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Entries: 1-10  
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How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II
Authors: Beckwith, Martha A.; Ames, William M.; Vila, Fernando D.; Krewald, Vera Lucia; Pantazis, Dimitrios A.; Mantel, Claire; Pecaut, Jacques; Gennari, Marcell; Duboc, Carole; Collomb, Marie-Noelle; Yano, Junko; Rehr, John J.; Neese, Frank; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Journal of the American Chemical Society
Volume: 137
Issue / Number: 40
Start Page: 12815
End Page: 12834
Document Type: Article
ID: 712718.0
Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations
Authors: Gerey, Bertrand; Gennari, Marcello; Goure, Eric; Pecaut, Jacques; Blackman, Allan; Pantazis, Dimitrios A.; Neese, Frank; Molton, Florian; Fortage, Jerome; Duboc, Carole; Collomb, Marie-Noelle
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Dalton Transactions
Volume: 44
Issue / Number: 28
Start Page: 12757
End Page: 12770
Document Type: Article
ID: 712829.0
Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems
Authors: Martin-Diaconescu, Vlad; Gennari, Marcello; Gerey, Bertrand; Tsui, Emily; Kanady, Jacob; Tran, Rosalie; Pecaut, Jacques; Maganas, Dimitrios; Krewald, Vera Lucia; Goure, Eric; Duboc, Carole; Yano, Junko; Agapie, Theodor; Collomb, Marie-Noelle; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Inorganic Chemistry
Volume: 54
Issue / Number: 4
Start Page: 1283
End Page: 1292
Document Type: Article
ID: 712917.0
A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit
Authors: Retegan, Marius; Collomb, Marie-Noëlle; Neese, Frank; Duboc, Carole
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Physical Chemistry Chemical Physics
Volume: 15
Start Page: 223
End Page: 234
Document Type: Article
ID: 682113.0
Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal-Ligand Interactions in Coordination Compounds
Authors: Römelt, Michael; Beckwith, Martha A.; Duboc, Carole; Collomb, Marie-Noëlle; Neese, Frank; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2012-06-13
Title of Journal: Inorganic Chemistry
Volume: 51
Start Page: 680
End Page: 687
Document Type: Article
ID: 634592.0
Manganese K ßX-ray Emission Spectroscopy As a Probe of Metal-Ligand Interactions
Authors: Beckwith, Martha A.; Römelt, Michael; Collomb, Marie-Noëlle; DuBoc, Carole; Weng, Tsu-Chien; Bergmann, Uwe; Glatzel, Pieter; Neese, Frank; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Inorganic Chemistry
Volume: 50
Start Page: 8397
End Page: 8409
Document Type: Article
ID: 577106.0
Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon +I and +III Oxidation States for the Nickel Ion: An Experimental and Computational Study
Authors: Gennari, Marcello; Orio, Maylis; Pecaut, Jacques; Bothe, Eberhard; Neese, Frank; Collomb, Marie-Noëlle; Duboc, Carole
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Inorganic Chemistry
Volume: 50
Start Page: 3707
End Page: 3716
Document Type: Article
ID: 577511.0
Experimental and Computational Investigation of Thiolate Alkylation in NiII and ZnII Complexes: Role of the Metal on the Sulfur Nucleophilicity
Authors: Gennari, Marcello; Retegan, Marius; DeBeer, Serena; Pecaut, Jaques; Neese, Frank; Collomb, Marie-Noëlle; Duboc, Carole
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Inorganic Chemistry
Volume: 50
Start Page: 10047
End Page: 10055
Document Type: Article
ID: 577538.0
A Fully Delocalized Mixed-Valence Bis-μ(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological CuA Center
Authors: Gennari, Marcello; Pecaut, Jaques; DeBeer, Serena; Neese, Frank; Collomb, Marie-Noëlle; Duboc, Carole
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Angewandte Chemie
Volume: 123
Issue / Number: 25
Start Page: 5780
End Page: 5784
Document Type: Article
ID: 577543.0
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: 1-10  
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