivi e quelli misurati di notte); in ore-veicolo e CHF (valore corrente); per categoria di veicoli (automobili, veicoli commerciali leggeri, veicoli commerciali pesanti) e tipo di giorno (giorno feriale o weekend).

de: Zeitverlustkosten durch Strassenüberlastung 2019-2023

en: Delay costs due to overloaded roads 2019-2023

fr: Coûts de pertes de temps dues à la surcharge des routes 2019 - 2023

it: Costo del tempo perso a causa di strade sovraccariche 2019-2023

de: Externe Effekte des Verkehrs  2022: Haupttabelle

en: External effects of transport 2022 : main table

fr: Effets externes des transports 2022: tableau principal

it: Effetti esterni del trasporto 2022: Tabella principale

de: Externe Effekte des Verkehrs 2022: Sensitivitätsanalysen

en: External effects of transport 2022: Sensitivity analyses

fr: Effets externes des transports 2022: Analyses de sensibilité

it: Effetti esterni del trasporto 2022: Analisi di sensitività

de: Externe Durchschnittskosten und -nutzen 2022 (pro km)

en: Average external costs and benefits 2022 (per km)

fr: Coûts et bénéfices externes moyens 2022 (par km)

it: Costi e benefici esterni medi 2022 (per km)

de: Externe Effekte des Verkehrs 2022 nach Antriebsart

en: External effects of transport 2022 by drive type

fr: Effets externes des transports 2022 par type de propulsion

it: Effetti esterni del trasporto 2022 per sistema di propulsione

de: Externe Effekte des Verkehrs 2022 nach Kanton

en: External effects of transport 2022 by canton

fr: Effets externes des transports 2022 par canton

it: Effetti esterni del trasporto 2022 per Cantone

de: Ergebnisse externe Effekte des Verkehrs 2022 - Übersichttabelle CH

en: Results external effects of transport 2022 - Summary table CH

fr: Résultats effets externes des transports 2022 - Tableau résumé CH

it: Risultati effetti esterni del trasporto 2022 - Tabella riassuntiva CH

de: Ergebnisse externe Effekte des Verkehrs 2022 - Übersichttabelle nach Kanton

en: Results external effects of transport 2022 - Summary table by canton

fr: Résultats effets externes des transports 2022 - Tableau résumé par canton

it: Risultati effetti esterni del trasporto 2022 - Tabella riassuntiva per cantone

de: Externe Kosten und Nutzen 2023 pro Fahrzeug-Kilometer, Tonnen-Kilometer oder Personen-Kilometer, nach Verkehrsmittel und Kostenbereich

en: External costs and benefits 2023 per vehicle-kilometer, ton-kilometer or person-kilometer, by transport mean and cost area, in CHF (current value)

fr: Coûts et bénéfices externes 2023 par véhicule-kilomètre, tonne-kilomètre ou personne-kilomètre, par moyen de transport et domaine de coût.

de: Externe Durchschnittskosten und -nutzen 2023 (pro km)

en: Average external costs and benefits 2023 (per km)

fr: Coûts et bénéfices externes moyens 2023 (par km)

it: Costi e benefici esterni medi 2023 (per km)

de: Kosten der Luftverchmutzung von Verkehr 2023, nach Verkehrsmittel, Raumtyp (städtisch, intermediär, ländlich) und Unterkostenbereich, in CHF (laufender Wert)

en: Air pollution Costs of transport 2023, by transport mean, type of area (urban, intermediate, rural) and cost subarea, in CHF (current value)

fr: Coûts de la pollution de l'air des transports 2023, par moyen de transport, type d'espace (urbain, intermédiaire, rural) et sous-domaine de coût, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2023: Kosten von Luftverschmutzung nach Raumtyp

en: External effects of transport 2023: costs of air pollution by type of area

fr: Effets externes des transports 2023: coûts de la pollution de l'air par type d'espace

it: Effetti esterni del trasporto 2023: costi dell'inquinamento atmosferico per tipo di spazio

de: Externe Kosten und Nutzen 2023, nach Verkehrsmittel und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2023, by mean of transport and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes 2023, par moyen de transport et par sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs  2023: Haupttabelle

en: External effects of transport 2023 : main table

fr: Effets externes des transports 2023: tableau principal

it: Effetti esterni del trasporto 2023: Tabella principale

de: Externe Kosten und Nutzen des Verkehrs 2023, nach Verkehrsmittel, Antriebsart (fossil, elektrisch, Rest) und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2023, by transport mean, drive type (fossil, electric, rest) and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports en 2023, par mode de transport, par type de propulsion (fossile, électrique, reste) et par sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2023 nach Antriebsart

en: External effects of transport 2023 by drive type

fr: Effets externes des transports 2023 par type de propulsion

it: Effetti esterni del trasporto 2023 per sistema di propulsione

de: Externe Kosten und Nutzen des Verkehrs 2023, nach Verkehrsmittel, Kanton und Unterkostenbereich, in CHF (laufender Wert)

en: External costs and benefits of transport 2023, by transport mean, canton and cost subarea, in CHF (current value)

fr: Coûts et bénéfices externes des transports 2023, par moyen de transport, canton et sous-domaine de coûts, en CHF (valeur courante)

