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A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors
Authors: Ganyushin, Dmitry; Neese, Frank
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Journal of Chemical Physics
Volume: 138
Sequence Number of Article: 104113
Document Type: Article
ID: 681820.0
Modern first principles view on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions
Authors: Atanasov, Mihail; Ganyushin, Dmitry; Sivalingam, Kantharuban; Neese, Frank
Title of Book: Structure Bonding
Start Page: 149
End Page: 220
Sequence Number of Inbook: 6
Place of Publication: Berlin
Publisher: Springer
Date of Publication (YYYY-MM-DD): 2012-06-13
Document Type: InBook
ID: 634852.0
Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes
Authors: Atanasov, Mihail; Ganyushin, Dmitry; Pantazis, Dimitrios A.; Sivalingam, Kantharuban; Neese, Frank
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Inorganic Chemistry
Volume: 50
Start Page: 7460
End Page: 7477
Document Type: Article
ID: 577105.0
Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches
Authors: Duboc, Carole; Ganyushin, Dmitry; Sivalingam, Kantharuban; Collomb, Marie-Noëlle; Neese, Frank
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: Journal of Physical Chemistry A
Volume: 114
Start Page: 10750
End Page: 10758
Document Type: Article
ID: 526977.0
Entries: 1-4  
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