| Reduction of substrates by nitrogenases LC Seefeldt, ZY Yang, DA Lukoyanov, DF Harris, DR Dean, S Raugei, ... Chemical reviews 120 (12), 5082-5106, 2020 | 321 | 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 | 230 | 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 | 202 | 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 | 198 | 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 | 180 | 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 | 174 | 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(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 | 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 | 141 | 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 | 132 | 2018 |
| 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 | 132 | 2010 |
| 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 | 131 | 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 | 128 | 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 | 120 | 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 | 118 | 2012 |
| 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 | 116 | 2007 |
| 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 catalysts with diphosphine ligands containing pendant amines ES Wiedner, AM Appel, S Raugei, WJ Shaw, RM Bullock Chemical Reviews 122 (14), 12427-12474, 2022 | 102 | 2022 |
| 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 | 97 | 2014 |
| 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 | 96 | 2011 |
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