de: Externe Effekte des Verkehrs 2023 nach Kanton

en: External effects of transport 2023 by canton

fr: Effets externes des transports 2023 par canton

it: Effetti esterni del trasporto 2023 per Cantone

de: Externe Effekte des Verkehrs 2023: Sensitivitätsanalysen

en: External effects of transport 2023: Sensitivity analyses

fr: Effets externes des transports 2023: Analyses de sensibilité

it: Effetti esterni del trasporto 2023: Analisi di sensitività

de: Ergebnisse externe Effekte des Verkehrs 2023 - Übersichttabelle CH

en: Results external effects of transport 2023 - Summary table CH

fr: Résultats effets externes des transports 2023 - Tableau résumé CH

it: Risultati effetti esterni del trasporto 2023 - Tabella riassuntiva CH

de: Ergebnisse externe Effekte des Verkehrs 2023 - Übersichttabelle nach Kanton

en: Results external effects of transport 2023 - Summary table by canton

fr: Résultats effets externes des transports 2023 - Tableau résumé par canton

it: Risultati effetti esterni del trasporto 2023 - Tabella riassuntiva per cantone


en: Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable chemistry of metal–organic frameworks. They are of particular interest for gas separation or storage applications, for instance, as methane adsorbents for a vehicular natural gas tank or other portable applications. PPNs are self-assembled from distinct building units; here, we utilize commercially available chemical fragments and two experimentally known synthetic routes to design in silico a large database of synthetically realistic PPN materials. All structures from our database of 18,000 materials have been relaxed with semiempirical electronic structure methods and characterized with Grand-canonical Monte Carlo simulations for methane uptake and deliverable (working) capacity. A number of novel structure–property relationships that govern methane storage performance were identified. The relationships are translated into experimental guidelines to realize the ideal PPN structure. We found that cooperative methane–methane attractions were present in all of the best-performing materials, highlighting the importance of guest interaction in the design of optimal materials for methane storage.

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

psi

capacity: public

en: In Silico Design of Porous Polymer Networks: High Throughput Screening for Methane Storage Materials

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

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

porous-polymer-networks

display_name: porous-polymer-networks

ppn

display_name: ppn

three-dimensional

display_name: three-dimensional


en: Metal-organic frameworks (MOFs) have emerged as versatile materials for applications ranging from gas separation and storage, catalysis, and sensing. The attractive feature of MOFs is that by changing the ligand and/or metal, they can be chemically tuned to perform optimally for a given application. In most, if not all, of these applications one also needs a material that has a sufficient mechanical stability, but our understanding of how changes in the chemical structure influence mechanical stability is limited. In this work, we rationalize how the mechanical properties of MOFs are related to framework bonding topology and ligand structure. We illustrate that the functional groups on the organic ligands can either enhance the mechanical stability through formation of a secondary network of non-bonded interactions, or soften the material by destabilizing the bonded network of a MOF. In addition, we show that synergistic effect of the bonding network of the material and the secondary network is required to achieve optimal mechanical stability of a MOF. The developed molecular insights in this work can be used for systematic improvement of the mechanical stability of the materials by careful selection of the functional groups.

en: Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

marvel

display_name: marvel

mechanical-properties

display_name: mechanical-properties

nanoporous-materials

display_name: nanoporous-materials

stability

display_name: stability


en: This repository contains the PLUMED-2 input files required to generate the data used in the ITRE publications. ITRE is a method to reweight Molecular Dynamics trajectory biased with a history-dependent potential (such as Metadynamics), and calculate unbiased thermodynamic observables. Since it uses the trajectory itself as a proxy of a grid, its scaling does not depend on the dimensionality of the space explored. In addition, thanks to its formulation, it is less affected by out-of-equilibrium points that characterize the early stages of a biased calculation and are usually discarded. Thanks to this feature, it can be used to increase the statistics when evaluating a thermodynamic observable from biased calculation.

en: Iterative unbiasing of quasi-equilibrium sampling

enhanced-sampling

display_name: enhanced-sampling

epfl

display_name: epfl

erc

display_name: erc

molecular-dynamics

display_name: molecular-dynamics

snsf

display_name: snsf

statistical-mechanics

display_name: statistical-mechanics


en: Weyl semimetals are crystals in which electron bands cross at isolated points in momentum space. Associated with each crossing point (or Weyl node) is an integer topological invariant known as the Berry monopole charge. The discovery of new classes of Weyl materials is driving the search for novel properties that derive directly from the Berry charge. The circular photogalvanic effect (CPGE), whereby circular polarized light generates a current whose direction depends on the helicity of the absorbed photons, is a striking example of a macroscopic property that emerges from Weyl topology. Recently, it was predicted that the rate of current generation associated with optical transitions near a Weyl node is proportional to its monopole charge. In Weyl semimetals that retain mirror symmetry the current is strongly suppressed by contributions from energy equivalent nodes of opposite charge. However, when all mirror symmetries are broken, as in chiral Weyl systems, nodes with opposite topological charge are no longer degenerate, opening a window of photon energies where the CPGE derived from the topological band structure can emerge. In this work we report the photon-energy dependence of the CPGE in the chiral Weyl semimetal RhSi. The spectrum reveals a helicity-sensitive response in a low-energy window that closes at 0.65 eV, in quantitative agreement with the bandstucture recently predicted from DFT calculations.

