Search filters

List of works by Serena DeBeer

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

article

A Practical Guide to High-resolution X-ray Spectroscopic Measurements and their Applications in Bioinorganic Chemistry

A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study.

scientific article published on 18 September 2017

A Step beyond the Feltham–Enemark Notation: Spectroscopic and Correlated ab Initio Computational Support for an Antiferromagnetically Coupled M(II)–(NO)− Description of Tp*M(NO) (M = Co, Ni)

article

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

scientific article published on May 28, 2013

A high-valent iron-oxo corrolazine activates C-H bonds via hydrogen-atom transfer

scientific article published on 24 April 2012

A laboratory spectrometer for high throughput X-ray emission spectroscopy in catalysis research

scientific article published on 01 November 2018

A structural and spectroscopic investigation of octahedral platinum bis(dithiolene)phosphine complexes: platinum dithiolene internal redox chemistry induced by phosphine association

scientific article published on 12 August 2014

Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals

scientific article published on 28 June 2018

Advanced X-ray Spectroscopic Methods for Studying Iron-Sulfur-Containing Proteins and Model Complexes.

scientific article published on 2 December 2017

An Adaptable N-Heterocyclic Carbene Macrocycle Hosting Copper in Three Oxidation States

scientific article published on 24 January 2020

Ancillary ligand effects upon dithiolene redox noninnocence in tungsten bis(dithiolene) complexes

scientific article published on 15 May 2013

Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate Derivatives

article

Ca K-edge XAS as a probe of calcium centers in complex systems.

scientific article published on 10 December 2014

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

scientific article published on 19 November 2019

Catalytic Hydrogenation Activity and Electronic Structure Determination of Bis(arylimidazol-2-ylidene)pyridine Cobalt Alkyl and Hydride Complexes ⬇️

scientific article published on August 22, 2013

Caught in the Hinact: Crystal Structure and Spectroscopy Reveal a Sulfur Bound to the Active Site of an O2-stable State of [FeFe] Hydrogenase

scientific article published on 02 June 2020

Characterization of Porphyrin-Co(III)-'Nitrene Radical' Species Relevant in Catalytic Nitrene Transfer Reactions

scientific article published on 16 April 2015

Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2

Comparative electronic structures of nitrogenase FeMoco and FeVco

scientific article published on 03 February 2017

Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2-/1- molecules

scientific article published on 01 March 2019

Complete Series of {FeNO}(8), {FeNO}(7), and {FeNO}(6) Complexes Stabilized by a Tetracarbene Macrocycle.

scientific article

Correction to "Sulfide Protects [FeFe] Hydrogenases From O2"

scientific article published on 10 December 2018

Correlation between structural, spectroscopic, and reactivity properties within a series of structurally analogous metastable manganese(III)-alkylperoxo complexes

scientific article published on 12 March 2013

Determination of the iron(IV) local spin states of the Q intermediate of soluble methane monooxygenase by Kβ X-ray emission spectroscopy

scientific article published in 2022

Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.

scientific article published on 29 June 2015

Dramatic influence of an anionic donor on the oxygen-atom transfer reactivity of a Mn(V) -oxo complex

scientific article

Dual Role of Silver Moieties Coupled with Ordered Mesoporous Cobalt Oxide towards Electrocatalytic Oxygen Evolution Reaction

scientific article published on 14 June 2020

Electronic Spectra of Iron–Sulfur Complexes Measured by 2p3d RIXS Spectroscopy

scientific article published on 30 May 2018

Electronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives.

scientific article

Electronic Structure of Ni₂E₂ Complexes (E = S, Se, Te) and a Global Analysis of M₂E₂ Compounds: A Case for Quantized E₂(n-) Oxidation Levels with n = 2, 3, or 4.

