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Fundamental and Computational Sciences Directorate

Staff information

Simone Raugei

Catalysis Science
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

PNNL Publications


  • Reback ML, B Ginovska-Pangovska, GW Buchko, A Dutta, N Priyadarshani, BL Kier, ML Helm, S Raugei, and WJ Shaw. 2016. "Investigating the role of chain and linker length on the catalytic activity of an H2 production catalyst containing a b-hairpin peptide." Journal of Coordination Chemistry 69(11-13):1730-1747.  doi:10.1080/00958972.2016.1188924
  • Cardenas AJ, B Ginovska-Pangovska, N Kumar, J Hou, S Raugei, ML Helm, AM Appel, RM Bullock, and MJ O'Hagan. 2016. "Controlling Proton Delivery with Catalyst Structural Dynamics." Angewandte Chemie International Edition 55(43):13509-13513.  doi:10.1002/anie.201607460
  • Danyal K, S Shaw, TR Page, SS Duval, M Horitani, AR Marts, D Lukoyanov, DR Dean, S Raugei, LC Seefeldt, and E Antony. 2016. "Negative cooperativity in the nitrogenase Fe protein electron delivery cycle." Proceedings of the National Academy of Sciences of the United States of America 113(40):E5783-E5791.  doi:10.1073/pnas.1613089113
  • Dutta A, B Ginovska-Pangovska, S Raugei, JA Roberts, and WJ Shaw. 2016. "Optimizing Conditions for Utilization of an H2 Oxidation Catalyst with Outer Coordination Sphere Functionalities." Dalton Transactions 45(24):9786-9793.  doi:10.1039/C6DT00280C
  • Pegis ML, BA McKeown, N Kumar, K Lang, DJ Wasylenko, P Zhang, S Raugei, and JM Mayer. 2016. "Homogenous Electrocatalytic Oxiygen Reduction Rates Correlate with Reaction Overpotential in Acidic Organic Solutions." ACS Central Science 2(11):850-856.  doi:10.1021/acscentsci.6b00261
  • Priyadarshani N, A Dutta, B Ginovska-Pangovska, GW Buchko, MJ O'Hagan, S Raugei, and WJ Shaw. 2016. "Achieving Reversible H2/H+ Interconversion at Room Temperature with Enzyme-Inspired Molecular Complexes: A Mechanistic Study." ACS Catalysis 6(9):6037-6049.  doi:10.1021/acscatal.6b01433
  • Raugei S, ML Helm, S Hammes-Schiffer, AM Appel, MJ O'Hagan, ES Wiedner, and RM Bullock. 2016. "Experimental and Computational Mechanistic Studies Guiding the Rational Design of Molecular Electrocatalysts for Production and Oxidation of Hydrogen." Inorganic Chemistry 55(2):445-460.  doi:10.1021/acs.inorgchem.5b02262
  • Wongnate T, D Sliwa, B Ginovska-Pangovska, DMA Smith, MW Wolf, N Lehnert, and S Raugei. 2016. "The Radical Mechanism of Biological Methane Synthesis by Methyl-Coenzyme M Reductase." Science 352(6288):953-958.  doi:10.1126/science.aaf0616


  • Hulley E, N Kumar, S Raugei, and RM Bullock. 2015. "Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen." ACS Catalysis 5(11):68386847.  doi:10.1021/acscatal.5b01751
  • Danyal K, AJ Rasmussen, SM Keable, BS Inglet, S Shaw, O Zadvornyy, SS Duval, DR Dean, S Raugei, JW Peters, and LC Seefeldt. 2015. "Fe Protein-Independent Substrate Reduction by Nitrogenase MoFe Protein Variants." Biochemistry 54(15):2456-2462.  doi:10.1021/acs.biochem.5b00140
  • Darmon JM, N Kumar, E Hulley, CJ Weiss, S Raugei, RM Bullock, and ML Helm. 2015. "Increasing the Rate of Hydrogen Oxidation without Increasing the Overpotential: A Bio-Inspired Iron Molecular Electrocatalyst with an Outer Coordination Sphere Proton Relay." Chemical Science 6(5):2737-2745.  doi:10.1039/C5SC00398A
  • Ho MH, RJ Rousseau, JA Roberts, ES Wiedner, M Dupuis, DL DuBois, RM Bullock, and S Raugei. 2015. "Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: the Case of H2 Production Electrocatalysts." ACS Catalysis 5(9):5436-5452.  doi:10.1021/acscatal.5b01152
  • Ho MH, MJ O'Hagan, M Dupuis, DL DuBois, RM Bullock, WJ Shaw, and S Raugei. 2015. "Water-Assisted Proton Delivery and Removal in bio-inspired Hydrogen Production Catalysts." Dalton Transactions 44(24):10969-10979.  doi:10.1039/C5DT00782H
  • Raugei S, DL DuBois, RJ Rousseau, S Chen, MH Ho, RM Bullock, and M Dupuis. 2015. "Toward Molecular Catalysts by Computer." Accounts of Chemical Research 48(2):248-255.  doi:10.1021/ar500342g