en: Helicity-dependent photocurrents in the chiral Weyl semimetal RhSi

cpge

display_name: cpge

rhsi

display_name: rhsi

thz

display_name: thz

weyl

display_name: weyl


en:
Symmetry is one of the most central concepts in physics, and it is no surprise that it has also been widely adopted as an inductive bias for machine-learning models applied to the physical sciences. This is especially true for models targeting the properties of matter at the atomic scale. Both established and state-of-the-art approaches, with almost no exceptions, are built to be exactly equivariant to translations, permutations, and rotations of the atoms. Incorporating symmetries—rotations in particular—constrains the model design space and implies more complicated architectures that are often also computationally demanding. There are indications that unconstrained models can easily learn symmetries from data, and that doing so can even be beneficial for the accuracy of the model. We demonstrate that an unconstrained architecture can be trained to achieve a high degree of rotational invariance, testing the impacts of the small symmetry breaking in realistic scenarios involving simulations of gas-phase, liquid, and solid water. We focus specifically on physical observables that are likely to be affected—directly or indirectly—by non-invariant behavior under rotations, finding negligible consequences when the model is used in an interpolative, bulk, regime. Even for extrapolative gas-phase predictions, the model remains very stable, even though symmetry artifacts are noticeable. We also discuss strategies that can be used to systematically reduce the magnitude of symmetry breaking when it occurs, and assess their impact on the convergence of observables.

This archive collect the input files, scripts, and data for the paper referenced below. In particular, it contains the trained MLIP for this work, the input files for simulations, the post-processing scripts and their outputs, as well as the plotting scripts and resulting figures. A detailed readme can be found below, and a more detailed one in each subfolder.

The data in this archive is mirrored at https://github.com/sirmarcel/eqt-archive, where issues can be raised and discussed.

en: Probing the effects of broken symmetries in machine learning

equivariance

display_name: equivariance

machine-learning

display_name: machine-learning

water

display_name: water


en: Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of the constant chemical potential molecular dynamics (CμMD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.

en: Molecular mechanism of gas solubility in liquid: constant chemical potential molecular dynamics simulations

constant-chemical-potential-simulations

display_name: constant-chemical-potential-simulations

solution

display_name: solution


en: We elucidate the nature of the electron-phonon interaction in the archetypal hybrid perovskite CH₃NH₃PbI₃ using ab initio many-body calculations and an exactly solvable model. We demonstrate that electrons and holes near the band edges primarily interact with three distinct groups of longitudinal-optical vibrations, in order of importance: the stretching of the Pb-I bond, the bending of the Pb-I-Pb bonds, and the libration of the organic cations. These polar phonons induce ultrafast intraband carrier relaxation over timescales of 6–30 fs and yield polaron effective masses 28% heavier than the bare band masses. These findings allow us to rationalize previous experimental observations and provide a key to understanding carrier dynamics in halide perovskites.

en: Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH₃NH₃PbI₃ from multiphonon Fröhlich coupling

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles-calculations

display_name: first-principles-calculations

perovskite

display_name: perovskite

prace

display_name: prace

semiconductors

display_name: semiconductors


en: We present a scheme to extract the adsorption energy, adsorbate interaction parameter and the saturation coverage from temperature programmed desorption (TPD) experiments. We propose that the coverage dependent adsorption energy can be fit using a functional form including the configurational entropy and linear adsorbate-adsorbate interaction terms. As one example of this scheme, we analyze TPD of CO desorption on Au(211) and Au(310) surfaces. We determine that under atmospheric CO pressure, the steps of both facets adsorb between 0.4-0.9 ML coverage of CO*. We compare this result against energies obtained from five density functionals, RPBE, PBE, PBE-D3, RPBE-D3 and BEEF-vdW. We find that the energies and equilibrium coverages from RPBE-D3 and PBE are closest to the values determined from the TPD. This dataset contains all the DFT calculations run using AiiDA.

en: How to extract adsorption energies, adsorbate-adsorbate interaction parameters, and saturation coverages from temperature programmed desorption experiments

benchmark

display_name: benchmark

catalysis

display_name: catalysis


en:
Selector devices are indispensable components of large-scale nonvolatile memory and neuromorphic array systems. Besides the conventional silicon transistor, two-terminal ovonic threshold switching (OTS) devices with much higher scalability are currently the most industrially favored selector technology. Despite industrial confidence in OTS selectors, current devices rely heavily on intricate control of material stoichiometry and generally suffer from toxic and complex dopants to remedy the intrinsic demerits of the principal functioning materials. Here, we report on a selector with a large drive current density of 34 MA/cm2 and a ~106 high nonlinearity, realized in an environment-friendly and earth-abundant sulfide binary semiconductor, GeS. Both experiments and first-principles calculations have revealed Ge pyramid-dominated network and high density of near-valence band trap states in amorphous GeS. The high drive current capacity is associated with the strong Ge-S covalency and the high nonlinearity could arise from the synergy of the mid-gap traps assisted electronic transition and local Ge-Ge chain growth as well as locally enhanced bond alignment under high electric field. Besides the superior selector function, we have also demonstrated stochastic integrate-and-fire neuron behavior using GeS device, providing an intriguing opportunity for all-chalcogenide neuromorphic electronics.
The source data underlying Figs. 1c-e, Figs. 2a–e, and Figs. 3b, d, f are provided as a Source Data file.

