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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


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


Application of X-ray Absorption (XAS) and Emission (XES) Spectroscopies to the Calcium Centers of PSII Oxygen Evolving Complex Structural Analogs
Authors: Martin-Diaconescu, Vlad; DeBeer, Serena; Gennari, Marcello; Gerey, B.; Duboc, Carole; Collomb, Marie; Tsui, E.; Kanady, J.; Agapie, Theodor; Tran, R.; Yano, Junko; Pecaut, Jacques
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Journal of Biological Inorganic Chemistry
Volume: 19
Issue / Number: Suppl. 1
Start Page: S498
End Page: S498
Document Type: Article
ID: 708638.0


The Protonation States of Oxo-Bridged MnIV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy
Authors: Krewald, Vera; Lassalle-Kaiser, Benedikt; Boron, Thaddeus T.; Pollock, Christopher J.; Kern, Jan; Beckwith, Martha A.; Yachandra, Vittal K.; Pecoraro, Vincent L.; Yano, Junko; Neese, Frank; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Inorganic Chemistry
Volume: 52
Start Page: 12904
End Page: 12914
Document Type: Article
ID: 681952.0


Experimental and Computational X-ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged Mn-IV Dimers Relevant to Redox-Active Metalloproteins.
Authors: Lassalle-Kaiser, Benedikt; Boron, Thaddeus T.; Krewald, Vera; Kern, Jan; Beckwith, Martha A.; Delgado-Jaime, Mario Ulises; Schroeder, Henning; Alonso-Mori, Roberto; Nordlund, Dennis; Weng, Tsu-Chien; Sokaras, Dimosthenis; Neese, Frank; Bergmann, Uwe; Yachandra, Vittal K.; DeBeer, Serena; Pecoraro, Vincent L.; Yano, Junko
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Inorganic Chemistry
Volume: 52
Issue / Number: 22
Start Page: 12915
End Page: 12922
Document Type: Article
ID: 682079.0


Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation
Authors: Lassalle-Kaiser, Benedikt; Hureau, Christelle; Pantazis, Dimitrios A.; Pushkar, Yulia; Guillot, Régis; Yachandra, Vittal K.; Yano, Junko; Neese, Frank; Anxolabehere-Mallart, Elodie
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: Energy & Environmental Science
Volume: 3
Start Page: 924
End Page: 938
Document Type: Article
ID: 528117.0


X-ray Emission Spectroscopy To Study Ligand Valence Orbitals in Mn Coordination Complexes
Authors: Smolentsev, Grigory; Soldatov, Alexander V.; Messinger, Johannes; Merz, Kathrin; Weyhermüller, Thomas; Bergmann, Uwe; Pushkar, Yulia; Yano, Junko; Yachandra, Vittal K.; Glatzel, Pieter
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Journal of the American Chemical Society
Volume: 131
Start Page: 13161
End Page: 13167
Document Type: Article
ID: 463696.0


High-resolution structure of the photosynthetic Mn4Ca catalyst from X-ray spectroscopy
Authors: Yano, Junko; Kern, Jan; Pushkar, Yulia; Sauer, Kenneth; Glatzel, Pieter; Bergmann, Uwe; Messinger, Johannes; Zouni, Athina; Yachandra, Vittal K.
Date of Publication (YYYY-MM-DD): 2008-03-27
Title of Journal: Philosophical Transactions of the Royal Society B-Biological Sciences
Volume: 363
Issue / Number: 1494
Start Page: 1139
End Page: 1147
Document Type: Article
ID: 405255.0


Focusing the view on nature's water-splitting catalyst
Authors: Zein, Samir; Kulik, Leonid V.; Yano, Junko; Kern, Jan; Pushkar, Yulia; Zouni, Athina; Yachandra, Vittal K.; Lubitz, Wolfgang; Neese, Frank; Messinger, Johannes
Date of Publication (YYYY-MM-DD): 2008
Title of Journal: Philosophical Transactions of the Royal Society B-Biological Sciences
Volume: 363
Issue / Number: 1494
Start Page: 1167
End Page: 1177
Document Type: Article
ID: 405265.0


Structure and orientation of the Mn4Ca cluster in plant photosystem II membranes studied by polarized range-extended X-ray absorption spectroscopy
Authors: Pushkar, Yulia; Yano, Junko; Glatzel, Pieter; Messinger, Johannes; Lewis, Azul; Sauer, Kenneth; Bergmann, Uwe; Yachandra, Vittal
Date of Publication (YYYY-MM-DD): 2007
Title of Journal: Journal of Biological Chemistry
Volume: 282
Issue / Number: 10
Start Page: 7198
End Page: 7208
Document Type: Article
ID: 342127.0