Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds-Reference-Cited by-同舟云学术

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

Published:2020 Issue:46 Volume:22 Page:27084-27095
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Stepanovic Stepan¹²³⁴⁵,Lai Rui⁶⁷⁸⁹¹⁰,Elstner Marcus¹²³⁴^ORCID,Gruden Maja¹¹¹²¹³^ORCID,Garcia-Fernandez Pablo¹⁴¹⁵¹⁶¹⁷^ORCID,Cui Qiang⁶⁷⁸⁹¹⁰^ORCID

Affiliation:

1. Institute of Physical Chemistry and Institute of Biological Interfaces (IBG-2)

2. Karlsruhe Institute of Technology

3. D-76131 Karlsruhe

4. Germany

5. Institute of Chemistry

6. Departments of Chemistry

7. Physics, Biomedical Engineering

8. Boston University

9. Boston

10. USA

11. University of Belgrade-Faculty of Chemistry

12. 11001 Belgrade

13. Serbia

14. Departamento de Ciencias de la Tierra y Fısica de la Materia Condensada, Universidad de Cantabria

15. Cantabria Campus Internacional, Avenida de los Castros s/n

16. Santander

17. Spain

Abstract

DFTB3+U for transition metal systems.

Funder

Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja

National Institutes of Health

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04694A

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4. Charge-transfer processes in metal complexes enable luminescence and memory functions

5. Publisher Correction: Current status and future directions of multivalent metal-ion batteries

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