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: Ultrahigh drive current and large selectivity in GeS selector

ges

display_name: ges

ots

display_name: ots

phase-change-memory

display_name: phase-change-memory

selector

display_name: selector


en: While alloy design has practically shown an efficient strategy to mediate two seemingly conflicted performances of writing speed and data retention in phase-change memory, the detailed kinetic pathway of alloy-tuned crystallization is still unclear. Here, we propose hierarchical melt and coordinate bond strategies to solve them, where the former stabilizes a medium-range crystal-like region and the latter provides a rule to stabilize amorphous. The Er0.52Sb2Te3 compound we designed achieves writing speed of 3.2 ns and ten-year data retention of 161 °C. We provide a direct atomic-level evidence that two neighbor Er atoms stabilize a medium-range crystal-like region, acting as a precursor to accelerate crystallization; meanwhile, the essential reason of stabilization originates from the formation of coordinate bonds by sharing lone-pair electrons of chalcogenide atoms with the empty 5d orbitals of Er atoms. The two rules pave the way for the development of storage-class memory with excellent comprehensive performance to achieve next revolutionary technology node.

en: Designing crystallization to tune the performance of phase-change memory: rules of hierarchical melt and coordinate bond

envi

en: Environment

coordinate-bond

display_name: coordinate-bond

er-sb-te

display_name: er-sb-te

experimental

display_name: experimental

hierarchical-melt

display_name: hierarchical-melt


en: We present our resonant X-ray diffraction work to study the antiferromagnetic spin canting perpendicular to the hexagonal planes of the archetypal type-I multiferroic YMnO₃. We find the x-ray diffraction spectral shape at the Mn L2,3 edges change as a function of temperature below TN for this material. Using a combination of phenomenological arguments and computations using the DFT-based FDMNES code, we attribute the difference spectra to be a result of interference of scattered amplitudes from the canted magnetic dipole and higher-order magnetoelectric multipoles.

en: Antiferromagnetic spin canting and magnetoelectric multipoles in h-YMnO₃

dft

display_name: dft

marvel

display_name: marvel

snsf

display_name: snsf


en: The nature of the liquid–solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal growth. Most of the established models for crystal growth are based on macroscopic thermodynamics, neglecting the atomistic nature of the liquid–solid interface. Here, experimental observations and molecular dynamics simulations are employed to identify the 3D nature of an atomic‐scale ordering of liquid Ga in contact with solid GaAs in a nanowire growth configuration. An interplay between the liquid ordering and the formation of a new bilayer is revealed, which, contrary to the established theories, suggests that the preference for a certain polarity and polytypism is influenced by the atomic structure of the interface. The conclusions of this work open new avenues for the understanding of crystal growth, as well as other processes and systems involving a liquid–solid interface.

en: 3D ordering at the liquid–solid polar interface of nanowires

gaas

display_name: gaas

gallium-arsenide

display_name: gallium-arsenide

machine-learning-potential

display_name: machine-learning-potential

molecular-dynamics-simulations

display_name: molecular-dynamics-simulations

nanowire

display_name: nanowire

neural-network-potential

display_name: neural-network-potential

ordering-at-the-interface

display_name: ordering-at-the-interface


en: This record contains the results of the first experimental investigation of the change in the electron dynamics across the topological phase transition from the type-II Weyl semimetal phase of MoTe2 to the trivial phase. By using the capability of time-resolved ARPES to access the unoccupied density of states, we succeed in transiently populating the Weyl points, which are otherwise above the Fermi level and out of the reach of conventional ARPES. We observe a bottleneck in the electron dynamics when the Weyl points annihilate and gaps are opened in the high-temperature trivial phase. This interpretation is supported by the observation that, in the "sister" compound WTe2 the dynamics is not affected by the change in temperature, and it is always much slower, thus reflecting the larger energy separation between the valence and conduction band.

en: Enhanced ultrafast relaxation rate in the Weyl semimetal phase of MoTe2 measured by time- and angle-resolved photoelectron spectroscopy

electron-dynamics

display_name: electron-dynamics

electronic-bands

display_name: electronic-bands

erc

display_name: erc

topological-phase-transition

display_name: topological-phase-transition

type-ii-weyl-semimetal

display_name: type-ii-weyl-semimetal


en: A central goal of condensed matter physics is to understand the rich and diverse electronic and optical properties that emerge as wavelike electrons move through the periodically-arranged atoms in crystalline materials. However, more than 90 years after Bloch derived the functional forms of electronic waves in crystals (now known as Bloch wavefunctions) rapid scattering processes have so far prevented their direct experimental reconstruction. In high-order sideband generation (HSG), electrons and holes generated in semiconductors by a near-infrared (NIR) laser are accelerated to high kinetic energy by a strong terahertz field, and recollide to emit NIR sidebands before they are scattered. Here we reconstruct the Bloch wavefunctions of two types of holes in gallium arsenide wavelengths much longer than the spacing between atoms by experimentally measuring sideband polarizations and introducing an elegant theory that ties those polarizations to quantum interference between different recollision pathways. These Bloch wavefunctions are compactly visualized on the surface of a sphere. Because HSG can, in principle, be observed from any direct-gap semiconductor or insulator, we expect the method introduced in this Article can be used to reconstruct low-energy Bloch wavefunctions in a large class of bulk and nanostructured crystalline materials, and thus enable important new insights into the origin and engineering of electronic and optical properties of condensed matter. This record contains the data and analysis scripts used for these experiments.

