Подписаться
Simone Raugei
Simone Raugei
Подтвержден адрес электронной почты в домене pnnl.gov
Название
Процитировано
Процитировано
Год
Reduction of substrates by nitrogenases
LC Seefeldt, ZY Yang, DA Lukoyanov, DF Harris, DR Dean, S Raugei, ...
Chemical reviews 120 (12), 5082-5106, 2020
2592020
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
2132007
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
1932002
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
1702011
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
1692016
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
1602013
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
1482016
Proton Delivery and Removal in [Ni(PR2NR2)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
1402012
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
1262010
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
1222018
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
1222012
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
1212018
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
1192007
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
1112007
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
1092012
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
1022019
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
1002006
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
942014
Solute–solvent charge transfer in aqueous solution
M Dal Peraro, S Raugei, P Carloni, ML Klein
ChemPhysChem 6 (9), 1715-1718, 2005
942005
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
912013
В данный момент система не может выполнить эту операцию. Повторите попытку позднее.
Статьи 1–20