Structure, reactivity, and spectroscopy of nitrogenase-related synthetic and biological clusters

Chen-Hao Wang and Serena DeBeer

Chem. Soc. Rev., 2021, 50, 8743
DOI: 10.1039/D1CS00381J

Comparison of hydroxycarboxylato imidazole molybdenum(iv) complexes and nitrogenase protein structures: indirect evidence for the protonation of homocitrato FeMo-cofactors

Si-Yuan Wang, Wan-Ting Jin, Hong-Bin Chen and Zhao-Hui Zhou

Dalton Trans., 2018, 47, 7412
DOI: 10.1039/C8DT00278A

Understanding and tuning the properties of redox-accumulating manganese helicates

Vera Krewald and Dimitrios A. Pantazis

Dalton Trans., 2016, 45, 18900
DOI: 10.1039/C6DT02800D

Probing CuI in homogeneous catalysis using high-energy-resolution fluorescence-detected X-ray absorption spectroscopy

Richard C. Walroth, Jacob W. H. Uebler and Kyle M. Lancaster

Chem. Commun., 2015, 51, 9864
DOI: 10.1039/C5CC01827G

Evaluation of cobalt complexes with tripod ligands for zinc finger targeting

Heiðar Mar Aðalsteinsson, Frederico A. Lima, Carolina Galuppo and Camilla Abbehausen

Dalton Trans., 2020, 49, 16143
DOI: 10.1039/D0DT00067A

N2binding to the E0–E4states of nitrogenase

Hao Jiang and Ulf Ryde

Dalton Trans., 2023, 52, 9104
DOI: 10.1039/D3DT00648D

Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species

Jesper Norell, Raphael M. Jay, Markus Hantschmann, Sebastian Eckert, Meiyuan Guo, Kelly J. Gaffney, Philippe Wernet, Marcus Lundberg, Alexander Föhlisch and Michael Odelius

Phys. Chem. Chem. Phys., 2018, 20, 7243
DOI: 10.1039/C7CP08326B

Enzymatic X-ray absorption spectroelectrochemistry

Karolina Cząstka, Alaa A. Oughli, Olaf Rüdiger and Serena DeBeer

Faraday Discuss., 2022, 234, 214
DOI: 10.1039/D1FD00079A

H2 formation from the E2–E4 states of nitrogenase

Hao Jiang and Ulf Ryde

Phys. Chem. Chem. Phys., 2024, 26, 1364
DOI: 10.1039/D3CP05181A

A novel phosphotungstic acid-supported single metal atom catalyst with high activity and selectivity for the synthesis of NH3 from electrochemical N2 reduction: a DFT prediction

Liye Gao, Feiteng Wang, Ming-an Yu, Fenfei Wei, Jiamin Qi, Sen Lin and Daiqian Xie

J. Mater. Chem. A, 2019, 7, 19838
DOI: 10.1039/C9TA06470B

Advancements in dinitrogen activation for catalytic breakthroughs

Vamsi Vikram Gande, Nishithan C. Kani, Ishita Goyal, Rohit Chauhan, Yancun Qi, Samuel A. Olusegun, Joseph A. Gauthier and Meenesh R. Singh

EES Catal., 2025, 3, 883
DOI: 10.1039/D5EY00033E

Permutation symmetry in spin-adapted many-body wave functions

Maru Song, Ali Alavi and Giovanni Li Manni

Faraday Discuss., 2024, 254, 261
DOI: 10.1039/D4FD00061G

Resolving the structure of the E1state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations

Casey Van Stappen, Albert Thor Thorhallsson, Laure Decamps, Ragnar Bjornsson and Serena DeBeer

Chem. Sci., 2019, 10, 9807
DOI: 10.1039/C9SC02187F

Extremely large differences in DFT energies for nitrogenase models

Lili Cao and Ulf Ryde

Phys. Chem. Chem. Phys., 2019, 21, 2480
DOI: 10.1039/C8CP06930A

Reactivity of hydride bridges in a high-spin [Fe3(μ-H)3]3+ cluster: reversible H2/CO exchange and Fe–H/B–F bond metathesis

Kevin J. Anderton, Brian J. Knight, Arnold L. Rheingold, Khalil A. Abboud, Ricardo García-Serres and Leslie J. Murray

Chem. Sci., 2017, 8, 4123
DOI: 10.1039/C6SC05583D

A model for dinitrogen binding in the E4state of nitrogenase

Albert Th. Thorhallsson, Bardi Benediktsson and Ragnar Bjornsson

Chem. Sci., 2019, 10, 11110
DOI: 10.1039/C9SC03610E

Comparative electronic structures of nitrogenase FeMoco and FeVco

Julian A. Rees, Ragnar Bjornsson, Joanna K. Kowalska, Frederico A. Lima, Julia Schlesier, Daniel Sippel, Thomas Weyhermüller, Oliver Einsle, Julie A. Kovacs and Serena DeBeer

Dalton Trans., 2017, 46, 2445
DOI: 10.1039/C7DT00128B

The electronic structure of FeV-cofactor in vanadium-dependent nitrogenase

Zhi-Yong Yang, Emilio Jimenez-Vicente, Hayden Kallas, Dmitriy A. Lukoyanov, Hao Yang, Julia S. Martin del Campo, Dennis R. Dean, Brian M. Hoffman and Lance C. Seefeldt

Chem. Sci., 2021, 12, 6913
DOI: 10.1039/D0SC06561G

Toward understanding and development of the three-dimensional atomic structures of supported metal catalysts

Junya Ohyama

Chem. Commun., 2025, 61, 15759
DOI: 10.1039/D5CC03079J

Magnetic exchange and valence delocalization in a mixed valence [Fe2+Fe3+Te2]+ complex: insights from theory and interpretations of magnetic and spectroscopic data