en: Reconstruction of Bloch wavefunctions of holes in a semiconductor

bloch-wavefunctions

display_name: bloch-wavefunctions

condensed-matter-physics

display_name: condensed-matter-physics

experimental

display_name: experimental

luttinger-hamiltonian

display_name: luttinger-hamiltonian

non-equilibrium-physics

display_name: non-equilibrium-physics

nonlinear-optics

display_name: nonlinear-optics

terahertz

display_name: terahertz


en: Cif files of relaxed "derived" copper surfaces from Cu2O, Cu2S, Cu3N, and Cu3P using EMT and published in J Gauthier, JH Stenlid, F Abild-Pedersen, M Head-Gordon, AT Bell, ACS Energy Letters, "The role of roughening to enhance selectivity to C2+ products during CO2 electroreduction on copper" (2021). These structures were used to evaluate the effect of roughening on catalytic selectivity of copper in electrochemcial CO2 reduction into valuable products such as fuels and commodity chemicals.

en: Atomic structures of 100nm x 100nm large oxide-, nitride-, sulfide-, and phosphide-derived copper surfaces

atomic-coordinates

display_name: atomic-coordinates

copper

display_name: copper

surface-structure

display_name: surface-structure


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

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

defects

display_name: defects

dft

display_name: dft

electrodes

display_name: electrodes

gates

display_name: gates

intersect

display_name: intersect

oxidation

display_name: oxidation

titanium-nitride

display_name: titanium-nitride


en: Magneto-electric multipoles, which are odd under both space-inversion 𝓘 and time-reversal 𝓣 symmetries, are fundamental in understanding and characterizing magneto-electric materials. However, the detection of these magneto-electric multipoles is often not straightforward as they remain "hidden" in conventional experiments in part since many magneto-electrics exhibit combined 𝓘𝓣 symmetry. In the present work, we show that the anti-symmetric Compton profile is a unique signature for all the magneto-electric multipoles, since the asymmetric magnetization density of the magneto-electric multipoles couples to space via spin-orbit coupling, resulting in an anti-symmetric Compton profile. We develop the key physics of the anti-symmetric Compton scattering using symmetry analysis and demonstrate it using explicit first-principles calculations for two well-known representative materials with magneto-electric multipoles, insulating LiNiPO₄ and metallic Mn₂Au. Our work emphasizes the crucial roles of the orientation of the spin moments, the spin-orbit coupling, and the band structure in generating the anti-symmetric Compton profile in magneto-electric materials.

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: Revealing hidden magneto-electric multipoles using Compton scattering

compton-scattering

display_name: compton-scattering

density-functional-theory

display_name: density-functional-theory

erc

display_name: erc

horizon-europe

display_name: horizon-europe

magneto-electric-multipoles

display_name: magneto-electric-multipoles


en:
This repository has the input files and a guide to recreate the data from "The importance of reference frame for pressure at the liquid-vapour interface" (https://arxiv.org/abs/2107.00499). It requires the Flowmol code to be downloaded and built from https://github.com/edwardsmith999/flowmol (it should work with the latest version but the paper was generated from commit c4a52d434053d676c0281449b0fce7112116fd54 or the persistent version linked to DOI https://doi.org/10.5281/zenodo.4639546). The included README.txt file outlines how to do this. The input files are also included on the Github repository. The summarised data is also included as a Python pickle (summary.p) with scripts to produce all plots from the paper. This data, which shows the profile going through a liquid vapour interface, can be analysed in Python.

The abstract for the article, which explains the importance of this data, is as follows: The local pressure tensor is non-unique, a fact which has generated confusion and debate in the seventy years since the seminal work by Irving Kirkwood. This non-uniqueness is normally attributed to the interaction path between molecules, especially in the interfacial-science community. In this work we reframe this discussion of non-uniqueness in terms of the location, or reference frame, used to measure the pressure. By using a general mathematical description of the liquid-vapour interface, we obtain a reference frame that moves with the interface through time, providing a new insight into the pressure. We compare this instantaneous moving reference frame with the fixed Eulerian one. Through this process, we show the requirement that normal pressure balance at the moving surface is satisfied by surface fluxes, however an additional corrective term based on surface curvature is required for the average pressure in a volume. We make the case that a focus on the path of integration is the cause of much of the confusion in the literature. Using an explicit reference frame with a more general derivation of pressure clarifies some of the issues of uniqueness in the pressure tensor and provides a pressure tensor which is defined at any instant in time and valid away from thermodynamic equilibrium.

envi

en: Environment

flowmol

display_name: flowmol

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation

python-pickle

display_name: python-pickle

software-input-files

display_name: software-input-files


en: Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms ("rattlers"), usually leading to a reduction in thermal conductivity that can be exploited for thermoelectric applications. Here, we leverage the recently introduced Wigner formulation of thermal transport to elucidate the microscopic physics underlying heat conduction in skutterudites, showing that filler atoms can drive a crossover from the Boltzmann to the Wigner regimes of thermal transport, i.e., from particlelike conduction to wavelike tunneling. At temperatures where the thermoelectric efficiency of skutterudites is largest, wavelike tunneling can become comparable to particlelike propagation. We define a Boltzmann deviation descriptor able to differentiate the two regimes and relate the competition between the two mechanisms to the materials' chemistry, providing a design strategy to select rattlers and identify optimal compositions for thermoelectric applications.

en: Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites

marvel

display_name: marvel

phonons

display_name: phonons

thermal-conductivity

display_name: thermal-conductivity

thermoelectrics

display_name: thermoelectrics


en:
The potential profile and the energy level offset of core/shell heterostructured nanocrystals (h-NCs) determine the photophysical properties and the charge transport characteristics of h-NC solids. However, limited material choices for heavy metal-free III-V/II-VI h-NCs pose challenges in comprehensive control of the potential profile. Herein, we present an approach to such control by steering dipole densities at the interface of III-V/II-VI h-NCs. The controllable heterovalency at the interface is responsible for interfacial dipole densities that result in the vacuum-level shift, providing an additional knob for the control of optical and electrical characteristics of h-NCs. The synthesis of h-NCs with atomic precision allows us to correlate interfacial dipole moments with the nanocrystals' photochemical stability and optoelectronic performance.

