de: Schlussresultate der regionalen Wahl "Oberengadin", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Engiadin'Ota", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Oberengadin", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Oberengadin", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Oberengadin

rm: Engiadin'Ota

fr: Oberengadin

it: Oberengadin


$oid: OBSOLETE

de: Schlussresultate der regionalen Wahl "Mesocco", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Mesauc", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Mesocco", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Mesocco", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Mesocco

rm: Mesauc

fr: Mesocco

it: Mesocco

de: wahl regional-regionlabelgr

fr: election regional-regionlabelgr

it: elezione regionale-regionlabelgr

standeskanzlei-graubuenden

approval_status: approved

fr: La Chancellerie d’État fournit des données publiques librement accessibles triées sur le volet, qui proviennent du Parlement, du gouvernement et de l’administration et qui portent notamment sur les votations et les élections.

de: Die Standeskanzlei liefert ausgewählte Open Government Daten aus den Bereichen Parlament, Regierung und Verwaltung, insbesondere zu Abstimmungen und Wahlen.

en: The State Chancellery provides selected open government data from parliament, government and administration, particularly on votes and elections.

it: La Cancelleria fornisce dati selezionati dai settori Parlamento, Governo e Amministrazione, concernenti in particolare votazioni ed elezioni, come Open Government Data.

de: Standeskanzlei Graubünden

en: State Chancellery of Grisons

fr: Chancellerie d’État des Grisons

it: Cancelleria dello Stato dei Grigioni

political_level: canton

state: active

type: organization

kanton-graubuenden

capacity: public

de: Formatbeschreibung

en: Formatbeschreibung

fr: Formatbeschreibung

it: Formatbeschreibung

de: Descripziun dal format

en: Descripziun dal format

fr: Descripziun dal format

it: Descripziun dal format

de: Description du format

en: Description du format

fr: Description du format

it: Description du format

de: Descrizione del formato

en: Descrizione del formato

fr: Descrizione del formato

it: Descrizione del formato

type: dataset

key: guid

key: uri

value: GR-Kt - Standeskanzlei - DCAT Harvester

gove

de: Regierung und öffentlicher Sektor

en: Government and public sector

fr: Gouvernement et secteur public

it: Governo e settore pubblico

format: CSV

identifier: csv

media_type: text/csv

format: JSON

identifier: json

media_type: application/json

election

display_name: election

elecziun

display_name: elecziun

elezione

display_name: elezione

plaun-regiunal-regionlabelgr

display_name: plaun-regiunal-regionlabelgr

regional-regionlabelgr

display_name: regional-regionlabelgr

regionale-regionlabelgr

display_name: regionale-regionlabelgr

wahl

display_name: wahl


de: Schlussresultate der regionalen Wahl "Maienfeld", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Maiavilla", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Maienfeld", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Maienfeld", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Maienfeld

rm: Maiavilla

fr: Maienfeld

it: Maienfeld


de: Schlussresultate der regionalen Wahl "Luzein", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Luzein", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Luzein", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Luzein", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Luzein

rm: Luzein

fr: Luzein

it: Luzein


de: Schlussresultate der regionalen Wahl "Lumnezia/Lugnez", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Lumnezia", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Lumnezia/Lugnez", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Lumnezia/Lugnez", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Lumnezia/Lugnez

rm: Lumnezia

fr: Lumnezia/Lugnez

it: Lumnezia/Lugnez


de: Schlussresultate der regionalen Wahl "Küblis", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Küblis", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Küblis", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Küblis", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Küblis

rm: Küblis

fr: Küblis

it: Küblis


de: Schlussresultate der regionalen Wahl "Klosters", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Claustra", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Klosters", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Klosters", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Klosters

rm: Claustra

fr: Klosters

it: Klosters


de: Schlussresultate der regionalen Wahl "Jenaz", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Jenaz", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Jenaz", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Jenaz", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Jenaz

rm: Jenaz

fr: Jenaz

it: Jenaz

de: wahl regional-regionlabelgr

fr: election regional-regionlabelgr

it: elezione regionale-regionlabelgr

standeskanzlei-graubuenden

fr: La Chancellerie d’État fournit des données publiques librement accessibles triées sur le volet, qui proviennent du Parlement, du gouvernement et de l’administration et qui portent notamment sur les votations et les élections.

de: Die Standeskanzlei liefert ausgewählte Open Government Daten aus den Bereichen Parlament, Regierung und Verwaltung, insbesondere zu Abstimmungen und Wahlen.

it: La Cancelleria fornisce dati selezionati dai settori Parlamento, Governo e Amministrazione, concernenti in particolare votazioni ed elezioni, come Open Government Data.


de: Schlussresultate der regionalen Wahl "Ilanz", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Foppa", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Ilanz", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Ilanz", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Ilanz

rm: Foppa

fr: Ilanz

it: Ilanz

de: Standeskanzlei Graubünden

fr: Chancellerie d’État des Grisons

it: Cancelleria dello Stato dei Grigioni

de: Formatbeschreibung

fr: Formatbeschreibung

it: Formatbeschreibung

de: Descripziun dal format

fr: Descripziun dal format

it: Descripziun dal format

de: Description du format

fr: Description du format

it: Description du format


de: Schlussresultate der regionalen Wahl "Fünf Dörfer", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Tschintg Vitgs", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Fünf Dörfer", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Fünf Dörfer", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Fünf Dörfer

rm: Tschintg Vitgs

fr: Fünf Dörfer

it: Fünf Dörfer

de: Descrizione del formato

fr: Descrizione del formato

it: Descrizione del formato

gove

de: Regierung und öffentlicher Sektor

fr: Gouvernement et secteur public

it: Governo e settore pubblico


de: Schlussresultate der regionalen Wahl "Domleschg", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Tumleastga", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Domleschg", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Domleschg", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Domleschg

rm: Tumleastga

fr: Domleschg

it: Domleschg


de: Schlussresultate der regionalen Wahl "Disentis", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Cadi", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Disentis", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Disentis", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Disentis

rm: Cadi

fr: Disentis

it: Disentis


de: Schlussresultate der regionalen Wahl "Davos", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Tavau", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Davos", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Davos", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Davos

rm: Tavau

fr: Davos

it: Davos


de: Schlussresultate der regionalen Wahl "Churwalden", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Churwalden", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Churwalden", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Churwalden", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Churwalden

rm: Churwalden

fr: Churwalden

it: Churwalden

de: wahl regional-regionlabelgr

fr: election regional-regionlabelgr

it: elezione regionale-regionlabelgr

standeskanzlei-graubuenden

fr: La Chancellerie d’État fournit des données publiques librement accessibles triées sur le volet, qui proviennent du Parlement, du gouvernement et de l’administration et qui portent notamment sur les votations et les élections.