M. Atanasov, N. Spiller and F. Neese

Phys. Chem. Chem. Phys., 2022, 24, 20760
DOI: 10.1039/D2CP02975H

Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand

Hao Jiang and Ulf Ryde

Dalton Trans., 2024, 53, 11500
DOI: 10.1039/D4DT00937A

Structural insight into [Fe–S2–Mo] motif in electrochemical reduction of N2 over Fe1-supported molecular MoS2

Jianwei Zheng, Simson Wu, Lilin Lu, Chen Huang, Ping-Luen Ho, Angus Kirkland, Tim Sudmeier, Rosa Arrigo, Diego Gianolio and Shik Chi Edman Tsang

Chem. Sci., 2021, 12, 688
DOI: 10.1039/D0SC04575F

The E3 state of FeMoco: one hydride, two hydrides or dihydrogen?

Yunjie Pang and Ragnar Bjornsson

Phys. Chem. Chem. Phys., 2023, 25, 21020
DOI: 10.1039/D3CP01106B

Molybdenum and tungsten enzymes redox properties – A brief overview

Cristina M. Cordas and José J.G. Moura

Coordination Chemistry Reviews, 2019, 394, 53
DOI: 10.1016/j.ccr.2019.05.005

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

Ragnar Bjornsson, Frank Neese and Serena DeBeer

Inorg. Chem., 2017, 56, 1470
DOI: 10.1021/acs.inorgchem.6b02540

Considering Electrocatalytic Ammonia Synthesis via Bimetallic Dinitrogen Cleavage

Quinton J. Bruch, Gannon P. Connor, Noah D. McMillion, Alan S. Goldman, Faraj Hasanayn, Patrick L. Holland and Alexander J. M. Miller

ACS Catal., 2020, 10, 10826
DOI: 10.1021/acscatal.0c02606

Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopy

Zachary Mathe, Dimitrios Maganas, Frank Neese and Serena DeBeer

Nat Rev Chem, 2025, 9, 436
DOI: 10.1038/s41570-025-00718-2

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

Joanna K. Kowalska, Anselm W. Hahn, Antonia Albers, Christine E. Schiewer, Ragnar Bjornsson, Frederico A. Lima, Franc Meyer and Serena DeBeer

Inorg. Chem., 2016, 55, 4485
DOI: 10.1021/acs.inorgchem.6b00295

EPR/ENDOR and Theoretical Study of the Jahn–Teller-Active [HIPTN3N]MoVL Complexes (L = N–, NH)

Ajay Sharma, Michael Roemelt, Michael Reithofer, Richard R. Schrock, Brian M. Hoffman and Frank Neese

Inorg. Chem., 2017, 56, 6906
DOI: 10.1021/acs.inorgchem.7b00364

Nitrogenase FeMoco investigated by spatially resolved anomalous dispersion refinement

Thomas Spatzal, Julia Schlesier, Eva-Maria Burger, Daniel Sippel, Limei Zhang, Susana L.A. Andrade, Douglas C. Rees and Oliver Einsle

Nat Commun, 2016, 7
DOI: 10.1038/ncomms10902

The E2 state of FeMoco: Hydride Formation versus Fe Reduction and a Mechanism for H2 Evolution

Albert Th. Thorhallsson and Ragnar Bjornsson

Chemistry A European J, 2021, 27, 16788
DOI: 10.1002/chem.202102730

Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B

Hao Jiang, Oskar K. G. Svensson, Lili Cao and Ulf Ryde

Angewandte Chemie, 2022, 134
DOI: 10.1002/ange.202208544

Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands

Justin Bergmann, Esko Oksanen and Ulf Ryde

J Biol Inorg Chem, 2021, 26, 341
DOI: 10.1007/s00775-021-01858-8

Interaction of Iron–Sulfur Clusters with N2: Biomimetic Systems in the Gas Phase

Heiko C. Heim, Thorsten M. Bernhardt, Sandra M. Lang, Robert N. Barnett and Uzi Landman

J. Phys. Chem. C, 2016, 120, 12549
DOI: 10.1021/acs.jpcc.6b02821

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

Casey Van Stappen, Roman Davydov, Zhi-Yong Yang, Ruixi Fan, Yisong Guo, Eckhard Bill, Lance C. Seefeldt, Brian M. Hoffman and Serena DeBeer

Inorg. Chem., 2019, 58, 12365
DOI: 10.1021/acs.inorgchem.9b01951

Building of sub-monolayer MoS2-x structure to circumvent the scaling relations in N2-to-NH3 electrocatalysis

Wenzhuo Wu, Chunyao Niu, Pengfei Yan, Feng Shi, Chunyan Ma, Xinan Yang, Yu Jia, Jun Chen, Muhammad Ibrar Ahmed, Chuan Zhao and Qun Xu

Applied Catalysis B: Environmental, 2021, 298, 120615
DOI: 10.1016/j.apcatb.2021.120615

Magnetic interactions between metal sites in complex enzymes

Biplab K. Maiti, Isabel Moura and José J. G. Moura

J Biol Inorg Chem, 2025, 30, 329
DOI: 10.1007/s00775-025-02120-1

The Center of Biological Nitrogen Fixation: FeMo‐Cofactor

Thomas Spatzal

Zeitschrift anorg allge chemie, 2015, 641, 10
DOI: 10.1002/zaac.201400161

Tuning Catalyst Selectivity for Ammonia vs Hydrogen: An Investigation into the Coprecipitation of Mo and Fe Sulfides

C. Felipe Garibello, Alexandr N. Simonov, Shery L. Y. Chang, Bernt Johannessen, François Malherbe, Daniel S. Eldridge and Rosalie K. Hocking