The description was referred to the abstract of the original paper. All numerical data of the main figures in the articles are included in this data repository.
In particular, each tab of the data file indicates each panel in the main figures.
Please refer to the main research article.

en: Interface polarization in heterovalent core/shell nanocrystals

experimental

display_name: experimental

heterostructured-nanocrystal

display_name: heterostructured-nanocrystal

interface-polarization

display_name: interface-polarization


en: The mapped gaussian process (MGP) force-field used to elucidate the surface alloying of Cu-Zn. The force-field is made based on first-principles data by using machine-learning technique called Gaussian Process as implemented in FLARE package (https://github.com/mir-group/flare). Active and on-the-fly learning were employed to build the database efficiently. The simulation reveals atomistic details of the alloying process, i.e., the incorporation of deposited Zn adatoms to the Cu substrate. The surface alloying is found to start at upper and lower terraces near the step edge, which emphasize the role of steps and kinks in the alloying. The incorporation of Zn at the middle terrace was found at the later stage of the simulation.

en: The mapped gaussian process (MGP) force-field of Cu-Zn surface alloy

cu-zn-surface

display_name: cu-zn-surface

first-principles

display_name: first-principles

machine-learning

display_name: machine-learning

molecular-dynamics

display_name: molecular-dynamics


en:
**Data for Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface**
Jan Weinreich, Anton Römer, Martín Leandro Paleico, and Jörg Behler

53 841 reference structures of alpha brass (less 40 % Zn) with following split
 - 4009 brass clusters
 - 8492 molten brass bulk structures
 - 8964 copper slabs, and 16 878 brass slabs
 - 5377 copper bulk structures
 - 10 121 brass bulk structures have been included.

53 841 total energies and 8 903 340 force components. The ranges of values for the energies and force components to be fitted have a width of about 2 eV/atom and 15 eV/Å, respectively. However, some structures may have slightly higher Zn content as discussed in Fig 3 (https://arxiv.org/abs/2001.10906)

The archive contains an easily usable npz file as well as the original input.data file used to fit the potential energy surface. Additionally a Jupyter notebook describes in great detail how the data was converted to the npz format and how to read the data e.g. for subsequent use with python. In addition an example VASP calculation was added to provide detailed information about how the reference data was calculated with DFT.

DETAILS:
- DFT PB VASP-5.3 target accuracy of the total energy few meV/atom
- Convergence tests with respect to the number of k-points showed that in order to fulfill this criterion a k-point grid of 12 × 12 × 12 is needed for a conventional four-atom copper fcc unit cell with a lattice constant of about 3.63 Å along with a plane wave cutoff energy of 500 eV and projector augmented wave potentials.(61,63)
- Larger systems have been calculated using an adapted k-point grid corresponding to the same k-point density. The Γ-point centered k-point grids have been constructed employing the Monkhorst–Pack scheme. For surface calculations, 4–14 layer slabs with a total vacuum thickness of at least 8 Å have been used.
- In the case of cluster calculations, which have also been treated in a periodic setup, the periodic images of the clusters have been separated by at least 8 Å in all three spatial directions. The convergence of very large clusters with diameters of d ≈ 22 Å, which have been used to include specific atomic environments in the data set, has been extensively tested and we found that using the Γ-point only is sufficient to reach the required convergence level.

en: Properties of α-brass nanoparticles. 1. Neural network potential energy surface

alloys

display_name: alloys

brass

display_name: brass

database

display_name: database

dft

display_name: dft

neural-networks

display_name: neural-networks

potential-energy-surfaces

display_name: potential-energy-surfaces


en: Using vertex-corrected quasiparticle self-consistent GW schemes, we address the electronic structure of two manganese dioxide polymorphs, α-MnO₂ and β-MnO₂. In particular, we determine the fundamental band gaps, the macroscopic dielectric constants, the magnetic moments of the Mn atoms, the band structures and the associated densities of states. Additionally, we obtain the imaginary component of the dielectric function ε₂(𝜔) from the solution of the  Bethe–Salpeter equation. For β-MnO₂, we record overall good agreement when comparing the density of states with XPS/BIS spectra and the dielectric function ε₂(𝜔) with optical response spectra. Applied to α-MnO₂, whose pristine bulk structure is poorly characterized, our work provides a prediction at the same level of theory. The quality of the achieved description is further supported by comparisons with experimental spectra of nanostructured and doped variants. This study demonstrates that state-of the-art GW methods successfully account for key electronic-structure features of MnO₂ polymorphs.