de: Die Standeskanzlei liefert ausgewählte Open Government Daten aus den Bereichen Parlament, Regierung und Verwaltung, insbesondere zu Abstimmungen und Wahlen.

it: La Cancelleria fornisce dati selezionati dai settori Parlamento, Governo e Amministrazione, concernenti in particolare votazioni ed elezioni, come Open Government Data.


de: Schlussresultate der regionalen Wahl "Chur", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Cuira", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Chur", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Chur", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Chur

rm: Cuira

fr: Chur

it: Chur

de: Standeskanzlei Graubünden

fr: Chancellerie d’État des Grisons

it: Cancelleria dello Stato dei Grigioni

de: Formatbeschreibung

fr: Formatbeschreibung

it: Formatbeschreibung


de: Schlussresultate der regionalen Wahl "Calanca", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Calanca", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Calanca", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Calanca", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Calanca

rm: Calanca

fr: Calanca

it: Calanca

de: Descripziun dal format

fr: Descripziun dal format

it: Descripziun dal format

de: Description du format

fr: Description du format

it: Description du format


de: Schlussresultate der regionalen Wahl "Brusio", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Brusio", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Brusio", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Brusio", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Brusio

rm: Brusio

fr: Brusio

it: Brusio

de: Descrizione del formato

fr: Descrizione del formato

it: Descrizione del formato

gove

de: Regierung und öffentlicher Sektor

fr: Gouvernement et secteur public

it: Governo e settore pubblico


de: Schlussresultate der regionalen Wahl "Breil/Brigels", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Breil", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Breil/Brigels", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Breil/Brigels", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Breil/Brigels

rm: Breil

fr: Breil/Brigels

it: Breil/Brigels


de: Schlussresultate der regionalen Wahl "Bergün", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Bravuogn", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Bergün", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Bergün", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Bergün

rm: Bravuogn

fr: Bergün

it: Bergün


de: Schlussresultate der regionalen Wahl "Belfort", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Belfort", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Belfort", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Belfort", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Belfort

rm: Belfort

fr: Belfort

it: Belfort

de: wahl regional-regionlabelgr

fr: election regional-regionlabelgr

it: elezione regionale-regionlabelgr

standeskanzlei-graubuenden

fr: La Chancellerie d’État fournit des données publiques librement accessibles triées sur le volet, qui proviennent du Parlement, du gouvernement et de l’administration et qui portent notamment sur les votations et les élections.

de: Die Standeskanzlei liefert ausgewählte Open Government Daten aus den Bereichen Parlament, Regierung und Verwaltung, insbesondere zu Abstimmungen und Wahlen.

it: La Cancelleria fornisce dati selezionati dai settori Parlamento, Governo e Amministrazione, concernenti in particolare votazioni ed elezioni, come Open Government Data.


de: Schlussresultate der regionalen Wahl "Avers", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Avras", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Avers", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Avers", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Avers

rm: Avras

fr: Avers

it: Avers

de: Standeskanzlei Graubünden

fr: Chancellerie d’État des Grisons

it: Cancelleria dello Stato dei Grigioni

de: Formatbeschreibung

fr: Formatbeschreibung

it: Formatbeschreibung


de: Schlussresultate der regionalen Wahl "Alvaschein", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Alvaschagn", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Alvaschein", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Alvaschein", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Alvaschein

rm: Alvaschagn

fr: Alvaschein

it: Alvaschein

de: Descripziun dal format

fr: Descripziun dal format

it: Descripziun dal format

de: Description du format

fr: Description du format

it: Description du format


de: Schlussresultate der regionalen Wahl "Bregaglia", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun regiunala "Bregaglia", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection régionale "Bregaglia", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione regionale "Bregaglia", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Bregaglia

rm: Bregaglia

fr: Bregaglia

it: Bregaglia

de: Descrizione del formato

fr: Descrizione del formato

it: Descrizione del formato

gove

de: Regierung und öffentlicher Sektor

fr: Gouvernement et secteur public

it: Governo e settore pubblico


de: Schlussresultate der kantonalen Wahl "Regierungswahlen 2026", 14. Juni 2026, Graubünden - Grischun - Grigioni, aufgeschlüsselt nach Kandidaten und Gemeinden.

rm: Resultats finals da l'elecziun chantunala "Elecziuns da la Regenza 2026", 14 da zercladur 2026, Graubünden - Grischun - Grigioni, resultats da tut las candidatas e da tut ils candidats tenor vischnancas.

fr: Résultats finaux de l'élection cantonale "Regierungswahlen 2026", 14 juin 2026, Graubünden - Grischun - Grigioni, répartis par municipalités et par candidats.

it: Risultati finali della elezione cantonale "Elezioni del Governo 2026", 14 giugno 2026, Graubünden - Grischun - Grigioni, suddivisi per municipalit e candidati.

de: Regierungswahlen 2026

rm: Elecziuns da la Regenza 2026

fr: Regierungswahlen 2026

it: Elezioni del Governo 2026

de: wahl kantonal

fr: election cantonal

it: elezione cantonale

cantonal

display_name: cantonal

cantonale

display_name: cantonale

kantonal

display_name: kantonal

plaun-chantunal

display_name: plaun-chantunal


aufwandbesteuerung

de:
Steuereinnahmen aus Aufwandbesteuerung (seit 2006) und Anzahl Steuersubjekte (seit 2005), die im Kanton Zug nach Aufwand besteuert werden, 2005 bis 2025.

Gemäss  § 14 Zuger Steuergesetz und Art. 14 Gesetz über die direkte Bundessteuer.

