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

Inorganic chemistry, 2023-04, Vol.62 (14), p.5357-5375

2023

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

Inorganic chemistry, 2017-11, Vol.56 (21), p.13417-13429

2017

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

Inorganic chemistry, 2017-02, Vol.56 (3), p.1470-1477

2017

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

Physical chemistry chemical physics : PCCP, 2023-07, Vol.25 (31), p.21020-21036

2023

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QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure

Chemical communications (Cambridge, England), 2018, Vol.54 (53), p.7310-7313

2018

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

Inorganic chemistry, 2019-02, Vol.58 (3), p.1886-1894

2019

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Multistep Explicit Solvation Protocol for Calculation of Redox Potentials

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.52-67

2019

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Mechanistic Aspects of Rhodium-Catalyzed Isoprene Hydroformylation: A Computational Study

Organometallics, 2024-02, Vol.43 (4), p.481-494

2024

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

Angewandte Chemie (International ed.), 2020-09, Vol.59 (38), p.16786-16794

International ed. in English, 2020

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

Angewandte Chemie International Edition, 2015-11, Vol.54 (45), p.13249-13252

International ed. in English, 2015

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

Journal of biological inorganic chemistry, 2015-03, Vol.20 (2), p.447-460

2015

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

Chemical science (Cambridge), 2014-01, Vol.5 (8), p.3096-3103

2014

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

Inorganic chemistry, 2016-05, Vol.55 (9), p.4485-4497

2016

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Synthesis, Characterization, and Reaction Studies of Pd(II) Tripeptide Complexes

Molecules (Basel, Switzerland), 2021-08, Vol.26 (17), p.5169

2021

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Structural correlations of nitrogenase active sites using nuclear resonance vibrational spectroscopy and QM/MM calculations

Faraday discussions, 2023-07, Vol.243, p.253-269

2023

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Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

Chemical science (Cambridge), 2023-03, Vol.14 (11), p.2826-2838

2023

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CO to Isonitrile Substitution in Iron Cyclopentadienone Complexes: A Class of Active Iron Catalysts for Borrowing Hydrogen Strategies

ACS catalysis, 2024-05, Vol.14 (10), p.7795-7805

2024

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

Inorganic chemistry, 2020-08, Vol.59 (16), p.11514-11527

2020

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

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (31), p.212-2136

2023

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Comprehensive structural, infrared spectroscopic and kinetic investigations of the roles of the active-site arginine in bidirectional hydrogen activation by the [NiFe]-hydrogenase ‘Hyd-2’ from Escherichia coli

Chemical science (Cambridge), 2023-08, Vol.14 (32), p.8531-8551

2023

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

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1437-1457

2022

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Role of N–Oxide Moieties in Tuning Supramolecular Gel-State Properties

Gels, 2020-11, Vol.6 (4), p.41

2020

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Understanding the Electronic Structure Basis for N 2 Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation

Inorganic chemistry, 2023-04, Vol.62 (14), p.5357-5375

2023

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Electron interactions with the heteronuclear carbonyl precursor H2FeRu3(CO)13 and comparison with HFeCo3(CO)12: from fundamental gas phase and surface science studies to focused electron beam induced deposition

Beilstein journal of nanotechnology, 2018, Vol.9 (1), p.555-579

2018

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

Chemistry : a European journal, 2021-12, Vol.27 (67), p.16788-16800

2021

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

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

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

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

QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure

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

Multistep Explicit Solvation Protocol for Calculation of Redox Potentials

Mechanistic Aspects of Rhodium-Catalyzed Isoprene Hydroformylation: A Computational Study

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

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

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

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

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

Synthesis, Characterization, and Reaction Studies of Pd(II) Tripeptide Complexes

Structural correlations of nitrogenase active sites using nuclear resonance vibrational spectroscopy and QM/MM calculations

Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

CO to Isonitrile Substitution in Iron Cyclopentadienone Complexes: A Class of Active Iron Catalysts for Borrowing Hydrogen Strategies

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

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

Comprehensive structural, infrared spectroscopic and kinetic investigations of the roles of the active-site arginine in bidirectional hydrogen activation by the [NiFe]-hydrogenase ‘Hyd-2’ from Escherichia coli

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

Role of N–Oxide Moieties in Tuning Supramolecular Gel-State Properties

Understanding the Electronic Structure Basis for N 2 Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation

Electron interactions with the heteronuclear carbonyl precursor H2FeRu3(CO)13 and comparison with HFeCo3(CO)12: from fundamental gas phase and surface science studies to focused electron beam induced deposition

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

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