en: Electronic structure of α-MnO₂ and β-MnO₂ through GW with vertex corrections

electronic-structure

display_name: electronic-structure

gw

display_name: gw

manganese-oxide

display_name: manganese-oxide

many-body-perturbation-theory

display_name: many-body-perturbation-theory

vertex-corrections

display_name: vertex-corrections


en:
We propose a variational algorithm to study the real time dynamics of quantum systems as a ground-state problem on quantum devices. The method is based on the original proposal of Feynman and Kitaev to encode time into a register of auxiliary qubits.
We prepare the Feynman-Kitaev Hamiltonian acting on the composed system as a qubit operator and find an approximate ground state using the Variational Quantum Eigensolver. We apply the algorithm to the study of the dynamics of a transverse field Ising chain with an increasing number of spins and time steps, proving a favorable scaling in terms of the number of two qubit gates.
Through numerical experiments, we investigate its robustness against hardware noise, showing that the method can be use to evaluate dynamical properties of quantum systems and detect the presence of dynamical quantum phase transitions by measuring Loschmidt echoes.
The scripts provided implement the algorithm both in Python, using the Qiskit library, and in Julia, using the Yao.jl package.
Moreover, we included the data to reproduce the figures of the manuscript without running the simulations.

en: Variational dynamics as a ground-state problem on a quantum computer

marvel

display_name: marvel

quantum-computing

display_name: quantum-computing

quantum-simulation

display_name: quantum-simulation

real-time-evolution

display_name: real-time-evolution


en: The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related to static correlation error, in approximate density functional theory. The magnetic analog of Koopmans' theorem in density functional theory is also derived. Moving to fractional electron count, the tilted-plane condition is derived, lifting certain assumptions in previous works. This generalization of the flat-plane condition characterizes the total energy surface of a finite system for all values of electron count N and magnetization M. This result is used in combination with tabulated spectroscopic data to show the flat-plane structure of the oxygen atom, among others. We find that derivative discontinuities with respect to electron count sometimes occur at noninteger values. A diverse set of tilted-plane structures is shown to occur in d-orbital subspaces, depending on chemical coordination. General occupancy-based total-energy expressions are demonstrated thereby to be necessarily dependent on the symmetry-imposed degeneracies.

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: Tilted-plane structure of the energy of finite quantum systems

density-functional-theory

display_name: density-functional-theory

static-correlation-error

display_name: static-correlation-error


en: Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals Ti and Al and report the results of an extensive structure prediction study on the ternary titanium-carbon-oxygen (Ti-C-O) and aluminium-carbon-oxygen (Al-C-O) systems. We map out for the first time the full phase stability of Ti-C-O and Al-C-O compounds using first-principles calculations, through simple, effcient and highly parallel random structure searching in conjunction with techniques based on complex network theory. This record contains the crystal structures used to generate our ternary convex hulls for these systems. We provide input files for the CASTEP density-functional theory code, crystallographic '.res' files of the relaxed structures, and CASTEP output files showing atomic positions and forces calculated during relaxation.

materialscloud

en: Materials Cloud

en: Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery

carbonate-minerals

display_name: carbonate-minerals

structure-prediction

display_name: structure-prediction

ternary-systems

display_name: ternary-systems


en: Using first-principles techniques, we study the structural, magnetic, and electronic properties of (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices of varying thickness (n=2,4,6). We find that the properties of the thinnest superlattice (n=2) are similar to the celebrated half-metallic ferromagnetic alloy La2/3Sr1/3MnO₃, with quenched Jahn-Teller distortions. At intermediate thickness (n=4), the a⁻a⁻a⁻ tilting pattern transitions to the a⁻a⁻c⁺ tilting pattern, driven by the lattice degrees of freedom in the LaMnO₃ region. The emergence of the Jahn-Teller modes and the spatial extent needed for their development play a key role in this structural transition. For the largest thickness considered (n=6), we unveil an emergent separation of Jahn-Teller and volume-breathing orders in the ground-state structure with the a⁻a⁻c⁺ tilting pattern, whereas it vanishes in the antiferromagnetic configurations. The ground state of all superlattices is half-metallic ferromagnetic, not affected by the underlying series of structural transitions. Overall, these results outline a thickness-induced crossover between the physical properties of bulk La2/3Sr1/3MnO₃ and bulk LaMnO₃. The dataset includes the fully relaxed atomic positions of the most favorable tilting patterns, as well as the main output files of the electronic structure calculations. Selected files for the density of states are also included.

en: Emergent half-metal with mixed structural order in (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices

envi

en: Environment

dft

display_name: dft

dftu

display_name: dftu

electronic-properties

display_name: electronic-properties

magnetic-properties

display_name: magnetic-properties

oxide-heterostructures

display_name: oxide-heterostructures


en:
The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based super alloys are calculated by using ab initio density functional theory methods. The alloys are in the face centered cubic lattice having 864 atoms and eleven elements: Haynes282 (Ni₄₄₄Cr₂₀₂Co₇₉Al₅₆Ti₂₅Mo₂₅Fe₁₂Mn₃Si₅C₁₂B) and Inconel740 (Ni₃₇₃Cr₂₄₆Co₁₅₃Al₃₃Ti₂₁Nb₆MoFe₆
Mn₃Si₁₇C₅). These multi-component alloys have very complex electronic structure, bonding and partial charge distributions depending on the composition and strength of local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Comparison with more conventional high entropy alloys with equal components are discussed.