Inorg. Chem., 2023, 62, 9379
DOI: 10.1021/acs.inorgchem.3c00322

The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations

Zhendong Li, Junhao Li, Nikesh S. Dattani, C. J. Umrigar and Garnet Kin-Lic Chan

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5063376

Structure and electrochemistry of proteins harboring iron-sulfur clusters of different nuclearities. Part V. Nitrogenases

Piero Zanello

Coordination Chemistry Reviews, 2019, 398, 113004
DOI: 10.1016/j.ccr.2019.07.001

The Conversion of Carbon Monoxide and Carbon Dioxide by Nitrogenases

Niels N. Oehlmann and Johannes G. Rebelein

ChemBioChem, 2022, 23
DOI: 10.1002/cbic.202100453

Zeolite‐Stabilized Di‐ and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites

Roland Weindl, Rachit Khare, Libor Kovarik, Andreas Jentys, Karsten Reuter, Hui Shi and Johannes A. Lercher

Angew Chem Int Ed, 2021, 60, 9301
DOI: 10.1002/anie.202015769

Dinitrogen Binding and Cleavage by Multinuclear Iron Complexes

Sean F. McWilliams and Patrick L. Holland

Acc. Chem. Res., 2015, 48, 2059
DOI: 10.1021/acs.accounts.5b00213

Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations

Hao Jiang, Kristoffer J. M. Lundgren and Ulf Ryde

Inorg. Chem., 2023, 62, 19433
DOI: 10.1021/acs.inorgchem.3c02329

N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

Lili Cao and Ulf Ryde

J Biol Inorg Chem, 2020, 25, 521
DOI: 10.1007/s00775-020-01780-5

Structure, Bonding, and Stability of Mercury Complexes with Thiolate and Thioether Ligands from High-Resolution XANES Spectroscopy and First-Principles Calculations

Alain Manceau, Cyprien Lemouchi, Mauro Rovezzi, Martine Lanson, Pieter Glatzel, Kathryn L. Nagy, Isabelle Gautier-Luneau, Yves Joly and Mironel Enescu

Inorg. Chem., 2015, 54, 11776
DOI: 10.1021/acs.inorgchem.5b01932

Fabricating high temperature stable Mo-Co9S8/Al2O3 catalyst for selective hydrodeoxygenation of lignin to arenes

Xinyong Diao, Na Ji, Xinxin Li, Yue Rong, Yujun Zhao, Xuebin Lu, Chunfeng Song, Caixia Liu, Guanyi Chen, Longlong Ma, Shurong Wang, Qingling Liu and Changzhi Li

Applied Catalysis B: Environmental, 2022, 305, 121067
DOI: 10.1016/j.apcatb.2022.121067

A biological perspective towards a standard for information exchange and reporting in XAS

Ritimukta Sarangi

J Synchrotron Rad, 2018, 25, 944
DOI: 10.1107/S1600577518008779

Controlled Incorporation of Nitrides into W‐Fe‐S Clusters

Gan Xu, Jie Zhou, Zheng Wang, Richard H. Holm and Xu‐Dong Chen

Angew Chem Int Ed, 2019, 58, 16469
DOI: 10.1002/anie.201908968

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

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

Angew Chem Int Ed, 2015, 54, 13249
DOI: 10.1002/anie.201505930

Zeolite‐Stabilized Di‐ and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites

Roland Weindl, Rachit Khare, Libor Kovarik, Andreas Jentys, Karsten Reuter, Hui Shi and Johannes A. Lercher

Angewandte Chemie, 2021, 133, 9387
DOI: 10.1002/ange.202015769

Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase

Ragnar Bjornsson, Mario U. Delgado‐Jaime, Frederico A. Lima, Daniel Sippel, Julia Schlesier, Thomas Weyhermüller, Oliver Einsle, Frank Neese and Serena DeBeer

Zeitschrift anorg allge chemie, 2015, 641, 65
DOI: 10.1002/zaac.201400446

The Critical E4 State of Nitrogenase Catalysis

Michael Rohde, Daniel Sippel, Christian Trncik, Susana L. A. Andrade and Oliver Einsle

Biochemistry, 2018, 57, 5497
DOI: 10.1021/acs.biochem.8b00509

Computational Mechanistic Study of [MoFe3S4] Cubanes for Catalytic Reduction of Nitrogenase Substrates

Albert Th. Thorhallsson and Ragnar Bjornsson

Inorg. Chem., 2019, 58, 1886
DOI: 10.1021/acs.inorgchem.8b02669

Principles determining the activity of magnetic oxides for electron transfer reactions

Jose Gracia, Ryan Sharpe and Julen Munarriz

Journal of Catalysis, 2018, 361, 331
DOI: 10.1016/j.jcat.2018.03.012

Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation

Nico Spiller, Ragnar Bjornsson, Serena DeBeer and Frank Neese

Inorg. Chem., 2021, 60, 18031
DOI: 10.1021/acs.inorgchem.1c02649

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)

Veronika Hoeke, Laura Tociu, David A. Case, Lance C. Seefeldt, Simone Raugei and Brian M. Hoffman

J. Am. Chem. Soc., 2019, 141, 11984
DOI: 10.1021/jacs.9b04474

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

Joanna K. Kowalska, Frederico A. Lima, Christopher J. Pollock, Julian A. Rees and Serena DeBeer

Israel Journal of Chemistry, 2016, 56, 803
DOI: 10.1002/ijch.201600037

Ubiquity of cubanes in bioinorganic relevant compounds

Alec Bigness, Shivaiah Vaddypally, Michael J. Zdilla and Jose L. Mendoza-Cortes

Coordination Chemistry Reviews, 2022, 450, 214168
DOI: 10.1016/j.ccr.2021.214168

Synergy between metals for small molecule activation: Enzymes and bio-inspired complexes