(QUELLE: Kanton Zug, Steuerverwaltung)

de: Aufwandbesteuerung

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

de: Fachstelle für Daten und Statistik des Kantons Zug

title_for_slug: aufwandbesteuerung

value: DCAT Harvester Kt. ZG

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

de: Anzahl Steuersubjekte unter Aufwandbesteuerung.

de: Steuersubjekte

de: Steuereinnahmen aus Aufwandbesteuerung.

de: Steuereinnahmen

de: Steuereinahmen

pauschalbesteuerung

display_name: pauschalbesteuerung


steuerfusse-der-einwohnergemeinden

de:
Steuerfüsse (in Prozent der einfachen Steuer) der Einwohnergemeinden, Bürgergemeinden, Kirchengemeinden und des Kantons Zug,  2007 bis 2026.

(QUELLE: Kanton Zug, Steuerverwaltung)

de: Steuerfüsse

de: steuern finanzen

title_for_slug: steuerfusse-der-einwohnergemeinden

de: Steuerfüsse der Gemeinden

de: Steuerfuss Kanton Zug

finanzen

display_name: finanzen

steuern

display_name: steuern


nachsteuern-und-steuerstrafen

de:
Anzahl Verfügungen und Erträge (Kantonssteuern) aus Nachsteuern und Steuerstrafen im Kanton Zug, 2006 bis 2025.

Konsumationsverfügung: Verzicht auf Steuerstrafe infolge erstmaliger strafloser Selbstanzeige (Art. 175 Abs. 3 bzw. Art. 181a DBG und Art. 204 Abs. 3 bzw. Art. 210*bis StG).

(QUELLE: Kanton Zug, Steuerverwaltung)

de: Nachsteuern und Steuerstrafen

title_for_slug: nachsteuern-und-steuerstrafen

gove

de: Regierung und öffentlicher Sektor

de: Verfügungen zu Nachsteuern und Steuerstrafen

de: Kantonssteuern aus Nachsteuern und Steuerstrafen


en: Ptychographic and tomographic reconstructions of a triblock copolymer soft matter crystal replicated into gold

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.

en: PSI Data Catalog

de: PSI Data Catalog

fr: PSI Data Catalog

it: PSI Data Catalog

political_level: other

de: PSI Open Data Provider

value: DCAT Harvester SciCat

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente


en: Ultrafast magnetism triggered by circularly polarized radiation underpins ultrafast spin control, relevant to future technologies, e.g., opto-spintronics and magnonics. The dynamics are often complicated and intertwined among correlated subsystems, such as electrons, spins, phonons, plasmons, topology, and lattice, due to many-body quantum coupling at ultrafast timescales. Here, we demonstrate light-induced effective magnetic fields generated by selective excitation between non-equidistant Landau quantized states in graphene, a prototypical Dirac material, using circularly polarized pulses. By magnetically tuning the Landau-level transition resonance away from other low-energy excitations, we obtain a clean electrostatically controllable platform and identify the microscopic origin of the light-induced magnetic signals, independent of sublattice coupling. Because different Landau levels carry distinct optical Hall conductivities, direct modification of their occupancies via optical excitations creates transient Faraday rotation signals with dispersive magnetic-field dependence, mirroring the static magneto-optical lineshape. The induced effective magnetic field normalized by the pump electric field exceeds typical reported  values for the inverse Faraday effect of electronic origin. Our results establish a clear microscopic picture of the inverse Faraday effect of electronic origin, which can trigger hierarchical dynamics among correlated sublattices once Landau-level transitions are magnetically tuned to coincide with other low-energy excitations in Dirac systems and related materials.

en: Light-induced effective magnetic fields in Landau quantized graphene


en: Project Abstract: Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable and it can also be obtained from the refined unit cell by a number of computational techniques. In this work we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium and probe center pore volume, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe accessible and occupiable pore volume. We show that unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.

en: Accurate Characterization of the Pore Volume in Microporous Crystalline Materials (Data Download)

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

value: DCAT Harvester Materials Cloud

marvel

display_name: marvel

nanoporous-materials

display_name: nanoporous-materials

pore-volume

display_name: pore-volume

void-fraction

display_name: void-fraction


en: The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid state transformations can be monitored directly by analyzing electron charge densities that are experimentally obtained at high pressure. However, restricting the analysis to the featureless electron density does not reveal the chemical bonding nature and the existence of intermolecular interactions. This shortcoming can be resolved by the use of the DORI (Density Overlap Region Indicator) descriptor, which is capable of detecting simultaneously both covalent patterns and non-covalent interactions from electron density and its derivatives. Using the biscarbonyl[14]annulene crystal under pressure as an example, we demonstrate how DORI can be exploited on experimental electron densities to reveal and monitor changes in electronic structure patterns resulting from molecular compression. A novel approach based on a flood fill type algorithm is proposed for analyzing the topology of the DORI isosurface. This approach avoids the arbitrarily selection of DORI isovalues and provides an intuitive way to assess how compression packing affects covalent bonding in organic solids.

en: DORI reveals the influence of non-covalent interactions on covalent bonding patterns in molecular crystals under pressure

high-pressure

display_name: high-pressure

molecular-scalar-fields

display_name: molecular-scalar-fields

organic-crystals

display_name: organic-crystals

topology

display_name: topology


en: Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic properties of the QSH edge states by means of first-principles calculations performed on realistic models of edge terminations of different stoichiometries. The QSH edge states show a tendency to have complex band dispersions and coexist with topologically trivial edge states. We nevertheless identify two stable edge terminations that allow isolation of a pair of helical edge states within the band gap of TMDs, with monolayer 1T′-WSe2 being the most promising material. We also characterize the finite-size effects in the electronic structure of 1T′-WSe2 nanoribbons. Our results provide guidance to the experimental studies and possible practical applications of QSH edge states in monolayer 1T′-TMDs.

