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1

Sulfur K-Edge X-ray Absorption Spectroscopy as a Probe of Ligand−Metal Bond Covalency: Metal vs Ligand Oxidation in Copper and Nickel Dithiolene Complexes

Sarangi, Ritimukta, DeBeer George, Serena, Rudd, Deanne Jackson, Szilagyi, Robert K., Ribas, Xavi, Rovira, Concepció, Almeida, Manuel, Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 283 KB

english, 2007

2

Electronic Structure of Neutral and Monoanionic Tris(benzene-1,2-dithiolato)metal Complexes of Molybdenum and Tungsten

Kapre, Ruta R., Bothe, Eberhard, Weyhermüller, Thomas, DeBeer George, Serena, Wieghardt, Karl

Journal:

Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 272 KB

english, 2007

3

A Pair Natural Orbitals Restricted Open Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems

Maganas, Dimitrios, DeBeer, Serena, Neese, Frank

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 3.65 MB

english, 2018

4

Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex

Mathe, Zachary, Pantazis, Dimitrios A., Lee, Heui Beom, Gnewkow, Richard, Van Kuiken, Benjamin E., Agapie, Theodor, DeBeer, Serena

Journal:

Inorganic Chemistry

Year:

2019

File:

PDF, 2.77 MB

2019

5

Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations

Kallol Ray, Serena DeBeer George, Edward I. Solomon, Karl Wieghardt, Frank Neese

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 742 KB

english, 2007

6

Anatomy of a Red Copper Center: Spectroscopic Identification and Reactivity of the Copper Centers of Bacillus subtilis Sco and Its Cys-to-Ala Variants

Siluvai, Gnana S., Mayfield, Mary, Nilges, Mark J., DeBeer George, Serena, Blackburn, Ninian J.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 1.97 MB

english, 2010

7

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

Roemelt, Michael, Maganas, Dimitrios, DeBeer, Serena, Neese, Frank

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.71 MB

english, 2013

8

Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds

Roemelt, Michael, Beckwith, Martha A., Duboc, Carole, Collomb, Marie-Noëlle, Neese, Frank, DeBeer, Serena

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 532 KB

english, 2012

9

Valence-to-Core-Detected X-ray Absorption Spectroscopy: Targeting Ligand Selectivity

Hall, Eleanor R., Pollock, Christopher J., Bendix, Jesper, Collins, Terrence J., Glatzel, Pieter, DeBeer, Serena

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 2.49 MB

english, 2014

10

Molecular and Electronic Structures of Mononuclear Iron Complexes Using Strongly Electron-Donating Ligands and their Oxidized Forms

Strautmann, Julia B. H., George, Serena DeBeer, Bothe, Eberhard, Bill, Eckhard, Weyhermüller, Thomas, Stammler, Anja, Bögge, Hartmut, Glaser, Thorsten

Journal:

Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 3.15 MB

english, 2008

11

Polarized X-ray Absorption Spectroscopy of Single-Crystal Mn(V) Complexes Relevant to the Oxygen-Evolving Complex of Photosystem II

Yano, Junko, Robblee, John, Pushkar, Yulia, Marcus, Matthew A., Bendix, Jesper, Workman, José M., Collins, Terrence J., Solomon, Edward I., DeBeer George, Serena, Yachandra, Vittal K.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 455 KB

english, 2007

12

Highly oxidized diiron complexes: generation, spectroscopy, and stabilities

Strautmann, Julia Bernhardette Hildegard, Freiherr von Richthofen, Carl-Georg, DeBeer George, Serena, Bothe, Eberhard, Bill, Eckhard, Glaser, Thorsten

Journal:

Chemical Communications

Year:

2009

Language:

english

File:

PDF, 816 KB

english, 2009

13

Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

Chandrasekaran, P., Stieber, S. Chantal E., Collins, Terrence J., Que, Jr., Lawrence, Neese, Frank, DeBeer, Serena

Journal:

Dalton Transactions

Year:

2011

Language:

english

File:

PDF, 1.27 MB

english, 2011

14

Metal oxidation states in biological water splitting

Krewald, Vera, Retegan, Marius, Cox, Nicholas, Messinger, Johannes, Lubitz, Wolfgang, DeBeer, Serena, Neese, Frank, Pantazis, Dimitrios A.