scientific article published on 8 April 2015

Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction

scientific article

Electronic and Molecular Structures of the Members of the Electron Transfer Series [Cr(tbpy)3]n(n= 3+, 2+, 1+, 0): An X-ray Absorption Spectroscopic and Density Functional Theoretical Study

article

Elucidation of Structure-Activity Correlations in a Nickel Manganese Oxide Oxygen Evolution Reaction Catalyst by Operando Ni L-Edge X-ray Absorption Spectroscopy and 2p3d Resonant Inelastic X-ray Scattering

scientific article published on 08 October 2019

Expedited analysis of DFT outputs: introducing MOAnalyzer

scientific article published on 20 June 2012

Experimental Fingerprints for Redox-Active Terpyridine in [Cr(tpy)2](PF6)n (n = 3–0), and the Remarkable Electronic Structure of [Cr(tpy)2]1–

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

scientific article published on 25 October 2013

Experimental and computational investigation of thiolate alkylation in Ni(II) and Zn(II) complexes: role of the metal on the sulfur nucleophilicity

scientific article

Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K[Formula: see text] emission spectra

scientific article

Experimentally quantifying small-molecule bond activation using valence-to-core X-ray emission spectroscopy

scientific article

Five-coordinate MnIV intermediate in the activation of nature's water splitting cofactor

scientific article published on 07 August 2019

From Ylides to Doubly Yldiide-Bridged Iron(II) High Spin Dimers via Self-Protolysis

scientific article published on 01 July 2019

Hidden non-innocence in an expanded porphyrin: electronic structure of the Siamese-twin porphyrin's dicopper complex in different oxidation states

scientific article

High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase.

scientific article published on 14 November 2017

High-Resolution EXAFS Provides Evidence for a Longer Fe•••Fe Distance in the Q Intermediate of Methane Monooxygenase

article

High-resolution iron X-ray absorption spectroscopic and computational studies of non-heme diiron peroxo intermediates

scientific article published on 22 October 2019

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

scientific article

How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.

scientific article published on 9 September 2015

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

scientific article published on 7 February 2018

Identification of a single light atom within a multinuclear metal cluster using valence-to-core X-ray emission spectroscopy.

scientific article published on 28 September 2011

Identification of a spin-coupled Mo(iii) in the nitrogenase iron–molybdenum cofactor

In Situ X-ray Microscopy Reveals Particle Dynamics in a NiCo Dry Methane Reforming Catalyst under Operating Conditions

scientific article published on 01 May 2020

In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes

scientific article

In situ X-ray emission and high-resolution X-ray absorption spectroscopy applied to Ni-based bimetallic dry methane reforming catalysts

scientific article published on 13 July 2020

Innentitelbild: X‐ray Magnetic Circular Dichroism Spectroscopy Applied to Nitrogenase and Related Models: Experimental Evidence for a Spin‐Coupled Molybdenum(III) Center (Angew. Chem. 28/2019)

scientific article published on 25 June 2019

Insights into the geometric and electronic structure of transition metal centers from valence-to-core X-ray emission spectroscopy

scientific article published on 24 September 2015

Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes

scientific article published on 23 May 2018

Iron L2,3-Edge X-ray Absorption and X-ray Magnetic Circular Dichroism Studies of Molecular Iron Complexes with Relevance to the FeMoco and FeVco Active Sites of Nitrogenase

scientific article

Kβ Valence to Core X-ray Emission Studies of Cu(I) Binding Proteins with Mixed Methionine - Histidine Coordination. Relevance to the Reactivity of the M- and H-sites of Peptidylglycine Monooxygenase

scientific article published on 11 March 2016

Kβ X-ray Emission Spectroscopic study of a second-row transition metal (Mo) and its application to nitrogenase related model complexes

scientific article published on 03 May 2020

Kβ X-ray emission spectroscopy offers unique chemical bonding insights: revisiting the electronic structure of ferrocene

scientific article published on 21 June 2011

Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency

scientific article

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

scientific article

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

scientific article published on 20 June 2019

Ligand Protonation Triggers H2 Release from a Dinickel Dihydride Complex to Give a Doubly "T"-Shaped Dinickel(I) Metallodiradical

scientific article published on 07 October 2020

Light-atom influences on the electronic structures of iron-sulfur clusters

scientific article published on 19 February 2014

Localized Electronic Structure of Nitrogenase FeMoco Revealed by Selenium K-Edge High Resolution X-ray Absorption Spectroscopy

scientific article published on 15 August 2019

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

Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions

scientific article published on August 2011

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

scientific article published in 2012

Measurement of the Ligand Field Spectra of Ferrous and Ferric Iron Chlorides Using 2p3d RIXS.

