HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays?

Matthias Bauer

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Heteroleptic samarium(iii) halide complexes probed by fluorescence-detected L3-edge X-ray absorption spectroscopy

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Towards theoretical spectroscopy with error bars: systematic quantification of the structural sensitivity of calculated spectra

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High-resolution X-ray absorption spectroscopy of iron carbonyl complexes

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Phys. Chem. Chem. Phys., 2015, 17, 13937
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Characteristics of chemical bonding of pentavalent uranium in La-doped UO2

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Planar Iron Hydride Nanoclusters: Combined Spectroscopic and Theoretical Insights into Structures and Building Principles

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ChemistryOpen, 2021, 10, 265
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Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K $$\varvec{\beta} $$ β emission spectra

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Ultrafast Intercalation Enabled by Strong Solvent–Host Interactions: Understanding Solvent Effect at the Atomic Level

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Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy

Lukas Burkhardt, Yannik Vukadinovic, Michał Nowakowski, Aleksandr Kalinko, Julian Rudolph, Per-Anders Carlsson, Christoph R. Jacob and Matthias Bauer

Inorg. Chem., 2020, 59, 3551
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Ultrafast Intercalation Enabled by Strong Solvent–Host Interactions: Understanding Solvent Effect at the Atomic Level

Yue Zhu, Yujin Ji, Zhengyu Ju, Kang Yu, Paulo J. Ferreira, Yuanyue Liu and Guihua Yu

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Formation of Metallocene Single-Molecule Junctions Via Metal–Metal Bonds

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Nano Lett., 2025, 25, 3316
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Identification of the iron oxidation state and coordination geometry in iron oxide- and zeolite-based catalysts using pre-edge XAS analysis

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J Synchrotron Rad, 2015, 22, 410
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Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept

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J. Phys. Chem. A, 2015, 119, 10408
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Experimental setup for the study of resonant inelastic X-ray scattering of organometallic complexes in gas phase

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The Bonding Situation in the Dinuclear Tetra-Hydrido Complex [{5CpFe}2(μ-H)4] Revisited by Hard X-Ray Spectroscopy

Lukas Burkhardt, Carsten Mueller, Oliver A. Groß, Yu Sun, Helmut Sitzmann and Matthias Bauer

Inorg. Chem., 2019, 58, 6609
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Effect of Redox Active Ligands on the Electrochemical Properties of Manganese Tricarbonyl Complexes

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Inorg. Chem., 2019, 58, 7453
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Selective Catalytic Reduction of NO Over Fe-ZSM-5: Mechanistic Insights by Operando HERFD-XANES and Valence-to-Core X-ray Emission Spectroscopy

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Excited‐State Kinetics of an Air‐Stable Cyclometalated Iron(II) Complex

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Valence‐to‐Core X‐Ray Emission Spectroscopy of Iron–Carbonyl Complexes: Implications for the Examination of Catalytic Intermediates

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Chemistry A European J, 2013, 19, 15888
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The SCR of NOx with NH3 Examined by Novel X-ray Emission and X-ray Absorption Methods

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Top Catal, 2016, 59, 866
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Theoretical Analysis of Fe K-Edge XANES on Iron Pentacarbonyl

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ACS Omega, 2020, 5, 4991
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The Amsterdam Modeling Suite

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The Journal of Chemical Physics, 2025, 162
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Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- versus Cu-Exchanged Zeolite Catalysts

Julian Rudolph and Christoph R. Jacob

ACS Omega, 2019, 4, 7987
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THORONDOR: a software for fast treatment and analysis of low-energy XAS data

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Detection and Characterization of Hydride Ligands in Iron Complexes by High-Resolution Hard X-ray Spectroscopy and Implications for Catalytic Processes

Lukas Burkhardt, Michael Holzwarth, Bernd Plietker and Matthias Bauer

Inorg. Chem., 2017, 56, 13300
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Zinc 1s Valence-to-Core X-ray Emission Spectroscopy of Halozincate Complexes

Coby J. Clarke, Shusaku Hayama, Alexander Hawes, Jason P. Hallett, Thomas W. Chamberlain, Kevin R. J. Lovelock and Nicholas A. Besley

J. Phys. Chem. A, 2019, 123, 9552
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Photooxidation driven formation of Fe-Au linked ferrocene-based single-molecule junctions

Woojung Lee, Liang Li, María Camarasa-Gómez, Daniel Hernangómez-Pérez, Xavier Roy, Ferdinand Evers, Michael S. Inkpen and Latha Venkataraman

Nat Commun, 2024, 15
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Electronic Structure of Third-Row Elements in Different Local Symmetries Studied by Valence-to-Core X-ray Emission Spectroscopy

Marko Petric, Rok Bohinc, Klemen Bučar, Stanisław H. Nowak, Matjaž Žitnik and Matjaž Kavčič

Inorg. Chem., 2016, 55, 5328
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Comparative Experimental and Theoretical Study of the Fe L2,3-Edges X-ray Absorption Spectroscopy in Three Highly Popular, Low-Spin Organoiron Complexes: [Fe(CO)5], [(η5-C5H5)Fe(CO)(μ-CO)]2, and [(η5-C5H5)2Fe]

Silvia Carlotto, Paola Finetti, Monica de Simone, Marcello Coreno, Girolamo Casella, Mauro Sambi and Maurizio Casarin

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Modeling of the spectroscopy of core electrons with density functional theory