en: Controlling the quantum spin Hall edge states in two-dimensional transition metal dichalcogenides

edge-states

display_name: edge-states

epfl

display_name: epfl

erc

display_name: erc

quantum-spin-hall-effect

display_name: quantum-spin-hall-effect

snsf

display_name: snsf

topological-insulators

display_name: topological-insulators

transition-metal-dichalcogenides

display_name: transition-metal-dichalcogenides


en: Singlet Fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process, however its dependence on crystal packing makes molecular design difficult. In contrast, intramolecular SF (iSF) enables the exploration of tunable bi-chromophoric systems following well-defined structure-property relationships. In this work, we propose a set of parameters to screen conjugated donor-acceptor copolymer candidates with potential iSF behaviour. We focus our analysis on the E(S1)>2E(T1) thermodynamic condition and on the appropriate charge transfer (CT) character of S1. We map the CT character with respect to the frontier molecular orbital (FMO) energies of the constituent monomers, providing a cost-effective protocol for an accelerated screening of promising iSF donor-acceptor pairs, while minimizing the number of computations. These parameters are applied to a chemically diverse, curated library of 81 truncated dimers of synthetically feasible donor-acceptor copolymers. From our dataset, four candidates are flagged for iSF, two of which were previously experimentally reported. This protocol is envisioned to be scaled up for the high-throughput screening of large databases of donor-acceptor dimers for the design and identification of conjugated polymers capable of iSF.

en: Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

da-copolymers

display_name: da-copolymers

dft-computations

display_name: dft-computations

screening-descriptors

display_name: screening-descriptors

singlet-fission

display_name: singlet-fission


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

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

cofs

display_name: cofs

covalent-organic-frameworks

display_name: covalent-organic-frameworks

database

display_name: database

dc

display_name: dc

deliverable-capacities

display_name: deliverable-capacities

gcmc

display_name: gcmc

grand-canonical-monte-carlo

display_name: grand-canonical-monte-carlo

high-throughput

display_name: high-throughput

methane-storage

display_name: methane-storage

nanoporous

display_name: nanoporous

three-dimensional

display_name: three-dimensional


en: 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: Methods based on the second order Møller–Plesset perturbation theory (MP2) and the Random Phase Approximation (RPA) have emerged as practicable and reliable approaches to improve the accuracy of density functional approximations for first principle atomistic simulations. Such approaches are in fact capable to account ab-initio for non-local dynamical electron correlation effects, which play a fundamental role, for example, in the description of non-bonded interactions. To assess the performance of MP2 and RPA for real applications, isobaric-isothermal Monte Carlo simulations have been performed to study the structural properties of bulk liquid water under ambient conditions. The choice of bulk liquid water as benchmark system is motivated by the complicated nature of the intermolecular interactions, where repulsion, polarization, hydrogen bonding and van der Waals forces play an important role and are particularly difficult to reproduce accurately in atomistic models. The results demonstrate the feasibility of such approaches which open the way for further applications.

en: Isobaric-Isothermal Monte Carlo Simulations of Bulk Liquid Water from MP2 and RPA Theory (MC Trajectories Data Download)

envi

en: Environment

bulk-liquid-water

display_name: bulk-liquid-water

isobaric-isothermal-npt

display_name: isobaric-isothermal-npt

monte-carlo-simulations

display_name: monte-carlo-simulations

rpa

display_name: rpa


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

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

epfl

display_name: epfl

koopmans-compliant-functionals

display_name: koopmans-compliant-functionals

orbital-density-dependent-functional

display_name: orbital-density-dependent-functional

self-interaction-correction

display_name: self-interaction-correction

snsf

display_name: snsf


en: ∆9-tetrahydrocannabinol (THC) is the principal psychoactive component of cannabis, and there is an urgent need to build low-cost and portable devices that can detect its presence from breath. Similarly to alcohol detectors, these tools can be used by law enforcement to determine driver intoxication and enforce safer and more regulated use of cannabis. In this work, we propose to use a class of microporous crystals, metal–organic frameworks (MOFs), to selectively adsorb THC that can be later detected using optical, electrochemical, or fluorescence-based sensing methods. We screened computationally more than 5000 MOFs, highlighting the materials that have the largest affinity with THC, as well as the highest selectivity against water, showing that it is thermodynamically feasible for MOFs to adsorb THC from humid breath. We propose and compare different models for THC and different computational protocols to rank the promising materials, also presenting a novel approach to assess the permeability of nonspherical molecules in a porous framework. We identified three adsorption motifs in MOFs with high affinity to THC, which we refer to as "narrow channels", "thick walls" and "parking spots". Therefore, we expect our protocols and our findings to be generalizable for different classes of microporous materials, and also for investigating the adsorption properties of other large molecules that, like THC, have a nonspherical shape.

en: Can metal–organic frameworks be used for cannabis breathalyzers?

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).

cannabis-breathalyzer

display_name: cannabis-breathalyzer

gas-adsorption

display_name: gas-adsorption

metal-organic-frameworks

display_name: metal-organic-frameworks

tetrahydrocannabinol

display_name: tetrahydrocannabinol

thc

display_name: thc


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

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

materialscloud

en: Materials Cloud

binding-energy

display_name: binding-energy

impurities-and-defects

display_name: impurities-and-defects

oxygen-defects

display_name: oxygen-defects


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

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

crystal-structure-prediction

display_name: crystal-structure-prediction

machine-learning

display_name: machine-learning

persistent-homology

display_name: persistent-homology

porous-molecular-crystals

display_name: porous-molecular-crystals


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

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

carbon-magnetism

display_name: carbon-magnetism

cscs

display_name: cscs

graphene-nanoribbon

display_name: graphene-nanoribbon

on-surface-synthesis

display_name: on-surface-synthesis


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

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

density-functional-theory

display_name: density-functional-theory

face-centered-cubic-transition-metals

display_name: face-centered-cubic-transition-metals

generalized-stacking-fault-energies

display_name: generalized-stacking-fault-energies


en: Transition metal dichalcogenides (TMDs) in the 1T polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge-density waves (CDWs) when not too strong. We study from first principles the fermiology and phonon dispersion of three representative single-layer transition metal disulfides with different occupation of the t2g subshell: TaS2 (t1 2g), WS2 (t2 2g), and ReS2 (t3 2g) across a broad range of doping levels. While strong electron-phonon interactions are at the heart of these instabilities, we argue that away from half-filling of the t2g subshell, the doping dependence of the calculated CDW wave vector can be explained from simple fermiology arguments, so that a weak-coupling nesting picture is a useful starting point for understanding. On the other hand, when the t2g subshell is closer to half-filling, we show that nesting is irrelevant, while a real-space strong-coupling picture of bonding Wannier functions is more appropriate and simple bond-counting arguments apply. Our study thus provides a unifying picture of lattice distortions in 1T TMDs that bridges the two regimes, while the crossover between these regimes can be attained by tuning the filling of the t2g orbitals.