scientific article

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

scientific article published on 12 October 2016

Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V(IV)/V(III) complexes

scientific article published on 01 March 2020

Metal oxidation states in biological water splitting

scientific article published on 9 January 2015

Metal oxidation states in biological water splitting† †Electronic supplementary information (ESI) available: Additional methodological details and discussion, Tables S1–S10, Fig. S1–S16, spin populations, parameters of optimized structures, experime

scientific article published on 9 January 2015

Metal-ligand covalency of iron complexes from high-resolution resonant inelastic X-ray scattering

scientific article

Metal-only Lewis pairs between group 10 metals and Tl(i) or Ag(i): insights into the electronic consequences of Z-type ligand binding.

scientific article published on 17 September 2015

Molecular and Electronic Structures of Dinuclear Iron Complexes Incorporating Strongly Electron-Donating Ligands: Implications for the Generation of the One- and Two-Electron Oxidized Forms

scientific article published on 29 November 2010

Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

scientific article published on 27 November 2014

New complexes of chromium(III) containing organic π-radical ligands: an experimental and density functional theory study

scientific article published on 26 March 2013

Nitrogenase-Relevant Reactivity of a Synthetic Iron-Sulfur-Carbon Site

scientific article published on 12 August 2019

Organometallic Synthesis of Bimetallic Cobalt-Rhodium Nanoparticles in Supported Ionic Liquid Phases (Co<sub>x</sub> Rh<sub>100-</sub> <sub>x</sub> @SILP) as Catalysts for the Selective Hydrogenation of Multifunctional Aromatic Substrates

scientific article published on 21 December 2020

Outer-sphere contributions to the electronic structure of type zero copper proteins

scientific article published on 7 May 2012

Oxidative addition of carbon-carbon bonds with a redox-active bis(imino)pyridine iron complex

scientific article published on 08 October 2012

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

scientific article published on 9 January 2018

Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity

scientific article published on 14 October 2019

Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory

scientific article

Preparation and spectroscopic characterization of lyophilized Mo nitrogenase

scientific article published on 30 December 2020

Probing a Silent Metal: A Combined X-ray Absorption and Emission Spectroscopic Study of Biologically Relevant Zinc Complexes

scientific article published on 06 September 2020

Probing the Valence Electronic Structure of Low-Spin Ferrous and Ferric Complexes Using 2p3d Resonant Inelastic X-ray Scattering (RIXS)

article published in 2018

Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy

scientific article published on July 2010

Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal-ligand interactions

scientific article published on 20 February 2015

Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal–organic framework

scientific article published on 02 November 2023

Redetermination of the X-ray structure of nitroxylcobalamin: base-on nitroxylcobalamin exhibits a remarkably long Co-N(dimethylbenzimidazole) bond distance

scientific article

Redox-controlled interconversion between trigonal prismatic and octahedral geometries in a monodithiolene tetracarbonyl complex of tungsten

scientific article published on 06 December 2011

Resolving the structure of the E1 state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations

scientific article published on 04 September 2019

Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids

scientific article published on 28 May 2014

Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model.

scientific article published on 22 August 2017

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

scientific article published on 10 January 2017

Ruthenium 4d-to-2p X-ray Emission Spectroscopy: A Simultaneous Probe of the Metal and the Bound Ligands

scientific article published on 11 May 2020

Selective Synthesis and Redox Sequence of a Heterobimetallic Nickel/Copper Complex of the Noninnocent Siamese-Twin Porphyrin

scientific article published on 11 July 2014

Sensitivity of X-ray core spectroscopy to changes in metal ligation: a systematic study of low-coordinate, high-spin ferrous complexes.

