Simone Raugei
TitleCited byYear
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
1682002
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, 2007
1552007
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
1352011
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
1052013
Proton Delivery and Removal in [Ni (PR2NR′ 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
1052012
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
1042007
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
982007
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
912012
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
912006
Solute–solvent charge transfer in aqueous solution
M Dal Peraro, S Raugei, P Carloni, ML Klein
ChemPhysChem 6 (9), 1715-1718, 2005
852005
Structure and function of vanadium haloperoxidases
S Raugei, P Carloni
The Journal of Physical Chemistry B 110 (8), 3747-3758, 2006
682006
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
651999
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
642011
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
622016
Stabilization of Nickel Complexes with Ni0ˇˇˇH–N Bonding Interactions Using Sterically Demanding Cyclic Diphosphine Ligands
ES Wiedner, JY Yang, S Chen, S Raugei, WG Dougherty, WS Kassel, ...
Organometallics 31 (1), 144-156, 2011
622011
Incorporating peptides in the outer-coordination sphere of bioinspired electrocatalysts for hydrogen production
A Jain, S Lense, JC Linehan, S Raugei, H Cho, DL DuBois, WJ Shaw
Inorganic chemistry 50 (9), 4073-4085, 2011
612011
Nuclear quantum effects and hydrogen bonding in liquids
S Raugei, ML Klein
Journal of the American Chemical Society 125 (30), 8992-8993, 2003
602003
Dynamics of Water Molecules in the Br- Solvation Shell:  An ab Initio Molecular Dynamics Study
S Raugei, ML Klein
Journal of the American Chemical Society 123 (38), 9484-9485, 2001
602001
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, 2013
592013
Convergent dynamics in the protease enzymatic superfamily
V Carnevale, S Raugei, C Micheletti, P Carloni
Journal of the American Chemical Society 128 (30), 9766-9772, 2006
592006
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Articles 1–20