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 2.01 MB

english, 2015

15

The Fe-V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom

Rees, Julian A., Bjornsson, Ragnar, Schlesier, Julia, Sippel, Daniel, Einsle, Oliver, DeBeer, Serena

Journal:

Angewandte Chemie International Edition

Year:

2015

Language:

english

File:

PDF, 1.59 MB

english, 2015

16

Measuring Spin-Allowed and Spin-Forbidden d–d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering

Van Kuiken, Benjamin E., Hahn, Anselm W., Maganas, Dimitrios, DeBeer, Serena

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 952 KB

english, 2016

17

How Do Ring Size and π-Donating Thiolate Ligands Affect Redox-Active, α-Imino- N -heterocycle Ligand Activation?

Leipzig, Benjamin K., Rees, Julian A., Kowalska, Joanna K., Theisen, Roslyn M., Kavčič, Matjaž, Poon, Penny Chaau Yan, Kaminsky, Werner, DeBeer, Serena, Bill, Eckhard, Kovacs, Julie A.

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 4.34 MB

english, 2018

18

Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers

Chilkuri, Vijay Gopal, DeBeer, Serena, Neese, Frank

Journal:

Inorganic Chemistry

Year:

2019

Language:

english

File:

PDF, 2.23 MB

english, 2019

19

Modern X-ray spectroscopy: XAS and XES in the laboratory

Zimmermann, Patric, Peredkov, Sergey, Abdala, Paula Macarena, DeBeer, Serena, Tromp, Moniek, MÃ¼ller, Christoph, van Bokhoven, Jeroen A.

Journal:

Coordination Chemistry Reviews

Year:

2020

File:

PDF, 3.71 MB

2020

20

The Geometric and Electronic Structure of [(cyclam-acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground-State Spin S=1/2

Núria Aliaga-Alcalde, Serena DeBeer George, Bernd Mienert, Eckhard Bill, Karl Wieghardt, Frank Neese

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 461 KB

english, 2005

21

An Electron-Transfer Series of High-Valent Chromium Complexes with Redox Non-Innocent, Non-Heme Ligands

Connie C. Lu, Serena DeBeer George, Thomas Weyhermüller, Eckhard Bill, Eberhard Bothe, Karl Wieghardt

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 651 KB

english, 2008

22

Delokalisierte Metall-Metall- und Metall-Ligand-Mehrfachbindungen in einer linearen RuRuN-Einheit: Verlängerung einer normalerweise kurzen RuN-Bindung

József S. Pap, Serena DeBeer George, John F. Berry

Journal:

Angewandte Chemie

Year:

2008

Language:

german

File:

PDF, 454 KB

german, 2008

23

Isolation and Hydrogenation of a Complex with a Terminal Iridium–Nitrido Bond

Julia Schöffel, Andrey Yu. Rogachev, Serena DeBeer George, Peter Burger

Journal:

Angewandte Chemie

Year:

2009

Language:

english

File:

PDF, 520 KB

english, 2009

24

A Fully Delocalized Mixed-Valence Bis-μ(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological CuA Center

Dr. Marcello Gennari, Dr. Jacques Pécaut, Dr. Serena DeBeer, Prof. Frank Neese, Dr. Marie-Noëlle Collomb, Dr. Carole Duboc

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 511 KB

english, 2011

25

The Geometric and Electronic Structure of [(cyclam-acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground-State Spin S=1/2

Núria Aliaga-Alcalde, Serena DeBeer George, Bernd Mienert, Eckhard Bill, Karl Wieghardt, Frank Neese

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 461 KB

english, 2005

26

An Electron-Transfer Series of High-Valent Chromium Complexes with Redox Non-Innocent, Non-Heme Ligands

Connie C. Lu, Serena DeBeer George, Thomas Weyhermüller, Eckhard Bill, Eberhard Bothe, Karl Wieghardt