en: Unified picture of lattice instabilities in metallic transition metal dichalcogenides

charge-density-wave

display_name: charge-density-wave

chemical-bonding

display_name: chemical-bonding

epfl

display_name: epfl

fermi-surface-nesting

display_name: fermi-surface-nesting

lattice-distortion

display_name: lattice-distortion

phonons

display_name: phonons

susceptibility

display_name: susceptibility

transition-metal-dichalcogenides

display_name: transition-metal-dichalcogenides

wannier-functions

display_name: wannier-functions


en: Full-band atomistic quantum transport simulations based on first principles are employed to assess the potential of band-to-band tunneling field-effect-transistors (TFETs) with a 2-D channel material as future electronic circuit components. We demonstrate that single layer transition metal dichalcogenides (TMDs) are not well-suited for TFET applications. There might, however, exist a great variety of 2-D semiconductors that have not even been exfoliated yet: this work pinpoints some of the most promising candidates among them to realize highly efficient TFETs. Single-layer SnTe, As, TiNBr, and Bi are all found to ideally deliver ON-currents larger than 100 μA/μm at 0.5 V supply voltage and 0.1 nA/μm OFF current value. We show that going from single to multiple layers can boost the TFET performance as long as the gain from a narrowing band gap exceeds the loss from the deteriorating gate control. Finally, a 2-D van der Waals heterojunction TFET is revealed to perform almost as well as the best single-layer homojunction, paving the way for research in optimal 2-D material combinations.

en: Ab initio simulation of band-to-band tunneling FETs with single- and few-layer 2-D materials as channels

envi

en: Environment

ab-initio

display_name: ab-initio

device-simulation

display_name: device-simulation

quantum-transport

display_name: quantum-transport

tfets

display_name: tfets


en: In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like structures. Besides the Schottky barrier height, the transfer length of electrons between metals and 2-D monolayers is a highly relevant parameter. For MoS2, both short (≤30 nm) and long (≥0.5 μm) values have been reported, corresponding to either an abrupt carrier injection at the contact edge or a more gradual transfer of electrons over a large contact area. Here we use ab initio quantum transport simulations to demonstrate that the presence of an oxide layer between a metallic contact and a MoS2 monolayer, for example TiO2 in case of titanium electrodes, favors an area-dependent process with a long transfer length, while a perfectly clean metal-semiconductor interface would lead to an edge process. These findings reconcile several theories that have been postulated about the physics of metal/MoS2 interfaces and provide a framework to design future devices with lower contact resistances.

en: Electron transport through metal/MoS2 interfaces: edge- or area-dependent process?

ab-initio-device-simulations

display_name: ab-initio-device-simulations

contact-physics

display_name: contact-physics

fermi-level-pinning

display_name: fermi-level-pinning

metal-semiconductor-interfaces

display_name: metal-semiconductor-interfaces

transfer-length

display_name: transfer-length


en: Sampling complex free-energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a small number of key collective variables and to introduce a bias potential that is able to favor their fluctuations in order to accelerate sampling. Here, we propose to use machine-learning techniques in conjunction with the recent variationally enhanced sampling method [O. Valsson, M. Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] in order to determine such potential. This is achieved by expressing the bias as a neural network. The parameters are determined in a variational learning scheme aimed at minimizing an appropriate functional. This required the development of a more efficient minimization technique. The expressivity of neural networks allows representing rapidly varying free-energy surfaces, removes boundary effects artifacts, and allows several collective variables to be handled.

en: Neural networks-based variationally enhanced sampling

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).

biomolecules

display_name: biomolecules

crystallization

display_name: crystallization

deep-learning

display_name: deep-learning

enhanced-sampling

display_name: enhanced-sampling

marvel

display_name: marvel

plumed

display_name: plumed

rare-events

display_name: rare-events

silicon

display_name: silicon


en: In this work we characterize  a conjugated polycyclic hydrocarbon containing multiple nonbenzenoid rings and exhibiting negative curvature—the warped nanographene C80H30. The record contains input files to reproduce the calculations discussed in the manuscript and the raw data of the experimental images discussed.

en: Negatively-curved warped nanographene self-assembled on metal surfaces

materialscloud

en: Materials Cloud

ab-initio

display_name: ab-initio

nanographene

display_name: nanographene

scanning-probe-microscopy

display_name: scanning-probe-microscopy


en: The original MD17 dataset (http://quantum-machine.org/datasets/#md-datasets) [Chemiela et al. Sci. Adv. 3(5), e1603015, 2017] contains numerical noise. Thus, any numbers presented from benchmarks on this data are likely flawed. Here, we present a new dataset with negligible numerical noise for benchmarking of forces and energy predictions for molecular dynamics simulations. As the structures are taken from a molecular dynamics simulation (i.e. time series data), they are not guaranteed to be independent samples. This is easily evident from the autocorrelation function for the original MD17 dataset. In short: DO NOT train a model on more than 1000 samples from the revised dataset, and do not train models for more than 50 samples from the original MD17 dataset. Data already published with 50K samples on the original MD17 dataset should be considered meaningless due to this fact and due to the noise in the original data.

en: Revised MD17 dataset

chemistry

display_name: chemistry

energies

display_name: energies

forces

display_name: forces

machine-learning

display_name: machine-learning

molecules

display_name: molecules

noise

display_name: noise


en: First principles the optical response of finite-length armchair-edged graphene nanoribbons (AGNRs) within the framework of many-body perturbation theory. As a result of the explicit inclusion of zigzag extremities, we identify low-energy and low-intensity excitations that are expected to be almost independent of the GNR length. These excitations coexist with bulk-like excitations, which have the same origin as the ones characterizing infinite AGNRs. Our results are used to rationalize termini effects on the optical response of GNRs and to shed light on recent photoluminescence data.