scientific article

Spectroscopic Description of the E1 State of Mo Nitrogenase Based on Mo and Fe X-ray Absorption and Mössbauer Studies

scientific article published on 23 August 2019

Spectroscopic X-ray and Mössbauer Characterization of M6 and M5 Iron(Molybdenum)-Carbonyl Carbide Clusters: High Carbide-Iron Covalency Enhances Local Iron Site Electron Density Despite Cluster Oxidation

scientific article published on 25 September 2019

Spectroscopic and Computational Evidence that [FeFe] Hydrogenases Operate Exclusively with CO-Bridged Intermediates

scientific article published on 30 December 2019

Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation

scientific article published on 25 March 2019

Spectroscopic characterization of the Co-substituted C-terminal domain of rubredoxin-2

scientific article published on 01 June 2018

Spectroscopy and scattering for chemistry: new possibilities and challenges with large scale facilities

scientific article published on 28 August 2020

Study of iron dimers reveals angular dependence of valence-to-core X-ray emission spectra

scientific article

Sulfide Protects [FeFe] Hydrogenases From O2

scientific article published on 19 July 2018

Synthesis and Characterization of (smif)2Mn(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)

scientific article published on 17 November 2011

Synthesis and electronic structure determination of N-alkyl-substituted bis(imino)pyridine iron imides exhibiting spin crossover behavior

scientific article published on 10 October 2011

Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response

scientific article published on 18 May 2023

Synthetic approaches to (smif)2Ti (smif = 1,3-di-(2-pyridyl)-2-azaallyl) reveal redox non-innocence and C-C bond-formation

scientific article published on 25 July 2012

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

scientific article published on 17 September 2015

The Spectroscopy of Nitrogenases

scientific article published on 02 April 2020

The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry

scientific article published on 31 December 2014

The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy

scientific article published on 25 October 2013

The role of X-ray spectroscopy in understanding the geometric and electronic structure of nitrogenase.

scientific article published on 05 December 2014

Three-coordinate terminal imidoiron(III) complexes: structure, spectroscopy, and mechanism of formation

scientific article

Two Exceptional Homoleptic Iron(IV) Tetraalkyl Complexes

scientific article

Valence-to-Core X-ray Emission Spectroscopy as a Probe of O-O Bond Activation in Cu2 O2 Complexes

scientific article published on 22 May 2019

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

scientific article published on 02 July 2014

Valence-to-core X-ray emission spectroscopy of iron-carbonyl complexes: implications for the examination of catalytic intermediates.

scientific article

Valence-to-core X-ray emission spectroscopy: a sensitive probe of the nature of a bound ligand

scientific article published on 18 March 2011

X-Ray Absorption Spectroscopy ⬇️

scientific article published on 01 January 2011

X-ray Absorption Spectra of the Oxidized and Reduced Forms of C112D Azurin from Pseudomonas aeruginosa

scientific article published in February 1999

X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters.

scientific article published on 20 April 2016

X-ray Absorption and Emission Study of Dioxygen Activation by a Small-Molecule Manganese Complex

scientific article published on 10 June 2015

X-ray Magnetic Circular Dichroism Spectroscopy Applied to Nitrogenase and Related Models: Experimental Evidence for a Spin-Coupled Molybdenum(III) Center

scientific article published on 18 June 2019

X-ray absorption spectroscopic, crystallographic, theoretical (DFT) and chemical evidence for a chalcogen-chalcogen two-center/three-electron half bond in an unprecedented "subselenide" Se2(3-) ligand

scientific article published on 21 June 2012

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

article published in 2000

X-ray absorption spectroscopy systematics at the tungsten L-edge

scientific article

X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor

scientific article

X-ray spectroscopic observation of an interstitial carbide in NifEN-bound FeMoco precursor

scientific article published on 8 January 2013

X‐ray Magnetic Circular Dichroism Spectroscopy Applied to Nitrogenase and Related Models: Experimental Evidence for a Spin‐Coupled Molybdenum(III) Center

scientific article published on 18 June 2019

Paulina is supported by:

About Paulina

Help