Ashta C. Ghosh, Carole Duboc and Marcello Gennari

Coordination Chemistry Reviews, 2021, 428, 213606
DOI: 10.1016/j.ccr.2020.213606

Challenges and Opportunities for Applications of Advanced X-ray Spectroscopy in Catalysis Research

George E. Cutsail III and Serena DeBeer

ACS Catal., 2022, 12, 5864
DOI: 10.1021/acscatal.2c01016

Structural Conversions of Synthetic and Protein-Bound Iron–Sulfur Clusters

R. H. Holm and Wayne Lo

Chem. Rev., 2016, 116, 13685
DOI: 10.1021/acs.chemrev.6b00276

Kβ X‐Ray Emission Spectroscopic Study of a Second‐Row Transition Metal (Mo) and Its Application to Nitrogenase‐Related Model Complexes

Rebeca G. Castillo, Justin T. Henthorn, Jeremy McGale, Dimitrios Maganas and Serena DeBeer

Angewandte Chemie, 2020, 132, 13065
DOI: 10.1002/ange.202003621

Connecting the geometric and electronic structures of the nitrogenase iron–molybdenum cofactor through site-selective 57Fe labelling

Edward D. Badding, Suppachai Srisantitham, Dmitriy A. Lukoyanov, Brian M. Hoffman and Daniel L. M. Suess

Nat. Chem., 2023, 15, 658
DOI: 10.1038/s41557-023-01154-9

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

Ragnar Bjornsson, Frank Neese, Richard R. Schrock, Oliver Einsle and Serena DeBeer

J Biol Inorg Chem, 2015, 20, 447
DOI: 10.1007/s00775-014-1230-6

Periodic Trends in M–Fe Interactions across an Isostructural and Isoelectronic Series of [MFe3S4] Clusters (M = V, Cr, Mo, W)

Madeleine A. Ehweiner, Tong Wu and Daniel L. M. Suess

J. Am. Chem. Soc., 2025, 147, 31911
DOI: 10.1021/jacs.5c09551

A bound reaction intermediate sheds light on the mechanism of nitrogenase

Daniel Sippel, Michael Rohde, Julia Netzer, Christian Trncik, Jakob Gies, Katharina Grunau, Ivana Djurdjevic, Laure Decamps, Susana L. A. Andrade and Oliver Einsle

Science, 2018, 359, 1484
DOI: 10.1126/science.aar2765

Controlled Incorporation of Nitrides into W‐Fe‐S Clusters

Gan Xu, Jie Zhou, Zheng Wang, Richard H. Holm and Xu‐Dong Chen

Angewandte Chemie, 2019, 131, 16621
DOI: 10.1002/ange.201908968

QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site

Bardi Benediktsson and Ragnar Bjornsson

Inorg. Chem., 2017, 56, 13417
DOI: 10.1021/acs.inorgchem.7b02158

QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase

Hao Jiang, Oskar K. G. Svensson and Ulf Ryde

Inorg. Chem., 2022, 61, 18067
DOI: 10.1021/acs.inorgchem.2c02488

Synthetic models of the nitrogenase FeMo cofactor

Yun-Yu Xu, Xue-Lian Jiang, Jia-Lu Chai, Shu-Juan Qiu, Juan He, Gan Xu, Jia Wei, Qiu-Xiang Yu, Hong-Ying Zhang, Yue Li, Xiao-Wen Zhang, Guo-Liang Cao, Yong Li, Yun-Shu Cui, Cong-Qiao Xu, Jun Li and Xu-Dong Chen

Proc. Natl. Acad. Sci. U.S.A., 2025, 122
DOI: 10.1073/pnas.2419655122

Biomimetic [MFe3S4]3+ Cubanes (M = V/Mo) as Catalysts for a Fischer–Tropsch-like Hydrocarbon Synthesis─A Computational Study

Maxim Barchenko, Thomas Malcomson, Patrick J. O’Malley and Sam P. de Visser

Inorg. Chem., 2025, 64, 479
DOI: 10.1021/acs.inorgchem.4c04995

How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes

Wan-Lu Li, Yong Li, Jun Li and Teresa Head-Gordon

Chem Catalysis, 2023, 3, 100662
DOI: 10.1016/j.checat.2023.100662

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

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

Angewandte Chemie, 2015, 127, 13447
DOI: 10.1002/ange.201505930

High‐Spin and Reactive Fe13 Cluster with Exposed Metal Sites

Anna G. Scott, Diogo Alves Galico, Isabel Bogacz, Paul H. Oyala, Junko Yano, Elizaveta A. Suturina, Muralee Murugesu and Theodor Agapie

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202313880

Rh K-Edge High-Energy-Resolution Fluorescence-Detected X-ray Absorption Near-Edge Structure Spectroscopy Reveals Deactivated RhAlOx Structure in Aged Rh/γ-Al2O3 Catalyst

Mizuki Sato, Keisuke Awaya, Masayuki Tsushida, Masato Machida, Nozomu Hiraoka and Junya Ohyama

ACS Catal., 2025, 15, 6466
DOI: 10.1021/acscatal.5c00633

Dinitrogen binding and activation at a molybdenum–iron–sulfur cluster

Alex McSkimming and Daniel L. M. Suess

Nat. Chem., 2021, 13, 666
DOI: 10.1038/s41557-021-00701-6

Synthesis of a Fe3–Carbyne Motif by Oxidation of an Alkyl Ligated Iron–Sulfur (WFe3S3) Cluster

Anna G. Scott and Theodor Agapie

J. Am. Chem. Soc., 2023, 145, 2
DOI: 10.1021/jacs.2c04826

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

Amy L. Speelman, Ilija Čorić, Casey Van Stappen, Serena DeBeer, Brandon Q. Mercado and Patrick L. Holland

