Simone Raugei

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R. Morris BullockPacific Northwest National LaboratoryVerifisert e-postadresse på pnnl.gov
Paolo CarloniForschungszentrum JülichVerifisert e-postadresse på fz-juelich.de
Lance C SeefeldtProfessor of Chemistry and Biochemistry, Utah State UniversityVerifisert e-postadresse på usu.edu
Bojana GinovskaPacific Northwest National LabVerifisert e-postadresse på pnnl.gov
Wendy J. ShawPacific Northwest National LaboratoryVerifisert e-postadresse på pnnl.gov
Ming-Hsun HoGlaxoSmithKlineVerifisert e-postadresse på gsk.com
Michael L KleinTemple UniversityVerifisert e-postadresse på temple.edu
Dennis DeanDepartment of Biochemistry, University Distinguished Professor, Virginia TechVerifisert e-postadresse på vt.edu
Roger RousseauPhysical Sciences Directorate, Chemical Sciences Division, Oak Ridge National LabVerifisert e-postadresse på ornl.gov
Vincenzo SchettinoVerifisert e-postadresse på lens.unifi.it
John W. PetersUniversity of OklahomaVerifisert e-postadresse på ou.edu
Gianni CardiniProfessor of Chemical Physics, Department of Chemistry, University of FirenzeVerifisert e-postadresse på unifi.it
Aaron M AppelPacific Northwest National LaboratoryVerifisert e-postadresse på pnnl.gov
Jenny Y YangProfessor, University of California, IrvineVerifisert e-postadresse på uci.edu
Samantha I. JohnsonAssistant Professor, Colorado School of MinesVerifisert e-postadresse på mines.edu
James MayerCharlotte Fitch Roberts Professor of Chemistry, Yale UniversityVerifisert e-postadresse på yale.edu
Neeraj KumarChief Data Scientist. Pacific Northwest National Laboratory (PNNL)Verifisert e-postadresse på pnnl.gov
Vincenzo CarnevaleiGEM & ICMS - Temple UniversityVerifisert e-postadresse på temple.edu
Eric WiednerPacific Northwest National LaboratoryVerifisert e-postadresse på pnnl.gov
Brian BothnerMontana State University, University of Tennessee, The Scripps Research InstituteVerifisert e-postadresse på chemistry.montana.edu

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Simone Raugei

Pacific Northwest National Laboratory

Verifisert e-postadresse på pnnl.gov

Catalysis Renewable energy Computer simulations Biophysics


Tittel Sorter etter sitater Sorter etter år Sorter etter tittel	Sitert av Sitert av	År
Reduction of substrates by nitrogenases LC Seefeldt, ZY Yang, DA Lukoyanov, DF Harris, DR Dean, S Raugei, ... Chemical reviews 120 (12), 5082-5106, 2020	322	2020
Triggering dynamics of the high-pressure benzene amorphization L Ciabini, M Santoro, FA Gorelli, R Bini, V Schettino, S Raugei Nature materials 6 (1), 39-43, 2007	234	2007
Homogenous electrocatalytic oxygen reduction rates correlate with reaction overpotential in acidic organic solutions ML Pegis, BA McKeown, N Kumar, K Lang, DJ Wasylenko, XP Zhang, ... ACS Central Science 2 (11), 850-856, 2016	200	2016
An ab initio study of water molecules in the bromide ion solvation shell S Raugei, ML Klein The Journal of chemical physics 116 (1), 196-202, 2002	191	2002
High catalytic rates for hydrogen production using nickel electrocatalysts with seven-membered cyclic diphosphine ligands containing one pendant amine MP Stewart, MH Ho, S Wiese, ML Lindstrom, CE Thogerson, S Raugei, ... Journal of the American Chemical Society 135 (16), 6033-6046, 2013	177	2013
Moving protons with pendant amines: Proton mobility in a nickel catalyst for oxidation of hydrogen M O’Hagan, WJ Shaw, S Raugei, S Chen, JY Yang, UJ Kilgore, ... Journal of the American Chemical Society 133 (36), 14301-14312, 2011	172	2011
The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase T Wongnate, D Sliwa, B Ginovska, D Smith, MW Wolf, N Lehnert, ... Science 352 (6288), 953-958, 2016	168	2016
Proton Delivery and Removal in [Ni(P^R₂N^{R^′}₂)₂]²⁺ Hydrogen Production and Oxidation Catalysts M O’Hagan, MH Ho, JY Yang, AM Appel, MR DuBois, S Raugei, WJ Shaw, ... Journal of the American Chemical Society 134 (47), 19409-19424, 2012	150	2012
Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N2 reduction S Raugei, LC Seefeldt, BM Hoffman Proceedings of the National Academy of Sciences 115 (45), E10521-E10530, 2018	140	2018
Energy transduction in nitrogenase LC Seefeldt, BM Hoffman, JW Peters, S Raugei, DN Beratan, E Antony, ... Accounts of chemical research 51 (9), 2179-2186, 2018	133	2018
Mechanism of Catalytic O₂ Reduction by Iron Tetraphenylporphyrin ML Pegis, DJ Martin, CF Wise, AC Brezny, SI Johnson, LE Johnson, ... Journal of the American Chemical Society 141 (20), 8315-8326, 2019	130	2019
The role of pendant amines in the breaking and forming of molecular hydrogen catalyzed by nickel complexes S Raugei, S Chen, MH Ho, B Ginovska‐Pangovska, RJ Rousseau, ... Chemistry–A European Journal 18 (21), 6493-6506, 2012	129	2012
Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines JY Yang, S Chen, WG Dougherty, WS Kassel, RM Bullock, DL DuBois, ... Chemical Communications 46 (45), 8618-8620, 2010	128	2010
Distant protonated pyridine groups in water-soluble iron porphyrin electrocatalysts promote selective oxygen reduction to water BD Matson, CT Carver, A Von Ruden, JY Yang, S Raugei, JM Mayer Chemical Communications 48 (90), 11100-11102, 2012	118	2012
Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations M Dal Peraro, P Ruggerone, S Raugei, FL Gervasio, P Carloni Current opinion in structural biology 17 (2), 149-156, 2007	116	2007
Calculation of redox properties: Understanding short-and long-range effects in rubredoxin M Sulpizi, S Raugei, J VandeVondele, P Carloni, M Sprik The Journal of Physical Chemistry B 111 (15), 3969-3976, 2007	113	2007
Molecular catalysts with diphosphine ligands containing pendant amines ES Wiedner, AM Appel, S Raugei, WJ Shaw, RM Bullock Chemical Reviews 122 (14), 12427-12474, 2022	103	2022
Polarization effects and charge transfer in the KcsA potassium channel D Bucher, S Raugei, L Guidoni, M Dal Peraro, U Rothlisberger, P Carloni, ... Biophysical chemistry 124 (3), 292-301, 2006	103	2006
Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase B Ginovska-Pangovska, MH Ho, JC Linehan, Y Cheng, M Dupuis, ... Biochimica et Biophysica Acta (BBA)-Bioenergetics 1837 (1), 131-138, 2014	98	2014
Hydrogen production using nickel electrocatalysts with pendant amines: ligand effects on rates and overpotentials S Wiese, UJ Kilgore, MH Ho, S Raugei, DL DuBois, RM Bullock, ML Helm ACS Catalysis 3 (11), 2527-2535, 2013	95	2013

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