Simone Raugei

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 27

Top Topics

Molecular Dynamics Simulations

Density Functional Theory

Electron Transfer

Capillary Electrophoresis

Top Venues

Journal of the American Chemical Society

Inorganic chemistry

Science advances

Chemical communications (Cambridge, England)

This page only lists publications with an associated author ORCID identifier.

Publications

Jantana K Blanford, Zhiyang Zhai, Marcel D Baer, Gongrui Guo, Hui Liu, Qun Liu, Simone Raugei, John Shanklin
Molecular mechanism of trehalose 6-phosphate inhibition of the plant metabolic sensor kinase SnRK1. Science advances 10 (20) (2024)
Jantana K Blanford, Zhiyang Zhai, Marcel D Baer, Gongrui Guo, Hui Liu, Qun Liu, Simone Raugei, John Shanklin
Molecular mechanism of trehalose 6-phosphate inhibition of the plant metabolic sensor kinase SnRK1. Science advances 10 (20) (2024)
Emily Nishiwaki, Peter S Rice, Ding-Yuan Kuo, Florence Y Dou, Anthony Pyka, Bryce Reid, Hao A Nguyen, Eric M Stuve, Simone Raugei, Brandi M Cossairt
Ni 2 P active site ensembles tune electrocatalytic nitrate reduction selectivity. Chemical communications (Cambridge, England) 60 (54) (2024)
Jantana K Blanford, Zhiyang Zhai, Marcel D Baer, Gongrui Guo, Hui Liu, Qun Liu, Simone Raugei, John Shanklin
Molecular mechanism of trehalose 6-phosphate inhibition of the plant metabolic sensor kinase SnRK1. Science advances 10 (20) (2024)
Emily Nishiwaki, Peter S Rice, Ding-Yuan Kuo, Florence Y Dou, Anthony Pyka, Bryce Reid, Hao A Nguyen, Eric M Stuve, Simone Raugei, Brandi M Cossairt
Ni 2 P active site ensembles tune electrocatalytic nitrate reduction selectivity. Chemical communications (Cambridge, England) (2024)
Emily Nishiwaki, Peter S Rice, Ding-Yuan Kuo, Florence Y Dou, Anthony Pyka, Bryce Reid, Hao A Nguyen, Eric M Stuve, Simone Raugei, Brandi M Cossairt
Ni 2 P active site ensembles tune electrocatalytic nitrate reduction selectivity. Chemical communications (Cambridge, England) 60 (54) (2024)
Dmitriy A Lukoyanov, Zhi-Yong Yang, Krista Shisler, John W Peters, Simone Raugei, Dennis R Dean, Lance C Seefeldt, Brian M Hoffman
A conformational equilibrium in the nitrogenase MoFe protein with an α-V70I amino acid substitution illuminates the mechanism of H 2 formation. Faraday discussions (2023)
Brian J Cook, Melissa Barona, Samantha I Johnson, Simone Raugei, R Morris Bullock
Weakening the N-H Bonds of NH 3 Ligands: Triple Hydrogen-Atom Abstraction to Form a Chromium(V) Nitride. Inorganic chemistry 61 (29) (2022)
Dmitriy A Lukoyanov, Zhi-Yong Yang, Ana Pérez-González, Simone Raugei, Dennis R Dean, Lance C Seefeldt, Brian M Hoffman
13 C ENDOR Characterization of the Central Carbon within the Nitrogenase Catalytic Cofactor Indicates That the CFe 6 Core Is a Stabilizing "Heart of Steel". Journal of the American Chemical Society 144 (40) (2022)
Eric S Wiedner, Aaron M Appel, Simone Raugei, Wendy J Shaw, R Morris Bullock
Molecular Catalysts with Diphosphine Ligands Containing Pendant Amines. Chemical reviews 122 (14) (2022)
Phillips Hutchison, Peter S Rice, Robert E Warburton, Simone Raugei, Sharon Hammes-Schiffer
Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe-N-C Materials. Journal of the American Chemical Society 144 (36) (2022)
Małgorzata Zofia Makoś, Pradeep Kumar Gurunathan, Simone Raugei, Karol Kowalski, Vassiliki-Alexandra Glezakou, Roger Rousseau
Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase. The journal of physical chemistry letters 13 (42) (2022)
Peter L Dunn, Melissa Barona, Samantha I Johnson, Simone Raugei, R Morris Bullock