J. Am. Chem. Soc., 2019, 141, 13148
DOI: 10.1021/jacs.9b05353

Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand

Hao Jiang and Ulf Ryde

Chemistry A European J, 2022, 28
DOI: 10.1002/chem.202103933

Comparing Molecular Mechanisms in Solar NH3 Production and Relations with CO2 Reduction

Domenico Mallamace, Georgia Papanikolaou, Siglinda Perathoner, Gabriele Centi and Paola Lanzafame

IJMS, 2020, 22, 139
DOI: 10.3390/ijms22010139

α-Hydroxy coordination of mononuclear vanadyl citrate, malate and S-citramalate with N-heterocycle ligand, implying a new protonation pathway of iron–vanadium cofactor in nitrogenase

Can-Yu Chen, Mao-Long Chen, Hong-Bin Chen, Hongxin Wang, Stephen P. Cramer and Zhao-Hui Zhou

Journal of Inorganic Biochemistry, 2014, 141, 114
DOI: 10.1016/j.jinorgbio.2014.08.003

A New Nitrogenase Mechanism Using a CFe8S9 Model: Does H2 Elimination Activate the Complex to N2 Addition to the Central Carbon Atom?

Michael L. McKee

J. Phys. Chem. A, 2016, 120, 754
DOI: 10.1021/acs.jpca.5b10384

Bond-valence analyses of the crystal structures of FeMo/V cofactors in FeMo/V proteins

Wan-Ting Jin, Min Yang, Shuang-Shuang Zhu and Zhao-Hui Zhou

Acta Crystallogr D Struct Biol, 2020, 76, 428
DOI: 10.1107/S2059798320003952

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement

Lili Cao, Octav Caldararu and Ulf Ryde

J. Phys. Chem. B, 2017, 121, 8242
DOI: 10.1021/acs.jpcb.7b02714

Active sites without restraints: high-resolution analysis of metal cofactors

Eva-Maria Burger, Susana LA Andrade and Oliver Einsle

Current Opinion in Structural Biology, 2015, 35, 32
DOI: 10.1016/j.sbi.2015.07.016

Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand

Lili Cao and Ulf Ryde

Journal of Catalysis, 2020, 391, 247
DOI: 10.1016/j.jcat.2020.08.028

Kβ X‐Ray Emission Spectroscopic Study of a Second‐Row Transition Metal (Mo) and Its Application to Nitrogenase‐Related Model Complexes

Rebeca G. Castillo, Justin T. Henthorn, Jeremy McGale, Dimitrios Maganas and Serena DeBeer

Angew Chem Int Ed, 2020, 59, 12965
DOI: 10.1002/anie.202003621

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

Joanna K. Kowalska, Justin T. Henthorn, Casey Van Stappen, Christian Trncik, Oliver Einsle, David Keavney and Serena DeBeer

Angew Chem Int Ed, 2019, 58, 9373
DOI: 10.1002/anie.201901899

CO Binding to the FeV Cofactor of CO‐Reducing Vanadium Nitrogenase at Atomic Resolution

Michael Rohde, Katharina Grunau and Oliver Einsle

Angew Chem Int Ed, 2020, 59, 23626
DOI: 10.1002/anie.202010790

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

Joanna K. Kowalska, Justin T. Henthorn, Casey Van Stappen, Christian Trncik, Oliver Einsle, David Keavney and Serena DeBeer

Angewandte Chemie, 2019, 131, 9473
DOI: 10.1002/ange.201901899

Mixed-Valent Diiron μ-Carbyne, μ-Hydride Complexes: Implications for Nitrogenase

Charles H. Arnett, Isabel Bogacz, Ruchira Chatterjee, Junko Yano, Paul H. Oyala and Theodor Agapie

J. Am. Chem. Soc., 2020, 142, 18795
DOI: 10.1021/jacs.0c05920

Model Calculations Suggest that the Central Carbon in the FeMo-Cofactor of Nitrogenase Becomes Protonated in the Process of Nitrogen Fixation

Per E. M. Siegbahn

J. Am. Chem. Soc., 2016, 138, 10485
DOI: 10.1021/jacs.6b03846

Highly Activated Terminal Carbon Monoxide Ligand in an Iron–Sulfur Cluster Model of FeMco with Intermediate Local Spin State at Fe

Linh N. V. Le, Justin P. Joyce, Paul H. Oyala, Serena DeBeer and Theodor Agapie

J. Am. Chem. Soc., 2024, 146, 5045
DOI: 10.1021/jacs.3c12025

Electron Redistribution within the Nitrogenase Active Site FeMo-Cofactor During Reductive Elimination of H2 to Achieve N≡N Triple-Bond Activation

Dmitriy A. Lukoyanov, Zhi-Yong Yang, Dennis R. Dean, Lance C. Seefeldt, Simone Raugei and Brian M. Hoffman

J. Am. Chem. Soc., 2020, 142, 21679
DOI: 10.1021/jacs.0c07914

General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers

Tiago Leyser da Costa Gouveia, Dimitrios Maganas and Frank Neese

J. Phys. Chem. A, 2025, 129, 330
DOI: 10.1021/acs.jpca.4c05228

Assignment of protonated R-homocitrate in extracted FeMo-cofactor of nitrogenase via vibrational circular dichroism spectroscopy

Lan Deng, Hongxin Wang, Christie H. Dapper, William E. Newton, Sergey Shilov, Shunlin Wang, Stephen P. Cramer and Zhao-Hui Zhou

Commun Chem, 2020, 3
DOI: 10.1038/s42004-020-00392-z

Second and Outer Coordination Sphere Effects in Nitrogenase, Hydrogenase, Formate Dehydrogenase, and CO Dehydrogenase