en: Termini effects on the optical properties of graphene nanoribbons

bse

display_name: bse

dft

display_name: dft

graphene-nano-ribbons

display_name: graphene-nano-ribbons

gw

display_name: gw

optical-response

display_name: optical-response


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

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

energy-level-alignment

display_name: energy-level-alignment

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation

nio

display_name: nio

p-type-dssc

display_name: p-type-dssc


en: It has been well established that nitrogen coordinated transition metal, TM-N4-C (TM=Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results obtained using density functional theory calculations vary from one to another, which can lead to controversy. Herein, we assess the accuracy of the theoretical approach using different class of exchange-correlation functionals, i.e., Perdew-Burke-Ernzerhof (PBE) and revised PBE (RPBE), those with the Grimme's semiempirical dispersion correction (PBE+D3 and RPBE+D3), and the Bayesian error estimate functional with the nonlocal correlation (BEEF-vdW) on the reaction energies of oxygen reduction reaction on TM-N4 moieties in graphene and those with OH-termination. We found that the predicted overpotentials using RPBE+D3 are comparable and consistent with those using BEEF-vdW. Our finding indicates that a proper choice of the exchange-correlation functional is crucial to a precise description of the catalytic activity of this system.

en: Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst

density-functional-theory

display_name: density-functional-theory

exchange-correlation-functional

display_name: exchange-correlation-functional

oxygen-reduction-reaction

display_name: oxygen-reduction-reaction

single-atom-catalyst

display_name: single-atom-catalyst


en: Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus unable to take global changes in the electronic structure into account, which result from long-range charge transfer or different charge states. In this work we overcome this limitation by introducing a fourth-generation high-dimensional neural network potential that combines a charge equilibration scheme employing environment-dependent atomic electronegativities with accurate atomic energies. The method, which is able to correctly describe global charge distributions in arbitrary systems, yields much improved energies and substantially extends the applicability of modern machine learning potentials. This is demonstrated for a series of systems representing typical scenarios in chemistry and materials science that are incorrectly described by current methods, while the fourth-generation neural network potential is in excellent agreement with electronic structure calculations.

en: A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer

envi

en: Environment

machine-learning-potentials

display_name: machine-learning-potentials

non-local-charge-transfer

display_name: non-local-charge-transfer

snsf

display_name: snsf


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

erc

display_name: erc

solution

display_name: solution


en: We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of increasing length. Our nearest-neighbor tight-binding calculations indicate that, depending on whether the number of aromatic rings in the functional group is even or odd, the resulting conductance at energies matching the energy levels of the corresponding isolated molecule is either unaffected or reduced by exactly one quantum as compared to the pristine GNR, respectively. Such an even–odd effect is shown to originate from a subtle interplay between the electronic states of the guest molecule that are spatially localized on the binding sites and those of the host nanoribbon. We next generalize our findings by employing more accurate tight-binding Hamiltonians along with density-functional theory calculations and critically discuss the robustness of the observed physical effects against the level of theory adopted. Our work offers a comprehensive understanding of the influence of aromatic molecules bound to the edge of graphene nanoribbons on their electronic transport properties, an issue which is instrumental to the prospective realization of graphene-based chemosensors.

en: Even–odd conductance effect in graphene nanoribbons induced by edge functionalization with aromatic molecules: basis for novel chemosensors

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).

cscs

display_name: cscs

electronic-transport

display_name: electronic-transport

gnr

display_name: gnr

graphene

display_name: graphene

marvel

display_name: marvel

nanoribbon

display_name: nanoribbon

sensor

display_name: sensor


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

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

materialscloud

en: Materials Cloud

artificial-muscle-materials

display_name: artificial-muscle-materials

lignin

display_name: lignin

mechanical-training

display_name: mechanical-training

programmable-actuation

display_name: programmable-actuation

sacrificial-coordination-bonds

display_name: sacrificial-coordination-bonds

self-strengthening

display_name: self-strengthening

strain-adaptive-stiffening

display_name: strain-adaptive-stiffening


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

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

epfl

display_name: epfl

machine-learning

display_name: machine-learning

on-top-pair-density

display_name: on-top-pair-density

snsf

display_name: snsf

strong-electron-correlation

display_name: strong-electron-correlation


en: A computationally efficient workflow for obtaining low-energy tight-binding Hamiltonians for twisted bilayer graphene, obeying both crystal and time-reversal symmetries is presented in this work. The Hamiltonians at the first magic angle are generated using the Slater-Koster approach with parameters obtained by a fit to ab-initio data at larger angles. Low-energy symmetric four-band and twelve-band Hamiltonians are constructed using the Wannier90 software. The advantage of our scheme is that the low-energy Hamiltonians are purely real and are obtained with the maximum-localization procedure to reduce the spread of the basis functions. Finally, we compute extended Hubbard parameters for both models within the constrained random phase approximation (cRPA) for screening, which again respect the symmetries. The workflow is straightforwardly transferable to other twisted multi-layer materials.

en: Four- and twelve-band low-energy symmetric Hamiltonians and Hubbard parameters for twisted bilayer graphene using ab-initio input

crpa

display_name: crpa

erc

display_name: erc

hubbard-parameters

display_name: hubbard-parameters

magic-angle

display_name: magic-angle

slater-koster

display_name: slater-koster

tight-binding

display_name: tight-binding

twisted-bilayer-graphene

display_name: twisted-bilayer-graphene

wannierization

display_name: wannierization


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: Understanding the physical mechanisms behind thermal effects in phosphors is crucial for white light-emitting device (WLEDs) applications, as thermal quenching of their photoluminescence might render them useless. We analyze from first-principles, before and after absorption/emission of light, two chemically close Eu-doped Ba₃Si₆O₁₂N₂ and Ba₃Si₆O₉N₄ crystals for WLEDs. The first one has an almost constant emission intensity with increasing temperature whereas the other one does not. Our results, in which the Eu-5d levels are obtained inside the band gap thanks to the removal of an electron from the 4f⁷ shell, and the atomic neighborhood properly relaxed in the excited state, attributes the above-mentioned experimental difference to an autoionization model of the thermal quenching, based on the energy difference between Eu 5d and the conduction band minimum. Our depleted-shifted 4f method can identify luminescent centers and therefore allows for effective crystal site engineering of luminescent centers in phosphors from first principles.