Nicholas A. Besley

WIREs Comput Mol Sci, 2021, 11
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Formation and Evolution of Metallocene Single-Molecule Circuits with Direct Gold-π Links

Brent Lawson, Percy Zahl, Mark S. Hybertsen and Maria Kamenetska

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The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes

Ian P. E. Roper and Nicholas A. Besley

The Journal of Chemical Physics, 2016, 144
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The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+

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Chemical Physics Letters, 2013, 580, 179
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Detection and Characterization of Hydride Ligands in Copper Complexes by Hard X‐Ray Spectroscopy

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Chemistry A European J, 2024, 30
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The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study

Peter Zimmer, Lukas Burkhardt, Aleksej Friedrich, Jakob Steube, Adam Neuba, Rahel Schepper, Patrick Müller, Ulrich Flörke, Marina Huber, Stefan Lochbrunner and Matthias Bauer

Inorg. Chem., 2018, 57, 360
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Pt 5d Density of States in Pt3Mg–N–C Catalyst Governed by Ligand Effect

Jiabin Xu, Jiatang Chen, Yun-Mui Yiu, Jun Zhong, Yining Huang and Tsun-Kong Sham

J. Phys. Chem. Lett., 2025, 16, 3932
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STUDYING THE ELECTRONIC STRUCTURE OF TRINUCLEAR MOLYBDENUM CLUSTER SULFIDES WITH {Mo3S4} AND {Mo3S7} CORES BY X-RAY SPECTROSCOPY

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Valence to Core X‐ray Emission Spectroscopy

Erik Gallo and Pieter Glatzel

Advanced Materials, 2014, 26, 7730
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Aliovalent Ni in MoO2Lattice— Probing the Structure and Valence of Ni and Its Implication on the Electrochemical Performance

Ofer Hirsch, Guobo Zeng, Li Luo, Malwina Staniuk, Paula M. Abdala, Wouter van Beek, Felix Rechberger, Martin J. Süess, Markus Niederberger and Dorota Koziej

Chem. Mater., 2014, 26, 4505
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Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems

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Inorg. Chem., 2015, 54, 1283
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The Comparison between Single Atom Catalysis and Surface Organometallic Catalysis

Manoja K. Samantaray, Valerio D’Elia, Eva Pump, Laura Falivene, Moussab Harb, Samy Ould Chikh, Luigi Cavallo and Jean-Marie Basset

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

Julian A. Rees, Vlad Martin-Diaconescu, Julie A. Kovacs and Serena DeBeer

Inorg. Chem., 2015, 54, 6410
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Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0

Mario Winkler, Marc Schnierle, Felix Ehrlich, Kim-Isabelle Mehnert, David Hunger, Alena M. Sheveleva, Lukas Burkhardt, Matthias Bauer, Floriana Tuna, Mark R. Ringenberg and Joris van Slageren

Inorg. Chem., 2021, 60, 2856
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Solvent Dynamics of Aqueous Halides before and after Photoionization

Marco Reidelbach, Mei Bai, Michaela Schneeberger, Martin Sebastian Zöllner, Katharina Kubicek, Henning Kirchberg, Christian Bressler, Michael Thorwart and Carmen Herrmann

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Uncertainty quantification in theoretical spectroscopy: The structural sensitivity of X‐ray emission spectra

Sangwar Wadtey Oung, Julian Rudolph and Christoph R. Jacob

Int J of Quantum Chemistry, 2018, 118
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Discharging a Li-S battery with ultra-high sulphur content cathode using a redox mediator

Kwi Ryong Kim, Kug-Seung Lee, Chi-Yeong Ahn, Seung-Ho Yu and Yung-Eun Sung

Sci Rep, 2016, 6
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Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

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Recent experimental and theoretical developments in time-resolved X-ray spectroscopies

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Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

Nanna Holmgaard List, Trond Saue and Patrick Norman

Molecular Physics, 2017, 115, 63
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Trinuclear Diamagnetic Nickel(II) Complexes with Bridging 3‐Arylpyrazolato Ligands

Kifah S. M. Salih, Susann Bergner, Harald Kelm, Yu Sun, Anneken Grün, Yvonne Schmitt, Roland Schoch, Mark Busch, Naina Deibel, Stefan Bräse, Biprajit Sarkar, Matthias Bauer, Markus Gerhards and Werner R. Thiel

Eur J Inorg Chem, 2013, 2013, 6049
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Influence of gaseous SO2 and sulphate-bearing ash deposits on the high-temperature corrosion of heat exchanger tube during oxy-fuel combustion

Iman Ja'baz, Facun Jiao, Xiaojiang Wu, Dunxi Yu, Yoshihiko Ninomiya and Lian Zhang

Fuel Processing Technology, 2017, 167, 193
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Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands

Tanja Hirschhausen, Lorena Fritsch, Franziska Lux, Jakob Steube, Roland Schoch, Adam Neuba, Hans Egold and Matthias Bauer

Inorganics, 2023, 11, 282
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Theoretical Insights into the Unique Ligation of [Fe4S4] Iron–Sulfur Clusters

Adam Kubas and Paweł Maszota

Eur J Inorg Chem, 2018, 2018, 2419
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Iron L-Edge Absorption Spectroscopy of Iron Pentacarbonyl and Ferrocene in the Gas Phase

Kai Godehusen, Tobias Richter, Peter Zimmermann and Philippe Wernet

J. Phys. Chem. A, 2017, 121, 66
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