Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals-Reference-Cited by-同舟云学术

Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals

Published:2021-03-15 Issue:11 Volume:125 Page:6176-6188
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Massolle Anja¹,Neugebauer Johannes¹^ORCID

Affiliation:

1. Theoretische Organische Chemie, Organisch-Chemisches Institut, and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster Corrensstraße 36, 48149 Münster, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.0c10303

Reference72 articles.

1. Structure–property relationships for metal-free organic magnetic materials

2. Organic radicals, a promising route towards original molecule-based magnetic materials

3. Playing with organic radicals as building blocks for functional molecular materials

4. Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts

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