Sven T. Stripp, Benjamin R. Duffus, Vincent Fourmond, Christophe Léger, Silke Leimkühler, Shun Hirota, Yilin Hu, Andrew Jasniewski, Hideaki Ogata and Markus W. Ribbe

Chem. Rev., 2022, 122, 11900
DOI: 10.1021/acs.chemrev.1c00914

The Fe Protein: An Unsung Hero of Nitrogenase

Andrew Jasniewski, Nathaniel Sickerman, Yilin Hu and Markus Ribbe

Inorganics, 2018, 6, 25
DOI: 10.3390/inorganics6010025

Molybdenum–Iron–Sulfur Cluster with a Bridging Carbide Ligand as a Partial FeMoco Model: CO Activation, EPR Studies, and Bonding Insight

Linh N. V. Le, Tianyi He, Justin P. Joyce, Paul H. Oyala, Serena DeBeer and Theodor Agapie

J. Am. Chem. Soc., 2025, 147, 11216
DOI: 10.1021/jacs.4c17893

Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase

Hao Jiang, Oskar K. G. Svensson and Ulf Ryde

Molecules, 2022, 28, 65
DOI: 10.3390/molecules28010065

Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B

Hao Jiang, Oskar K. G. Svensson, Lili Cao and Ulf Ryde

Angew Chem Int Ed, 2022, 61
DOI: 10.1002/anie.202208544

Electron Transfer in Nitrogenase

Hannah L. Rutledge and F. Akif Tezcan

Chem. Rev., 2020, 120, 5158
DOI: 10.1021/acs.chemrev.9b00663

On the Use of Normalized Metrics for Density Sensitivity Analysis in DFT

Carlos Martín-Fernández and Jeremy N. Harvey

J. Phys. Chem. A, 2021, 125, 4639
DOI: 10.1021/acs.jpca.1c01290

Comprehensive Understanding of the Thriving Ambient Electrochemical Nitrogen Reduction Reaction

Xue Zhao, Guangzhi Hu, Gao‐Feng Chen, Haibo Zhang, Shusheng Zhang and Haihui Wang

Advanced Materials, 2021, 33
DOI: 10.1002/adma.202007650

Metal–Sulfur Compounds in N2 Reduction and Nitrogenase-Related Chemistry

Kazuki Tanifuji and Yasuhiro Ohki

Chem. Rev., 2020, 120, 5194
DOI: 10.1021/acs.chemrev.9b00544

What Is the Structure of the E4 Intermediate in Nitrogenase?

Lili Cao and Ulf Ryde

J. Chem. Theory Comput., 2020, 16, 1936
DOI: 10.1021/acs.jctc.9b01254

Bioinspired Framework Catalysts: From Enzyme Immobilization to Biomimetic Catalysis

Kun-Yu Wang, Jiaqi Zhang, Yu-Chuan Hsu, Hengyu Lin, Zongsu Han, Jiandong Pang, Zhentao Yang, Rong-Ran Liang, Wei Shi and Hong-Cai Zhou

Chem. Rev., 2023, 123, 5347
DOI: 10.1021/acs.chemrev.2c00879

Nitrogen reduction to ammonia triggered by heterobimetallic uranium-group 10 metal complexes of phosphinoaryl oxides: A relativistic DFT study

Raza ullah shah Bacha, Dong-Mei Su and Qing-Jiang Pan

Molecular Catalysis, 2022, 525, 112345
DOI: 10.1016/j.mcat.2022.112345

Evidence for Low-Valent Electronic Configurations in Iron–Sulfur Clusters

Alexandra C. Brown, Niklas B. Thompson and Daniel L. M. Suess

J. Am. Chem. Soc., 2022, 144, 9066
DOI: 10.1021/jacs.2c01872

Preliminary Assignment of Protonated and Deprotonated Homocitrates in Extracted FeMo-Cofactors by Comparisons with Molybdenum(IV) Lactates and Oxidovanadium Glycolates

Wan-Ting Jin, Hongxin Wang, Si-Yuan Wang, Christie H. Dapper, Xing Li, William E. Newton, Zhao-Hui Zhou and Stephen P. Cramer

Inorg. Chem., 2019, 58, 2523
DOI: 10.1021/acs.inorgchem.8b03108

Investigating the Molybdenum Nitrogenase Mechanistic Cycle Using Spectroelectrochemistry

Kushal Sengupta, Justin P. Joyce, Laure Decamps, Liqun Kang, Ragnar Bjornsson, Olaf Rüdiger and Serena DeBeer

J. Am. Chem. Soc., 2025, 147, 2099
DOI: 10.1021/jacs.4c16047

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

Joanna Kowalska and Serena DeBeer

Biochimica et Biophysica Acta (BBA) - Molecular Cell Research, 2015, 1853, 1406
DOI: 10.1016/j.bbamcr.2014.11.027

Catalysts for nitrogen reduction to ammonia

Shelby L. Foster, Sergio I. Perez Bakovic, Royce D. Duda, Sharad Maheshwari, Ross D. Milton, Shelley D. Minteer, Michael J. Janik, Julie N. Renner and Lauren F. Greenlee

Nat Catal, 2018, 1, 490
DOI: 10.1038/s41929-018-0092-7

Spin States, Bonding and Magnetism in Mixed‐Valence Iron(0)‐Iron(II) Complexes**

Daniel Kim, Daniel W. N. Wilson, Majed S. Fataftah, Brandon Q. Mercado and Patrick L. Holland

Chemistry A European J, 2022, 28
DOI: 10.1002/chem.202104431

A realistic in silico model for structure/function studies of molybdenum–copper CO dehydrogenase

