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Entries: 1-8  
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Bio-inspired thiolate metal complexes structural, spectroscopic and redox properties, reactivity
Authors: Gennari, Marcello; Brazzolotto, Deborah; Orio, Maylis; Neese, Frank; van Gastel, Maurice; DeBeer, Serena; Pecaut, Jacques; Duboc, Carole
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Journal of Biological Inorganic Chemistry
Volume: 19
Issue / Number: Suppl. 2
Start Page: S731
End Page: S732
Document Type: Article
ID: 704024.0
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
Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism
Authors: Pantazis, Dimitrios A.; Krewald, Vera; Orio, Maylis; Neese, Frank
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: Dalton Transactions
Volume: 39
Start Page: 4959
End Page: 4967
Document Type: Article
ID: 528692.0
Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core: Synthesis, Physical Characterization, and Quantum Chemical, Modeling of Its Magnetic Properties
Authors: Baffert, Carole; Orio, Maylis; Pantazis, Dimitrios A.; Duboc, Carole; Blackman, Allan G.; Blondin, Gènevieve; Neese, Frank; Deronzier, Alan; Collomb, Marie-Noëlle
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Inorganic Chemistry
Volume: 48
Start Page: 10281
End Page: 10288
Document Type: Article
ID: 453058.0
Density functional theory
Authors: Orio, Maylis; Pantazis, Dimitrios A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Photosynthesis Research
Volume: 102
Start Page: 443
End Page: 453
Document Type: Article
ID: 460489.0
Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory
Authors: Orio, Maylis; Pantazis, Dimitrios A.; Petrenko, Taras; Neese, Frank
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Inorganic Chemistry
Volume: 48
Start Page: 7251
End Page: 7260
Document Type: Article
ID: 461169.0
A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II
Authors: Pantazis, Dimitrios A.; Orio, Maylis; Petrenko, Taras; Zein, Samir; Bill, Eckhard; Lubitz, Wolfgang; Messinger, Johannes; Neese, Frank
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Chemistry A European Journal
Volume: 15
Start Page: 5108
End Page: 5123
Document Type: Article
ID: 461238.0
Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties
Authors: Pantazis, Dimitrios A.; Orio, Maylis; Petrenko, Taras; Zein, Samir; Lubitz, Wolfgang; Messinger, Johannes; Neese, Frank
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Physical Chemistry Chemical Physics
Volume: 11
Issue / Number: 31
Start Page: 6788
End Page: 6798
Document Type: Article
ID: 461239.0
Entries: 1-8  
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