Simone Raugei

Pacific Northwest National Laboratory — United States

Energy · Physical Sciences

50h-index6.7kcitations227works3.52yr avg
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Research Topics

Metalloenzymes and iron-sulfur proteins(68), Electrocatalysts for Energy Conversion(65), Crystallization and Solubility Studies(40), X-ray Diffraction in Crystallography(40), Ammonia Synthesis and Nitrogen Reduction(27)

Publications226 total

Geometry, Spin Coupling, and Dielectric Control of Redox Potentials in [4Fe–4S] Clusters
2026Open Access
Confinement-controlled selective CO2 insertion into a dicopper dihydride core: A multiscale mechanistic study
The Journal of Chemical Physics·2025Open Access
Toward a Unified Kinetic Model of Nitrogenase Catalysis
ACS Catalysis·2025· 2 cited
ADEPT: A Pedagogical Framework for Integrating Agentic AI with Deterministic Scientific Workflows
2025Open Access
Paired Neural Network for Matching Experimental and Predicted Infrared Spectra
Analytical Chemistry·2025
Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles
ACS Catalysis·2025· 2 cited
Tuning Catalytic Reactivity via Wetting Control through Oxygen Vacancies: Ru Clusters on Anatase TiO<sub>2</sub> and CeO<sub>2</sub> Supports
Journal of the American Chemical Society·2025· 6 cited
Effect of Charge and Analyte Structure on Amino Acid–Water Droplets
The Journal of Physical Chemistry A·2025
The Properties That Allow Tuning the Reduction Potentials over a Volt Range in Biological Iron/Sulfur Clusters
The Journal of Physical Chemistry Letters·2025· 1 citedOpen Access
Hydrogen Adsorption, Reactivity, and Catalysis on Colloidal Iron Carbide Nanoparticles
ACS Catalysis·2025· 2 citedOpen Access
Mechanistic Insights into Molecular Copper Hydride Catalysis: the Kinetic Stability of CuH Monomers toward Aggregation is a Critical Parameter for Catalyst Performance
Journal of the American Chemical Society·2025· 4 cited
Structural and Mechanistic Advances in the Chemistry of Methyl-Coenzyme M Reductase (MCR)
Accounts of Chemical Research·2025· 6 cited
The Role of Surface Hydroxyls in Dehydration and Dehydrogenation of Formic Acid on Fe <sub>3</sub> O <sub>4</sub> (001)
The Journal of Physical Chemistry C·2025· 4 cited
The Role of Surface Hydroxyls in Dehydration and Dehydrogenation of Formic Acid on Fe3O4(001)
2025Open Access
Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe<sub>2</sub>S<sub>2</sub>(SCH<sub>3</sub>)<sub>4</sub>]<sup>2–,3–,4–</sup>, [Fe<sub>2</sub>S<sub>2</sub>(SCys)<sub>4</sub>]<sup>2–</sup>, [Fe<sub>2</sub>S<sub>2</sub>(S-<i>p</i>-tol)<sub>4</sub>]<sup>2–</sup>, and [Fe<sub>2</sub>S<sub>2</sub>(S-<i>o</i>-xyl)<sub>4</sub>]<sup>2–</sup> Complexes
Journal of Chemical Theory and Computation·2024· 8 citedOpen Access
Dynamic Activation of Single-Atom Catalysts by Reaction Intermediates: Conversion of Formic Acid on Rh/Fe <sub>3</sub> O <sub>4</sub> (001)
ACS Catalysis·2024· 5 citedOpen Access
Dynamic Activation of Single Atom Catalysts by Reaction Intermediates: Conversion of Formic Acid on Rh-Fe3O4(001)
2024· 2 citedOpen Access
Molecular mechanism of trehalose 6-phosphate inhibition of the plant metabolic sensor kinase SnRK1
Science Advances·2024· 26 citedOpen Access
Active Site Ensembles on Ni2P Surfaces Tune Electrocatalytic Nitrate Reduction Selectivity
2024· 1 citedOpen Access
Abstract 1650 Understanding metal preferences in homologous acetone carboxylases
Journal of Biological Chemistry·2024Open Access
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Frequent Co-authors

R. Morris Bullock(16), Lance C. Seefeldt(10), Daniel L. DuBois(10), Brian M. Hoffman(8), Paolo Carloni(8), Bojana Ginovska(7), Shentan Chen(7), Wendy J. Shaw(6), Monte L. Helm(6), Michael L. Klein(6), Michel Dupuis(6), Dennis R. Dean(5), Molly O’Hagan(5), Jenny Y. Yang(5), John W. Peters(5), Eric S. Wiedner(5), Roger Rousseau(5), Neeraj Kumar(4), James M. Mayer(4), Ming-Hsun Ho(4)