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Entries: 1-10  
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Multilevel Approaches within the Local Pair Natural Orbital Framework
Authors: Sparta, Manuel; Retegan, Marius; Pinski, Peter; Riplinger, Christoph; Becker, Ute; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of Chemical Theory and Computation
Volume: 13
Issue / Number: 7
Start Page: 3198
End Page: 3207
Document Type: Article
ID: 734278.0
Differences in the Active Site of Water Oxidation among Photosynthetic Organisms
Authors: Retegan, Marius; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of the American Chemical Society
Volume: 139
Issue / Number: 41
Start Page: 14340
End Page: 14343
Document Type: Article
ID: 735258.0
A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase
Authors: Rokhsana, Dalia; Large, Tao A. G.; Dienst, Morgan C.; Retegan, Marius; Neese, Frank
Date of Publication (YYYY-MM-DD): 2016-07
Title of Journal: Journal of Biological Inorganic Chemistry
Volume: 21
Issue / Number: 4
Start Page: 491
End Page: 499
Document Type: Article
ID: 722497.0
Principles of Natural Photosynthesis
Authors: Krewald, Vera Lucia; Retegan, Marius; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Topics in Current Chemistry
Volume: 371
Start Page: 23
End Page: 48
Document Type: Article
ID: 712893.0
A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding
Authors: Retegan, Marius; Krewald, Vera Lucia; Mamedov, Fikret; Neese, Frank; Lubitz, Wolfgang; Cox, Nicholas; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Chemical Science
Volume: 7
Issue / Number: 1
Start Page: 72
End Page: 84
Document Type: Article
ID: 713288.0
Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst.
Authors: Krewald, Vera Lucia; Retegan, Marius; Neese, Frank; Lubitz, Wolfgang; Pantazis, Dimitrios A.; Cox, Nicholas
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Inorganic Chemistry
Volume: 55
Issue / Number: 2
Start Page: 488
End Page: 501
Document Type: Article
ID: 713879.0
Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet Triplet Emitters for Organic Light-Emitting Diodes
Authors: Ratzke, Wolfram; Schmitt, Lisa; Matsuoka, Hideto; Bannwarth, Christoph; Retegan, Marius; Bange, Sebastian; Klemm, Philippe; Neese, Frank; Grimme, Stefan; Schiemann, Olav; Lupton, John M.; Höger, Sigurt
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Journal of Physical Chemistry Letters
Volume: 7
Issue / Number: 22
Start Page: 4802
End Page: 4808
Document Type: Article
ID: 722722.0
Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications
Authors: Retegan, Marius; Pantazis, Dimitrios A.
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Chemical Science
Volume: 7
Start Page: 6463
End Page: 6476
Document Type: Article
ID: 723852.0
Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions
Authors: Botan, Alexandru; Favela-Rosales, Fernando; Fuchs, Patrick F. J.; Javanainen, Matti; Kanduc, Matej; Kulig, Waldemar; Lamber, Antti; Loison, Claire; Lyubartsev, Alexander; Miettinen, Markus S.; Monticelli, Luca; Maatta, Jukka; Ollila, O. H. Samuli; Retegan, Marius; Rog, Tomasz; Santuz, Hubert; Tynkkynen, Joona
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Journal of Physical Chemistry B
Volume: 119
Issue / Number: 49
Start Page: 15075
End Page: 15088
Document Type: Article
ID: 712788.0
Open Collaboration that uses NMR Data to Judge the Correctness of Phospholipid Glycerol and Head Group Structures in Molecular Dynamics Simulations
Authors: Fuchs, Patrick F. J.; Javanainen, Matti; Lamberg, Antti; Miettinen, Markus S.; Monticelli, Luca; Maatta, Jukka; Ollila, O. H. Samuli; Retegan, Marius; Santuz, Hubert
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Biophysical Journal
Volume: 108
Issue / Number: 2 Suppl. 1
Start Page: 411A
End Page: 411A
Document Type: Article
ID: 712825.0
Entries: 1-10  
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