en: Ab initio simulation of structure and properties in Ni-based superalloys Haynes282 and Inconel740

effective-charge

display_name: effective-charge


en: In industrial metal forming processes, the generation of datasets for inline and optical quality assessment is expensive and time-consuming. Within the research project SimKI, conventional metal forming plants were digitalized under use of perception-based sensors in combination with a completely redesigned forming tool. The integration of optical quality observation methods connected with a retrofitting approach of the press tool provides the opportunity to generate an information-feedback loop that predicts part defects prior to their occurrence. The SimKI-method additionally combines conventional statistical measurement methods with AI-based defect detection algorithms that are trained by a) generic datasets of a finite-element simulation, b) real component images of a 3D imaging device, and c) a combination of both. The generated datasets are used to accelerate the training of a DNN-based algorithm in order to identify the position and deviation from the agreed quality. The high degree of innovation is based on obtaining real-time component quality information under use of AI-based optical quality assessment, which in turn provides information to the control algorithm of the smart forming tool.

en: Recursive quality optimization of a smart forming tool under use of perception based hybrid datasets for training of a deep neural network

artificial-intelligence

display_name: artificial-intelligence

defect-detection

display_name: defect-detection

gocator

display_name: gocator


en: We present evidence of a strong circular photon drag effect (PDE) in topological insulators (TIs) through the observation of threefold rotationally symmetric helicity-dependent topological photocurrents using THz spectroscopy in epitaxially-grown Bi₂Se₃ with reduced crystallographic twinning. We establish how twinned domains introduce competing nonlinear optical (NLO) responses inherent to the crystal structure that obscure geometry-sensitive optical processes through the introduction of a spurious mirror symmetry. Minimizing the twinning defect reveals strong NLO response currents whose magnitude and direction depend on the alignment of the excitation to the crystal axes and follow the threefold rotational symmetry of the crystal. Notably, photocurrents arising from helical light reverse direction for left/right circular polarizations and maintain a strong azimuthal dependence—a result uniquely attributable to the circular PDE, where the photon momentum acts as an applied in-plane field stationary in the laboratory frame. Our results demonstrate new levels of control over the magnitude and direction of photocurrents in TIs and that the study of single-domain films is crucial to reveal hidden phenomena that couple topological order and crystal symmetries.

en: Emergence of threefold symmetric helical photocurrents in epitaxial low twinned Bi₂Se₃

electronic-structure

display_name: electronic-structure

experimental

display_name: experimental

photon-drag-effect

display_name: photon-drag-effect

spectroscopy

display_name: spectroscopy

terahertz

display_name: terahertz

topological-materials

display_name: topological-materials


en: A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in asymmetric synthesis, truly general catalysts are difficult or expensive to discover via traditional high-throughput screening and are, therefore, rare. Existing computational tools accelerate the evaluation of reaction conditions from a pre-defined set of experiments to identify the most general ones, but cannot generate entirely new catalysts with enhanced substrate breadth. For these reasons, we report an inverse design strategy based on the open-source genetic algorithm NaviCatGA and on the OSCAR database of organocatalysts to simultaneously probe the catalyst and substrate scope and optimize generality as primary target. We apply this strategy to the Pictet–Spengler condensation, for which we curate a database of 820 reactions, used to train statistical models of selectivity and activity. Starting from OSCAR, we define a combinatorial space of millions of catalyst possibilities, and perform evolutionary experiments on a diverse substrate scope that is representative of the whole chemical space of tetrahydro-β-carboline products. While privileged catalysts emerge, we show how genetic optimization can address the broader question of generality in asymmetric synthesis, extracting structure–performance relationships from the challenging areas of chemical space.

en: A genetic optimization strategy with generality in asymmetric organocatalysis as primary target

catalysis

display_name: catalysis

enantioselectivity

display_name: enantioselectivity

generality

display_name: generality

genetic-optimization

display_name: genetic-optimization

machine-learning

display_name: machine-learning

nccr-catalysis

display_name: nccr-catalysis

organic-molecules

display_name: organic-molecules

organocatalysis

display_name: organocatalysis


en: Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Raman spectra can be simulated using atomistic first-principles methods but these are computationally demanding and thus the existing databases of computational Raman spectra are fairly small. We developed an optimized workflow to efficiently calculate the Raman tensors, from which the Raman spectra can be straightforwardly simulated. The workflow was benchmarked and validated by comparison to experiments and previous computational methods for select technologically relevant material systems. Using the workflow, we performed high-throughput calculations for a large set of materials (5099) belonging to many different material classes, and collected the results to a database.

en: High-throughput computation of Raman spectra from first principles

density-functional-theory

display_name: density-functional-theory

high-throughput

display_name: high-throughput

raman-tensors

display_name: raman-tensors


en: The understanding of dynamic process of epitaxial microstructure forming in laser additive manufacturing is of vital importance for achieving products with single crystalline texture. Here, we perform in-situ, real-time synchrotron Laue diffraction experiments to capture the microstructural evolution of nickel-based single-crystal superalloys during rapid laser remelting process. In-situ synchrotron radiation Laue diffraction characterizes the crystal rotation behavior and stray grains formation process. With complementary thermo-mechanical coupled finite element simulation and molecular dynamics simulation, we identify that the crystal rotation is governed by the localized heating/cooling heterogeneity induced deformation gradient, and that the subgrains rotation caused by rapid dislocation movement and complex stress field could be the major mechanism in the generation of granular stray grains at the bottom of the melt pool.

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: Dynamic crystal rocking of nickel-based single crystal superalloy during the epitaxial growth of the additive manufacturing process

in-situ-laue-diffraction

display_name: in-situ-laue-diffraction

laser-remelting

display_name: laser-remelting

microstructural-evolution

display_name: microstructural-evolution

nickel-based-superalloy

display_name: nickel-based-superalloy