Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking-Reference-Cited by-同舟云学术

Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking

Published:2021-12-14 Issue:22 Volume:155 Page:224109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Trepte Kai¹^ORCID,Schwalbe Sebastian²^ORCID,Liebing Simon³^ORCID,Schulze Wanja T.²^ORCID,Kortus Jens²^ORCID,Myneni Hemanadhan⁴^ORCID,Ivanov Aleksei V.⁴^ORCID,Lehtola Susi⁵^ORCID

Affiliation:

1. SUNCAT Center for Interface Science and Catalysis, Stanford University, Menlo Park, California 94025, USA

2. Institute of Theoretical Physics, TU Bergakademie Freiberg, D-09599 Freiberg, Germany

3. Joint Institute for Nuclear Research Dubna, Bogoliubov Laboratory of Theoretical Physics, 141980 Dubna, Russia

4. Science Institute and Faculty of Physical Sciences, VR-III, University of Iceland, 107 Reykjavík, Iceland

5. Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA

Funder

Deutsche Forschungsgemeinschaft

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0071796

Reference56 articles.

1. THE ATOM AND THE MOLECULE.

2. The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction

3. Valence-Bond Structures: A New Proposal

4. A Modification of the Lewis-Langmuir Octet Rule

5. Electronic structure of molecules (Linnett, J. W.)

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