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 651 KB

english, 2008

27

Delocalized Metal–Metal and Metal–Ligand Multiple Bonding in a Linear RuRuN Unit: Elongation of a Traditionally Short RuN Bond

József S. Pap, Serena DeBeer George, John F. Berry

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 462 KB

english, 2008

28

Isolation and Hydrogenation of a Complex with a Terminal Iridium–Nitrido Bond

Julia Schöffel, Andrey Yu. Rogachev, Serena DeBeer George, Peter Burger

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 520 KB

english, 2009

29

A Fully Delocalized Mixed-Valence Bis-μ(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological CuA Center

Dr. Marcello Gennari, Dr. Jacques Pécaut, Dr. Serena DeBeer, Prof. Frank Neese, Dr. Marie-Noëlle Collomb, Dr. Carole Duboc

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 501 KB

english, 2011

30

Cover Picture: Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations (Chem. Eur. J. 10/2007)

Kallol Ray, Serena DeBeer George, Edward I. Solomon, Karl Wieghardt, Frank Neese

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 331 KB

english, 2007

31

Stabilization of High-Valent FeIVS6-Cores by Dithiocarbamate(1−) and 1,2-Dithiolate(2−) Ligands in Octahedral [FeIV(Et2dtc)3−n(mnt)n](n−1)− Complexes (n=0, 1, 2, 3): A Spectroscopic and Density Functional Theory Computational Study

Carsten Milsmann, Stephen Sproules, Eckhard Bill, Thomas Weyhermüller, Serena DeBeer George, Karl Wieghardt

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 1.36 MB

english, 2010

32

Electronic Structures of Metal Sites in Proteins and Models: Contributions to Function in Blue Copper Proteins

Edward I. Solomon, Robert K. Szilagyi, Serena DeBeer George, Lipika Basumallick

Journal:

Year:

2004

File:

PDF, 51 KB

2004

33

High Covalence in CuSO4 and the Radicalization of Sulfate: An X-Ray Absorption and Density Functional Study.

Robert K. Szilagyi, Patrick Frank, Serena DeBeer George, Britt Hedman, Keith O. Hodgson

Journal:

Year:

2005

Language:

english

File:

PDF, 10 KB

english, 2005

34

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

Serena DeBeer George, Taras Petrenko, Frank Neese

Journal:

Inorganica Chimica Acta

Year:

2008

Language:

english

File:

PDF, 308 KB

english, 2008

35

Protagonists in Chemistry

Serena DeBeer George, Kenneth D. Karlin

Journal:

Inorganica Chimica Acta

Year:

2008

Language:

english

File:

PDF, 149 KB

english, 2008

36

Physical characterization and biological studies of a (streptidine)(PtIICl4) compound

Núria Aliaga-Alcalde, Serena DeBeer George, Israel Alfaro-Fuentes, Geoffrey J.T. Cooper, Norah Barba-Behrens, Sylvain Bernès, Jan Reedijk

Journal:

Year:

2009

Language:

english

File:

PDF, 874 KB

english, 2009

37

Spectroscopic comparison of the five-coordinate [Cu(SMeIm)(HB(3,5-iPr2pz)3)] with the four-coordinate [Cu(SCPh3)(HB(3,5-iPr2pz)3)]: effect of coordination number increase on a blue copper type site

Lipika Basumallick, Serena DeBeer George, David W Randall, Britt Hedman, Keith O Hodgson, Kiyoshi Fujisawa, Edward I Solomon

Journal:

Inorganica Chimica Acta

Year:

2002

Language:

english

File:

PDF, 249 KB

english, 2002

38

X-ray absorption spectroscopy of folded and unfolded copper(I) azurin

Serena DeBeer, Pernilla Wittung-Stafshede, Johan Leckner, Göran Karlsson, Jay R Winkler, Harry B Gray, Bo G Malmström, Edward I Solomon, Britt Hedman, Keith O Hodgson

Journal:

Inorganica Chimica Acta

Year:

2000

Language:

english

File:

PDF, 109 KB

english, 2000

39

Spectroscopic investigation of stellacyanin mutants: Axial ligand interactions at the blue copper site