Dalia Rokhsana, Tao A. G. Large, Morgan C. Dienst, Marius Retegan and Frank Neese

J Biol Inorg Chem, 2016, 21, 491
DOI: 10.1007/s00775-016-1359-6

Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron–Vanadium Cofactor

Bardi Benediktsson and Ragnar Bjornsson

Inorg. Chem., 2020, 59, 11514
DOI: 10.1021/acs.inorgchem.0c01320

Understanding the Electronic Structure Basis for N2 Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation

Yunjie Pang and Ragnar Bjornsson

Inorg. Chem., 2023, 62, 5357
DOI: 10.1021/acs.inorgchem.2c03967

Solid and solution chemistry of protonated and deprotonated mononuclear molybdenum(VI) citrates

Rong-Hua Zhang, Xin-Wen Zhou, Xin Dong and Zhao-Hui Zhou

Journal of Coordination Chemistry, 2017, 70, 93
DOI: 10.1080/00958972.2016.1246721

Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco

Bardi Benediktsson and Ragnar Bjornsson

J. Chem. Theory Comput., 2022, 18, 1437
DOI: 10.1021/acs.jctc.1c00753

Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

Prutthipong Tsuppayakorn-aek, Wiwittawin Sukmas, Rajeev Ahuja, Wei Luo and Thiti Bovornratanaraks

Sci Rep, 2021, 11
DOI: 10.1038/s41598-021-83468-7

On the Shoulders of Giants—Reaching for Nitrogenase

Oliver Einsle

Molecules, 2023, 28, 7959
DOI: 10.3390/molecules28247959

Nitrogenase Cofactor: Inspiration for Model Chemistry

Ivana Djurdjevic, Oliver Einsle and Laure Decamps

Chemistry An Asian Journal, 2017, 12, 1447
DOI: 10.1002/asia.201700478

Three-Coordinate Nickel and Metal–Metal Interactions in a Heterometallic Iron–Sulfur Cluster

Daniel W. N. Wilson, Majed S. Fataftah, Zachary Mathe, Brandon Q. Mercado, Serena DeBeer and Patrick L. Holland

J. Am. Chem. Soc., 2024, 146, 4013
DOI: 10.1021/jacs.3c12157

Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase

Justin Bergmann, Esko Oksanen and Ulf Ryde

Journal of Inorganic Biochemistry, 2021, 219, 111426
DOI: 10.1016/j.jinorgbio.2021.111426

XPS study of the thermal stability of passivated NiCrFeCoMo multi‐principal element alloy surfaces

Xueying Wang, Dimitri Mercier, Sandrine Zanna, Antoine Seyeux, Loïc Perriere, Mathilde Laurent‐Brocq, Ivan Guillot, Vincent Maurice and Philippe Marcus

Surface & Interface Analysis, 2023, 55, 457
DOI: 10.1002/sia.7193

Insight into the Iron–Molybdenum Cofactor of Nitrogenase from Synthetic Iron Complexes with Sulfur, Carbon, and Hydride Ligands

Ilija Čorić and Patrick L. Holland

J. Am. Chem. Soc., 2016, 138, 7200
DOI: 10.1021/jacs.6b00747

Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations

Lili Cao, Octav Caldararu and Ulf Ryde

J. Chem. Theory Comput., 2018, 14, 6653
DOI: 10.1021/acs.jctc.8b00778

The Spectroscopy of Nitrogenases

Casey Van Stappen, Laure Decamps, George E. Cutsail, Ragnar Bjornsson, Justin T. Henthorn, James A. Birrell and Serena DeBeer

Chem. Rev., 2020, 120, 5005
DOI: 10.1021/acs.chemrev.9b00650

An Introduction to the Role of Molybdenum and Tungsten in Biology

Helder M. Marques

Inorganics, 2025, 13, 219
DOI: 10.3390/inorganics13070219

Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase

Magne Torbjörnsson and Ulf Ryde

Electron. Struct., 2021, 3, 034005
DOI: 10.1088/2516-1075/ac1a63

A high-energy Laue X-ray emission spectrometer at the FXE instrument at the European XFEL

X. Huang, Y. Uemura, F. Ardana-Lamas, P. Frankenberger, M. Knoll, H. Yousef, H. Wang, S. Heder, M. Nachtegaal, G. Smolentsev, L. Wang, L. F. Zhu, C. Milne and F.A. Lima

J Synchrotron Rad, 2025, 32, 506
DOI: 10.1107/S1600577525001389

Atomic Modulation, Structural Design, and Systematic Optimization for Efficient Electrochemical Nitrogen Reduction

Yiyin Huang, Dickson D. Babu, Zhen Peng and Yaobing Wang

Advanced Science, 2020, 7
DOI: 10.1002/advs.201902390

General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin–Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems

Tiago Leyser da Costa Gouveia, Lucas Lang, Dimitrios Maganas and Frank Neese

J. Phys. Chem. A, 2025, 129, 9486
DOI: 10.1021/acs.jpca.5c05086

Synthesis and Mechanism of Formation of Hydride–Sulfide Complexes of Iron

Nicholas A. Arnet, Sean F. McWilliams, Daniel E. DeRosha, Brandon Q. Mercado and Patrick L. Holland

Inorg. Chem., 2017, 56, 9185
DOI: 10.1021/acs.inorgchem.7b01230

Understanding irradiation damage in high-temperature superconductors for fusion reactors using high resolution X-ray absorption spectroscopy

Rebecca J. Nicholls, Sofia Diaz-Moreno, William Iliffe, Yatir Linden, Tayebeh Mousavi, Matteo Aramini, Mohsen Danaie, Chris R. M. Grovenor and Susannah C. Speller

