Simone Raugei
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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
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
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
Reduction of substrates by nitrogenases
LC Seefeldt, ZY Yang, DA Lukoyanov, DF Harris, DR Dean, S Raugei, ...
Chemical reviews 120 (12), 5082-5106, 2020
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
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
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
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
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
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
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
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
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
Solute–solvent charge transfer in aqueous solution
M Dal Peraro, S Raugei, P Carloni, ML Klein
ChemPhysChem 6 (9), 1715-1718, 2005
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
Comprehensive thermodynamics of nickel hydride bis (diphosphine) complexes: a predictive model through computations
S Chen, R Rousseau, S Raugei, M Dupuis, DL DuBois, RM Bullock
Organometallics 30 (22), 6108-6118, 2011
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
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
Pressure-induced frustration and disorder in Mg (OH) 2 and Ca (OH) 2
S Raugei, PL Silvestrelli, M Parrinello
Physical Review Letters 83 (11), 2222, 1999
Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation
S Chen, MH Ho, RM Bullock, DL DuBois, M Dupuis, R Rousseau, ...
ACS Catalysis 4 (1), 229-242, 2014
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