S
Simone Raugei
Researcher at Pacific Northwest National Laboratory
Publications - 134
Citations - 4942
Simone Raugei is an academic researcher from Pacific Northwest National Laboratory. The author has contributed to research in topics: Catalysis & Protonation. The author has an hindex of 39, co-authored 123 publications receiving 4098 citations. Previous affiliations of Simone Raugei include United States Department of Veterans Affairs & University of Pennsylvania.
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Journal ArticleDOI
Reduction of Substrates by Nitrogenases
Lance C. Seefeldt,Zhi-Yong Yang,Dmitriy Lukoyanov,Derek F. Harris,Dennis R. Dean,Simone Raugei,Brian M. Hoffman +6 more
TL;DR: Progress in understanding the reduction of a wide range of C-based substrates, including CO and CO2, is discussed, and remaining challenges in understanding nitrogenase substrate reduction are considered.
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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,Vincenzo Schettino,Vincenzo Schettino,Simone Raugei +10 more
TL;DR: It is shown that at the onset of the transformation of crystalline benzene to an amorphous hydrogenated carbon the intermolecular C-C distance is always the same once collective motions are taken into account, and it is independent of the pressure and temperature conditions.
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An ab initio study of water molecules in the bromide ion solvation shell
Simone Raugei,Michael L. Klein +1 more
TL;DR: The solvation shell structure and dynamics of Br− in an aqueous solution of HBr (1.6 M) was studied by ab initio molecular dynamics using the Car-Parrinello approach as mentioned in this paper.
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Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen
Molly O'Hagan,Wendy J. Shaw,Simone Raugei,Shentan Chen,Jenny Y. Yang,Uriah J. Kilgore,Daniel L. DuBois,R. Morris Bullock +7 more
TL;DR: Density functional theory calculations and molecular dynamics simulations support the experimental observations, suggesting metal-mediated intramolecular proton transfers between nitrogen atoms, with chair-to-boat isomerizations as the rate-limiting steps.
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Homogenous Electrocatalytic Oxygen Reduction Rates Correlate with Reaction Overpotential in Acidic Organic Solutions.
Michael L. Pegis,Bradley A. McKeown,Neeraj Kumar,Kai Lang,Derek J. Wasylenko,X. Peter Zhang,Simone Raugei,James M. Mayer +7 more
TL;DR: A series of 11 soluble iron porphyrin ORR electrocatalysts that possess turnover frequencies (TOFs) from 3 s–1 to an unprecedented value of 2.2 × 106 s-1 are reported, demonstrating that the remarkably fast TOFs are a consequence of high overpotential.