Commun Mater, 2022, 3
DOI: 10.1038/s43246-022-00272-0

Bindung von CO am FeV‐Cofaktor der CO‐reduzierenden Vanadium‐Nitrogenase bei atomarer Auflösung

Michael Rohde, Katharina Grunau and Oliver Einsle

Angewandte Chemie, 2020, 132, 23833
DOI: 10.1002/ange.202010790

Experimentally Assessing the Electronic Structure and Spin-State Energetics in MnFe Dimers Using 1s3p Resonant Inelastic X-ray Scattering

Rebeca G. Castillo, Benjamin E. Van Kuiken, Thomas Weyhermüller and Serena DeBeer

Inorg. Chem., 2024, 63, 18468
DOI: 10.1021/acs.inorgchem.4c01538

Strong Electron Correlation in Nitrogenase Cofactor, FeMoco

Jason M. Montgomery and David A. Mazziotti

J. Phys. Chem. A, 2018, 122, 4988
DOI: 10.1021/acs.jpca.8b00941

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

Joanna K. Kowalska, Brahamjot Nayyar, Julian A. Rees, Christine E. Schiewer, Sonny C. Lee, Julie A. Kovacs, Franc Meyer, Thomas Weyhermüller, Edwige Otero and Serena DeBeer

Inorg. Chem., 2017, 56, 8147
DOI: 10.1021/acs.inorgchem.7b00852

Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase

Ian Dance

ChemBioChem, 2020, 21, 1671
DOI: 10.1002/cbic.201900636

Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis

Nico Spiller, Vijay Gopal Chilkuri, Serena DeBeer and Frank Neese

Eur J Inorg Chem, 2020, 2020, 1525
DOI: 10.1002/ejic.202000033

Catalysis and structure of nitrogenases

Oliver Einsle

Current Opinion in Structural Biology, 2023, 83, 102719
DOI: 10.1016/j.sbi.2023.102719

Reactivity, Mechanism, and Assembly of the Alternative Nitrogenases

Andrew J. Jasniewski, Chi Chung Lee, Markus W. Ribbe and Yilin Hu

Chem. Rev., 2020, 120, 5107
DOI: 10.1021/acs.chemrev.9b00704

Structural Enzymology of Nitrogenase Enzymes

Oliver Einsle and Douglas C. Rees

Chem. Rev., 2020, 120, 4969
DOI: 10.1021/acs.chemrev.0c00067

Nitrogenase inspired artificial photosynthetic nitrogen fixation

Shu-Lin Meng, Xu-Bing Li, Chen-Ho Tung and Li-Zhu Wu

Chem, 2021, 7, 1431
DOI: 10.1016/j.chempr.2020.11.002

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

Julian A. Rees, Aleksandra Wandzilak, Dimitrios Maganas, Nicole I. C. Wurster, Stefan Hugenbruch, Joanna K. Kowalska, Christopher J. Pollock, Frederico A. Lima, Kenneth D. Finkelstein and Serena DeBeer

J Biol Inorg Chem, 2016, 21, 793
DOI: 10.1007/s00775-016-1358-7

X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers

Camilla Abbehausen, Raphael Enoque Ferraz de Paiva, Ragnar Bjornsson, Saulo Quintana Gomes, Zhifeng Du, Pedro Paulo Corbi, Frederico Alves Lima and Nicholas Farrell

Inorg. Chem., 2018, 57, 218
DOI: 10.1021/acs.inorgchem.7b02406

Electron Paramagnetic Resonance and Magnetic Circular Dichroism Spectra of the Nitrogenase M Cluster Precursor Suggest Sulfur Migration upon Oxidation: A Proposal for Substrate and Inhibitor Binding

Kresimir Rupnik, Kazuki Tanifuji, Lee Rettberg, Markus W. Ribbe, Yilin Hu and Brian J. Hales

ChemBioChem, 2020, 21, 1767
DOI: 10.1002/cbic.201900681

Towards operando IR‐ and UV‐vis‐Spectro‐Electrochemistry: A Comprehensive Matrix Factorisation Study on Sensitive and Transient Molybdenum and Tungsten Mono‐Dithiolene Complexes**

Benedict J. Elvers, Mathias Sawall, Elisabeth Oberem, Kilian Heckenberger, Ralf Ludwig, Klaus Neymeyr, Carola Schulzke, Vera Krewald and Christian Fischer

Chemistry Methods, 2021, 1, 22
DOI: 10.1002/cmtd.202000040

Influence of the protein and DFT method on the broken‐symmetry and spin states in nitrogenase

Lili Cao and Ulf Ryde

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25627

Computational Study on the Influence of Mo/V Centers on the Electronic Structure and Hydrazine Reduction Capability of [MFe3S4]3+/2+ Complexes

Maxim Barchenko, Thomas Malcomson, Sam P. de Visser and Patrick J. O’Malley

Inorg. Chem., 2023, 62, 16401
DOI: 10.1021/acs.inorgchem.3c02072

Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N 2 reduction

Simone Raugei, Lance C. Seefeldt and Brian M. Hoffman

Proc. Natl. Acad. Sci. U.S.A., 2018, 115
DOI: 10.1073/pnas.1810211115

X-Ray Absorption Spectroscopy Measurements of Cu-ProIAPP Complexes at Physiological Concentrations

Emiliano De Santis, Emma Shardlow, Francesco Stellato, Olivier Proux, Giancarlo Rossi, Christopher Exley and Silvia Morante

Condensed Matter, 2019, 4, 13
DOI: 10.3390/condmat4010013

High‐Spin and Reactive Fe13 Cluster with Exposed Metal Sites

Anna G. Scott, Diogo Alves Galico, Isabel Bogacz, Paul H. Oyala, Junko Yano, Elizaveta A. Suturina, Muralee Murugesu and Theodor Agapie

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202313880