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Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d–f Electron Compounds

; ; ; ;

In
Journal of chemical theory and computation : JCTC

ImpressumWashington, DC : [Verlag nicht ermittelbar]

ISSN1549-9626

Published January 7, 2026

Online
DOI: 10.1021/acs.jctc.5c01406

DOI: 10.18154/RWTH-2026-00790
URL: https://publications.rwth-aachen.de/record/1026285/files/1026285.pdf

Einrichtungen

  1. Lehrstuhl für Theorie und computergestützte Modellierung von Energiematerialien (526810)
  2. JARA-CSD (Center for Simulation and Data Science) (080031)
  3. Fachgruppe Materialwissenschaft und Werkstofftechnik (520000)


Thematische Einordnung (Klassifikation)
DDC: 610

OpenAccess:
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Dokumenttyp
Journal Article

Format
online

Sprache
English

Anmerkung
Peer reviewed article

Externe Identnummern
WOS Core Collection: WOS:001656037200001
SCOPUS: SCOPUS:2-s2.0-105028793012

Interne Identnummern
RWTH-2026-00790
Datensatz-ID: 1026285

Beteiligte Länder
Germany, Switzerland

Lizenzstatus der Zeitschrift

 GO

Medline ; Creative Commons Attribution CC BY 4.0 ; OpenAccess ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection
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526810
080031
520000
 Record created 2026-01-20, last modified 2026-03-02
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