Serena DeBeer George, Lipika Basumallick, Robert K. Szilagyi, Britt Hedman, Keith O. Hodgson, Edward I. Solomon

Journal:

Journal of Inorganic Biochemistry

Year:

2003

Language:

english

File:

PDF, 151 KB

english, 2003

40

Recent advances in bioinorganic spectroscopy

Nicolai Lehnert, Serena DeBeer George, Edward I. Solomon

Journal:

Current Opinion in Chemical Biology

Year:

2001

Language:

english

File:

PDF, 233 KB

english, 2001

41

Type-zero copper proteins

Lancaster, Kyle M., George, Serena DeBeer, Yokoyama, Keiko, Richards, John H., Gray, Harry B.

Journal:

Nature Chemistry

Year:

2009

Language:

english

File:

PDF, 460 KB

english, 2009

42

Nature of the Intermediate Formed in the Reduction of O2 to H2O at the Trinuclear Copper Cluster Active Site in Native Laccase

Lee, Sang-Kyu, George, Serena DeBeer, Antholine, William E., Hedman, Britt, Hodgson, Keith O., Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 195 KB

english, 2002

43

Redox-Controlled Interconversion between Trigonal Prismatic and Octahedral Geometries in a Monodithiolene Tetracarbonyl Complex of Tungsten

Yan, Yong, Chandrasekaran, Perumalreddy, Mague, Joel T., DeBeer, Serena, Sproules, Stephen, Donahue, James P.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 4.48 MB

english, 2012

44

X-ray Absorption Spectroscopic, Crystallographic, Theoretical (DFT) and Chemical Evidence for a Chalcogen–Chalcogen Two-Center/Three-Electron Half Bond in an Unprecedented “Subselenide” Se23− Ligand

Dr. Shu A. Yao, Prof. Kyle M. Lancaster, Dr. Andreas W. Götz, Prof. Serena DeBeer, Prof. John F. Berry

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 966 KB

english, 2012

45

Expedited analysis of DFT outputs: Introducing moanalyzer

Mario Ulises Delgado-Jaime, Serena DeBeer

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 713 KB

english, 2012

46

Kβ X-ray Emission Spectroscopy Offers Unique Chemical Bonding Insights: Revisiting the Electronic Structure of Ferrocene

Lancaster, Kyle M., Finkelstein, Kenneth D., DeBeer, Serena

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 2.46 MB

english, 2011

47

Manganese Nitride Complexes in Oxidation States III, IV, and V: Synthesis and Electronic Structure

Kropp, Henning, King, Amanda E., Khusniyarov, Marat M., Heinemann, Frank W., Lancaster, Kyle M., DeBeer, Serena, Bill, Eckhard, Meyer, Karsten

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 2.29 MB

english, 2012

48

A Systematic Resolution of Sulfur in Reticulated Vitreous Carbon Using X-ray Absorption Spectroscopy

Frank, Patrick, George, Serena DeBeer, Anxolabéhère-Mallart, Elodie, Hedman, Britt, Hodgson, Keith O.

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 173 KB

english, 2006

49

Synthesis and Characterization of (smif) 2 M n ( n = 0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n = +1, M = Cr, Mn, Co, Rh, Ir; smif =1,3-di-(2-pyridyl)-2-azaallyl)

Frazier, Brenda A., Bartholomew, Erika R., Wolczanski, Peter T., DeBeer, Serena, Santiago-Berrios, Mitk’El, Abruña, Hector D., Lobkovsky, Emil B., Bart, Suzanne C., Mossin, Susanne, Meyer, Karsten, Cu

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 7.84 MB

english, 2011

50

Electronic Structure of Six-Coordinate Iron(III)−Porphyrin NO Adducts: The Elusive Iron(III)−NO(radical) State and Its Influence on the Properties of These Complexes

Praneeth, V. K. K., Paulat, Florian, Berto, Timothy C., George, Serena DeBeer, Näther, Christian, Sulok, Corinne D., Lehnert, Nicolai

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 1.42 MB

english, 2008

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