Crossmark

Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+<i>U</i> model on nickel coordination compounds

Crossref DOI link: https://doi.org/10.1039/D0CP04694A

Published Online: 2020

Update policy: https://doi.org/10.1039/rsc_crossmark_policy

Authors

Stepanovic, Stepan

Lai, Rui

Elstner, Marcus https://orcid.org/0000-0002-3255-306X
Gruden, Maja https://orcid.org/0000-0002-0746-5754
Garcia-Fernandez, Pablo https://orcid.org/0000-0002-4901-0811
Cui, Qiang https://orcid.org/0000-0001-6214-5211
Funding

Funding for this research was provided by:

Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja (451-03-68/2020-14/200026, 451-03-68/2020-14/200168)

National Institutes of Health (R01-GM106443)

Ministerio de Economía y Competitividad (2018-096955-B-C41)
License Information

Accepted Manuscript valid from 2021-11-16
More Information

SIMILARITY CHECK

: This document is Similarity Check deposited

RELATED DATA

: Supplementary Information

IDENTIFIERS

: Marcus Elstner (ORCID)

: Maja Gruden (ORCID)

: Pablo Garcia-Fernandez (ORCID)

: Qiang Cui (ORCID)

PEER REVIEW METHOD

: Single-blind

PUBLICATION HISTORY

: Received 6 September 2020; Accepted 16 November 2020; Accepted Manuscript published 16 November 2020; Advance Article published 21 November 2020; Version of Record published 7 December 2020

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