en: Understanding thermal quenching of photoluminescence in oxynitride phosphors from first principles

ab-initio

display_name: ab-initio

bson

display_name: bson

ceci

display_name: ceci

first-principles

display_name: first-principles

frs-fnrs

display_name: frs-fnrs

oxynitride-phosphors

display_name: oxynitride-phosphors

photoluminescence

display_name: photoluminescence

rare-earth

display_name: rare-earth

thermal-quenching

display_name: thermal-quenching


en: A new implementation of linear-response time-dependent density functional theory (LR-TDDFT) for core level near-edge absorption spectroscopy is discussed. The method is based on established LR-TDDFT approaches to X-ray absorption spectroscopy (XAS) with additional accurate approximations for increased efficiency. We validate our implementation by reproducing benchmark results at the K-edge and showing that spin–orbit coupling effects at the L2,3-edge are well described. We also demonstrate that the method is suitable for extended systems in periodic boundary conditions and measure a favorable sub-cubic scaling of the calculation cost with system size. We finally show that GPUs can be efficiently exploited and report speedups of up to a factor 2.

en: Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems

envi

en: Environment

low-scaling-algorithm

display_name: low-scaling-algorithm

method-development

display_name: method-development

tddft

display_name: tddft

xas

display_name: xas


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

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

berry-phase

display_name: berry-phase

cscs

display_name: cscs

epfl

display_name: epfl

magnetoresistance

display_name: magnetoresistance

marvel

display_name: marvel


en: The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation. When exciting such a condensed system, it is commonly assumed that the ultrafast laser pulse disturbs primarily the electronic order, which in turn destabilizes the atomic structure. Contrary to this conception, we show here that structural destabilization of few atoms causes macroscopic melting of the charge-density wave in 1T-TiSe2. In detail, we use ultrafast pump-probe non-resonant and resonant X-ray diffraction to track the periodic lattice distortion and the electronic charge density wave in 1T-TiSe2 upon optical excitation. We observe a fluence regime in which the periodic lattice deformation is strongly suppressed but the charge density wave related Se 4p orbital order remains mostly intact. Complete melting of both structural and electronic order occurs 4-5 times faster than expected from a purely electronic charge-screening process, strongly suggesting a structurally assisted weakening of excitonic correlations. Our experimental data provides insight on the intricate coupling between structural and electronic order in stabilizing the periodic-lattice-distortion/charge-density-wave state in 1T-TiSe2. The results further show that electron-phonon-coupling can lead to different, energy dependent phase-transition pathways in condensed matter systems, opening new possibilities in the conception of non-equilibrium phenomena at the ultrafast scale.

en: Structural involvement in the melting of the charge density wave in 1T-TiSe2

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).

charge-density-wave

display_name: charge-density-wave

paul-scherrer-institute

display_name: paul-scherrer-institute

snsf

display_name: snsf

transient-x-ray-diffraction

display_name: transient-x-ray-diffraction

xfel

display_name: xfel


en: An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or partial overlap only in the middle region. It relies on the calculation of dynamical matrices from first principles and on their usage in a phonon quantum transport simulator. We observe that vibrations are transferred microscopically from one layer to the other along the overlap region which acts as a filter selecting out the states that can pass through it. Our work emphasizes the possibility of engineering heat flows at the nanoscale by carefully selecting the TMD monolayers that compose vdWMs.

en: Ab initio modeling of thermal transport through van der Waals materials

materialscloud

en: Materials Cloud

thermal-properties

display_name: thermal-properties

transition-metal-dichalcogenides

display_name: transition-metal-dichalcogenides

van-der-waals-materials

display_name: van-der-waals-materials


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

coordinate-bond

display_name: coordinate-bond

er-sb-te

display_name: er-sb-te

experimental

display_name: experimental

hierarchical-melt

display_name: hierarchical-melt

phase-change-memory

display_name: phase-change-memory


en: Materials for high-temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography, and thermodynamics of a promising class of refractory alloys containing aluminum. Accurate first-principles calculations, cluster expansion models, and statistical mechanics techniques are employed to rigorously analyze precipitation in a prototypical senary Al-Nb-Ta-Ti-V-Zr alloy. Finite-temperature calculations reveal a strong tendency for aluminum to segregate to a single sublattice at elevated temperatures. Precipitate and matrix compositions computed with our ab-initio model are in excellent agreement with previous experimental measurements (Soni et al., 2020). Surprisingly, conventional B2-like orderings are found to be both thermodynamically and mechanically unstable in this alloy system. Complex anti-site defects are essential to forming a stable ordered precipitate. Our calculations reveal that the instability of B2 compounds can be related to a simple electron counting rule across all binary alloys formed by elements in groups 4,5, and 6. The results of this study provide viable routes toward designing high-temperature materials for deployment in extreme environments.

en: First-principles thermodynamics of precipitation in aluminum-containing refractory alloys

ab-initio

display_name: ab-initio

alloy-theory

display_name: alloy-theory

cluster-expansion

display_name: cluster-expansion

phase-stability

display_name: phase-stability

precipitation

display_name: precipitation


en: Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain the proper balance between the black-box nature of ML frameworks and the physics of the target properties. One of the most appealing quantum-chemical properties for regression models is the electron density, and some of us recently proposed a transferable and scalable model based on the decomposition of the density onto an atom-centered basis set. The decomposition, as well as the training of the model, is at its core a minimization of some loss function, which can be arbitrarily chosen and may lead to results of different quality. Well-studied in the context of density fitting (DF), the impact of the metric on the performance of ML models has not been analyzed yet. In this work, we compare predictions obtained using the overlap and the Coulomb repulsion metrics for both the decomposition and training. As expected, the Coulomb metric used as both the DF and ML loss functions leads to the best results for the electrostatic potential and dipole moments. The origin of this difference lies in the fact that the model is not constrained to predict densities that integrate to the exact number of electrons N. Since an a posteriori correction for the number of electrons decreases the errors, we proposed a modification of the model where N is included directly into the kernel function, which allowed to lower the errors on the test and out-of-sample sets.

en: Impact of quantum-chemical metrics on the machine learning prediction of electron density

correction-number-of-electrons

display_name: correction-number-of-electrons

epfl

display_name: epfl

erc

display_name: erc

machine-learning

display_name: machine-learning

quantum-chemical-metrics

display_name: quantum-chemical-metrics


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.

en: Revealing hidden magneto-electric multipoles using Compton scattering

compton-scattering

display_name: compton-scattering

density-functional-theory

display_name: density-functional-theory

horizon-europe

display_name: horizon-europe

magneto-electric-multipoles

display_name: magneto-electric-multipoles


en: Neural network (NN) force fields can predict potential energy surfaces with high accuracy and speed compared to electronic structure methods typically used to generate their training data. However, NN predictions are well-defined only for points close to the training domains, and may exhibit poor results during extrapolation. Uncertainty quantification methods can detect geometries for which predicted errors are high, but sampling regions of high uncertainty requires a thorough exploration of the phase space, often using expensive simulations. Our work uses automatic differentiation to sample atomistic configurations by balancing thermodynamic accessibility and uncertainty quantification without using molecular dynamics simulations. This dataset provides the atomistic data used to train the NN potentials for the ammonia, alanine dipeptide, and zeolite-molecule systems. For all materials, geometries, energies, and forces are provided. The ammonia and zeolite systems were computed using density functional theory calculations, while the alanine dipeptide dataset was generated using molecular dynamics simulations with the OPLS force field.

en: Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

envi

en: Environment

molecular-dynamics

display_name: molecular-dynamics

zeolites

display_name: zeolites


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.

