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Chemistry

D-Index
53
Citations
7205
World Ranking
13337
National Ranking
3495

Overview

Simone Raugei is affiliated with the Pacific Northwest National Laboratory in the United States. Their research primarily focuses on energy and chemistry, with significant contributions to renewable energy, sustainability, materials chemistry, catalysis, inorganic chemistry, and molecular biology.

The scientist's work covers various main topics including:

  • Metalloenzymes and iron-sulfur proteins
  • Electrocatalysts for energy conversion
  • Ammonia synthesis and nitrogen reduction
  • Metal-catalyzed oxygenation mechanisms
  • Mass spectrometry techniques and applications
  • CO2 reduction techniques and catalysts
  • Catalytic processes in materials science

Simone Raugei has published frequently in several scientific venues. The most common publication outlets include:

  • Journal of the American Chemical Society
  • ACS Catalysis
  • Biophysical Journal
  • OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
  • Inorganic Chemistry

Frequent collaborators include:

  • Bojana Ginovska (13 publications)
  • R. Morris Bullock (10 publications)
  • Samantha I. Johnson (9 publications)
  • Marcel D. Baer (9 publications)
  • John W. Peters (8 publications)

Some notable recent papers by Simone Raugei are:

  • Reduction of Substrates by Nitrogenases, 2020, Chemical Reviews
  • Molecular Catalysts with Diphosphine Ligands Containing Pendant Amines, 2022, Chemical Reviews
  • Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe-N-C Materials, 2022, Journal of the American Chemical Society
  • Selectivity-Determining Steps in O2 Reduction Catalyzed by Iron(tetramesitylporphyrin), 2020, Journal of the American Chemical Society
  • Electron Redistribution within the Nitrogenase Active Site FeMo-Cofactor During Reductive Elimination of H2 to Achieve N≡N Triple-Bond Activation, 2020, Journal of the American Chemical Society

The scientific work of Simone Raugei spans fundamental studies of enzyme mechanisms and catalytic processes, with a focus on both computational and experimental approaches to energy conversion and environmental sustainability. Their research integrates aspects of inorganic chemistry and molecular-level investigations to address challenges in catalytic reactions and renewable energy technologies.

Best Publications

  • Reduction of Substrates by Nitrogenases

    Lance C. Seefeldt;Zhi Yong Yang;Dmitriy A. Lukoyanov;Derek F. Harris

  • Triggering dynamics of the high-pressure benzene amorphization.

    Lucia Ciabini;Lucia Ciabini;Mario Santoro;Mario Santoro;Federico A. Gorelli;Federico A. Gorelli;Roberto Bini;Roberto Bini

  • Homogenous Electrocatalytic Oxygen Reduction Rates Correlate with Reaction Overpotential in Acidic Organic Solutions.

    Michael L. Pegis;Bradley A. McKeown;Neeraj Kumar;Kai Lang

  • An ab initio study of water molecules in the bromide ion solvation shell

    Simone Raugei;Michael L. Klein

  • High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine

    Michael P. Stewart;Ming Hsun Ho;Stefan Wiese;Mary Lou Lindstrom

  • Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen

    Molly J. O'Hagan;Wendy J. Shaw;Simone Raugei;Shentan Chen

  • The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase.

    Thanyaporn Wongnate;Dariusz Sliwa;Bojana Ginovska;Dayle Smith

  • Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N2 reduction

    Simone Raugei;Lance C. Seefeldt;Brian M. Hoffman

  • Molecular Catalysts with Diphosphine Ligands Containing Pendant Amines.

    Unknown

  • Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin.

    Michael L. Pegis;Daniel J. Martin;Catherine F. Wise;Anna C. Brezny

  • Proton Delivery and Removal in [Ni(PR2NR'2)2]2+ Hydrogen Production and Oxidation Catalysts

    Molly Ohagan;Ming Hsun Ho;Jenny Y. Yang;Aaron M. Appel

  • Energy Transduction in Nitrogenase.

    Lance C. Seefeldt;Brian M. Hoffman;John W. Peters;Simone Raugei;Simone Raugei

  • The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes

    Simone Raugei;Shentan Chen;Ming Hsun Ho;Bojana Ginovska-Pangovska

  • Distant protonated pyridine groups in water-soluble iron porphyrin electrocatalysts promote selective oxygen reduction to water

    Benjamin D. Matson;Colin T. Carver;Amber L. Von Ruden;Jenny Y. Yang

  • Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations

    Matteo Dal Peraro;Paolo Ruggerone;Simone Raugei;Francesco Luigi Gervasio

  • Calculation of redox properties: understanding short- and long-range effects in rubredoxin.

    Marialore Sulpizi;Simone Raugei;Joost VandeVondele;Paolo Carloni

  • Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines

    Jenny Y. Yang;Shentan Chen;William G. Dougherty;W. Scott Kassel

  • Polarization effects and charge transfer in the KcsA potassium channel

    Denis Bucher;Simone Raugei;Leonardo Guidoni;Leonardo Guidoni;Matteo Dal Peraro

  • Solute–Solvent Charge Transfer in Aqueous Solution

    Matteo Dal Peraro;Simone Raugei;Paolo Carloni;Michael L. Klein

  • Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase

    Bojana Ginovska-Pangovska;Ming Hsun Ho;John C. Linehan;Yuhui Cheng

  • Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations

    Shentan Chen;Roger J. Rousseau;Simone Raugei;Michel Dupuis

Frequent Co-Authors

R. Morris Bullock
R. Morris Bullock Pacific Northwest National Laboratory
Paolo Carloni
Paolo Carloni Forschungszentrum Jülich
Daniel L. DuBois
Daniel L. DuBois Pacific Northwest National Laboratory
Michel Dupuis
Michel Dupuis University at Buffalo, State University of New York
Lance C. Seefeldt
Lance C. Seefeldt Utah State University
Wendy J. Shaw
Wendy J. Shaw Pacific Northwest National Laboratory
Roger Rousseau
Roger Rousseau Pacific Northwest National Laboratory
John W. Peters
John W. Peters Washington State University
Brian M. Hoffman
Brian M. Hoffman Northwestern University
Vincenzo Schettino
Vincenzo Schettino University of Florence

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