Hydrogen Atom Abstraction from an Os II (NH 3 ) 2 Complex Generates an Os IV (NH 2 ) 2 Complex: Experimental and Computational Analysis of the N-H Bond Dissociation Free Energies and Reactivity. Inorganic chemistry 61 (39) (2022)
Demeter Tzeli, Simone Raugei, Sotiris S Xantheas
Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3. Journal of chemical theory and computation 17 (10) (2021)
Samantha I Johnson, Marcel D Baer, Simone Raugei
Protonation of Serine in Gas and Condensed and Microsolvated States in Aqueous Solution. The journal of physical chemistry. A 126 (1) (2021)
Jodie E Guy, Yuanheng Cai, Marcel D Baer, Edward J Whittle, Jin Chai, Xiao-Hong Yu, Ylva Lindqvist, Simone Raugei, John Shanklin
Regioselectivity mechanism of the Thunbergia alata Δ6-16:0-acyl carrier protein desaturase. Plant physiology (2021)
Anjali Patwardhan, Ritimukta Sarangi, Bojana Ginovska, Simone Raugei, Stephen W Ragsdale
Nickel-Sulfonate Mode of Substrate Binding for Forward and Reverse Reactions of Methyl-SCoM Reductase Suggest a Radical Mechanism Involving Long-Range Electron Transfer. Journal of the American Chemical Society 143 (14) (2021)
Daniel J Martin, Samantha I Johnson, Brandon Q Mercado, Simone Raugei, James M Mayer
Intramolecular Electrostatic Effects on O2, CO2, and Acetate Binding to a Cationic Iron Porphyrin. Inorganic chemistry 59 (23) (2020)
Lance C Seefeldt, Zhi-Yong Yang, Dmitriy A Lukoyanov, Derek F Harris, Dennis R Dean, Simone Raugei, Brian M Hoffman
Reduction of Substrates by Nitrogenases. Chemical reviews 120 (12) (2020)
Dmitriy A Lukoyanov, Zhi-Yong Yang, Dennis R Dean, Lance C Seefeldt, Simone Raugei, Brian M Hoffman
Electron Redistribution within the Nitrogenase Active Site FeMo-Cofactor During Reductive Elimination of H2 to Achieve N≡N Triple-Bond Activation. Journal of the American Chemical Society 142 (52) (2020)
Jacob H Artz, Oleg A Zadvornyy, David W Mulder, Stephen M Keable, Aina E Cohen, Michael W Ratzloff, S Garrett Williams, Bojana Ginovska, Neeraj Kumar, Jinhu Song, Scott E McPhillips, Catherine M Davidson, Artem Y Lyubimov, Natasha Pence, Gerrit J Schut, Anne K Jones, S Michael Soltis, Michael W W Adams, Simone Raugei, Paul W King, John W Peters
Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases. Journal of the American Chemical Society 142 (3) (2020)
Anna C Brezny, Samantha I Johnson, Simone Raugei, James M Mayer
Selectivity-Determining Steps in O2 Reduction Catalyzed by Iron(tetramesitylporphyrin). Journal of the American Chemical Society 142 (9) (2020)
Veronika Hoeke, Laura Tociu, David A Case, Lance C Seefeldt, Simone Raugei, Brian M Hoffman
High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H). Journal of the American Chemical Society 141 (30) (2019)
Veronika Hoeke, Laura Tociu, David A Case, Lance C Seefeldt, Simone Raugei, Brian M Hoffman
Correction to "High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)". Journal of the American Chemical Society 141 (50) (2019)
Michael L Pegis, Daniel J Martin, Catherine F Wise, Anna C Brezny, Samantha I Johnson, Lewis E Johnson, Neeraj Kumar, Simone Raugei, James M Mayer
Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin. Journal of the American Chemical Society 141 (20) (2019)
Geoffrey M Chambers, Samantha I Johnson, Simone Raugei, R Morris Bullock
Anion control of tautomeric equilibria: Fe-H vs. N-H influenced by NH···F hydrogen bonding. Chemical science 10 (5) (2018)
Lance C Seefeldt, Brian M Hoffman, John W Peters, Simone Raugei, David N Beratan, Edwin Antony, Dennis R Dean
Energy Transduction in Nitrogenase. Accounts of chemical research 51 (9) (2018)