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:
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: Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between electronic excitation and solvent polarization. Despite extensive experimental investigations, a full picture of the charge-transfer-to-solvent dynamics has remained elusive. Here, we visualise the intricate interplay between the dynamics of the electron and the solvent polarization occurring in this process. Through the combined use of ab initio molecular dynamics and machine learning methods, we investigate the structure, dynamics and free energy as the excited electron evolves through the charge-transfer-to-solvent process, which we characterize as a sequence of states denoted charge-transfer-to-solvent, contact-pair, solvent-separated, and hydrated electron states, depending on the distance between the iodine and the excited electron. Our assignment of the charge-transfer-to-solvent states is supported by the good agreement between calculated and measured vertical binding energies. Our results reveal the charge transfer process in terms of the underlying atomic processes and mechanisms.

en: Dynamics of the charge transfer to solvent process in aqueous iodide

materialscloud

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

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

ab-initio

display_name: ab-initio


en: We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schrödinger equation as an integral equation relying heavily on convolutions. The solver supports different types of exchange-correlation functionals including screened and long-range corrected hybrids. We implement a new method for treating range separation based on the complementary error function kernel. The present tool is applied in spin-restricted non-relativistic total energy calculations of atoms. A comparison with ultra-precise reference data[Cinal, JOMC 58, 1571 (2020)] shows a 14-digit agreement for Hartree-Fock results. We provide further benchmark data obtained with 5 different exchange-correlation functionals: VWN5 (the local-density approximation), PBE (the generalized gradient approximation), PBE0 and B3LYP (hybrids with a Fock exchange) and LC-BLYP (hybrid with a long-range corrected exchange).

en: Total energies of atoms from integral-equation radial solver

materialscloud

en: Materials Cloud

atoms

display_name: atoms

hartree-fock

display_name: hartree-fock

high-precision

display_name: high-precision

hybrids

display_name: hybrids


en: Here, we develop a self-assembly technique to synthesize 1-nm-thick rutile-structured high-entropy oxides (RuIrFeCoCrO₂) from naked metal ions assembly and oxidation at air-molten salt interface. The RuIrFeCoCrO₂ only requires an overpotential of 185 mV at 10 m A cm⁻² and maintains the high activity for over 1000 hours in an acidic electrolyte via the adsorption evolution mechanism. In this dataset, we calculated the desolvation coefficient (D) of various cations in aqueous solution and molten salt. In molten salt, the corresponding D for metal ions is higher by several orders of magnitude compared to that in water, which allows metal ions to become freely moving ions. We also conducted DFT calculations to gain insight to the structural stability and reaction mechanism of this HEO. The results show that the reaction mechanism changes from LOM (RuO₂) to AEM (RuIrFeCoCrO₂).

en: Atomically thin high-entropy oxides via naked metal ion self-assembly for proton exchange membrane electrolysis

dft

display_name: dft

electrocatalysis

display_name: electrocatalysis

high-entropy-oxides

display_name: high-entropy-oxides


en: Alloys based on lanthanum phosphate (LaPO₄) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of these alloys, it is essential to comprehensively understand the fundamental physics governing their heat conduction. Here, we employ the Wigner formulation of thermal transport in conjunction with first-principles calculations to elucidate how the interplay between anharmonicity and compositional disorder determines the thermal properties of La1-xGdxPO₄ alloys, and discuss the fundamental physics underlying the emergence and coexistence of particle-like and wave-like heat-transport mechanisms. Our predictions for microscopic vibrational properties (temperature-dependent Raman spectrum) and for macroscopic thermal conductivity are validated against experiments. Finally, we leverage these findings to devise strategies to optimize the performance of thermal barrier coatings.

en: First-principles characterization of thermal conductivity in LaPO₄-based alloys

alloys

display_name: alloys

anharmonicity-and-disorder

display_name: anharmonicity-and-disorder

first-principles

display_name: first-principles

thermal-barrier-coating

display_name: thermal-barrier-coating

thermal-transport

display_name: thermal-transport


en: In this paper, we present a workflow that is designed to work without manual intervention to efficiently predict, by using molecular simulations, the thermodynamic data that is needed to design a carbon capture process. We developed a procedure that does not rely on fitting of the adsorption isotherms. From molecular simulations, we can obtain accurate data for both, the pure component isotherms as well as the mixture isotherms. This allowed us to make a detailed comparison of the different methods to predict the mixture isotherms. All approaches rely on an accurate description of the pure component isotherms and a model to predict the mixture isotherms. As we are interested in low CO₂ concentrations, it is essential that these models correctly predict the low pressure limit, i.e., give a correct description of the Henry regime. Among the equations that describe this limit correctly, the dual-site Langmuir (DSL) model is often used for the pure components and the extended DSL (EDSL) for the mixtures. An alternative approach, which avoids describing the pure component isotherms with a model, is to numerically integrate the pure component isotherms in the context of IAST.  In this work we compare these two methods. In addition, we show that the way these data are fitted for DSL can significantly impact the ranking of materials, in particular for capture processes with low concentration of CO₂ in the feed stream.

en: A robust framework for generating adsorption isotherms to screen materials for carbon capture

dual-site-langmuir-dsl

display_name: dual-site-langmuir-dsl

ideal-adsorbed-solution-theory-iast

display_name: ideal-adsorbed-solution-theory-iast

metal-organic-frameworks-mofs

display_name: metal-organic-frameworks-mofs

temperature-swing-adsorption-tsa

display_name: temperature-swing-adsorption-tsa