  • Blacquiere JM, ML Pegis, S Raugei, W Kaminsky, A Forget, S Cook, T Taguchi, AS Borovik, and JM Mayer. 2014. "Synthesis and Reactivity of Tripodal Complexes Containing Pendant Bases." Inorganic Chemistry 53(17):9242-9253.  doi:10.1021/ic5013389
  • Chen S, MH Ho, RM Bullock, DL DuBois, M Dupuis, RJ Rousseau, and S Raugei. 2014. "Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation." ACS Catalysis 4(1):229-242.  doi:10.1021/cs401104w
  • Darmon JM, S Raugei, TL Liu, EB Hulley, CJ Weiss, RM Bullock, and ML Helm. 2014. "Iron Complexes for the Electrocatalytic Oxidation of Hydrogen: Tuning Primary and Secondary Coordination Spheres." ACS Catalysis 4(4):1246-1260.  doi:10.1021/cs500290w
  • Das PP, MH Ho, MJ O'Hagan, WJ Shaw, RM Bullock, S Raugei, and ML Helm. 2014. "Controlling Proton Movement: Electrocatalytic Oxidation of Hydrogen by a Nickel(II) Complex Containing Proton Relays in the Second and Outer Coordination Spheres." Dalton Transactions 43(7):27442754.  doi:10.1039/c3dt53074d
  • Ginovska-Pangovska B, MH Ho, JC Linehan, Y Cheng, M Dupuis, S Raugei, and WJ Shaw. 2014. "Molecular Dynamics Study of the Proposed Proton Transport Pathways in [FeFe]-Hydrogenase." Biochimica et Biophysica Acta--Bioenergetics 1837(1):131-138.  doi:10.1016/j.bbabio.2013.08.004
  • Kumar N, DM Camaioni, M Dupuis, S Raugei, and AM Appel. 2014. "Mechanistic Insights into Hydride Transfer for Catalytic Hydrogenation of CO2 with Cobalt Complexes." Dalton Transactions 43(31):11803-11806.  doi:10.1039/c4dt01551g
  • Reback ML, GW Buchko, BL Kier, B Ginovska-Pangovska, Y Xiong, S Lense, J Hou, JA Roberts, CM Sorensen, S Raugei, TC Squier, and WJ Shaw. 2014. "Enzyme Design From the Bottom Up: An Active Nickel Electrocatalyst with a Structured Peptide Outer Coordination Sphere." Chemistry - A European Journal 20(6):1510-1514.  doi:10.1002/chem.201303976
  • Smith DMA, S Raugei, and TC Squier. 2014. "Modulation of Active Site Electronic Structure by the Protein Matrix to Control [NiFe] Hydrogenase Reactivity ." Physical Chemistry Chemical Physics. PCCP 16(43):24026-24033.  doi:10.1039/c4cp03518f
  • Smith DMA, K Danyal, S Raugei, and LC Seefeldt. 2014. "Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach." Biochemistry 53(14):2278-2285.  doi:10.1021/bi401313j


  • Franz JA, MJ O'Hagan, MH Ho, TL Liu, ML Helm, S Lense, DL DuBois, WJ Shaw, AM Appel, S Raugei, and RM Bullock. 2013. "Conformational Dynamics and Proton Relay Positioning in Nickel Catalysts for Hydrogen Production and Oxidation." Organometallics 32(23):7034-7042.  doi:10.1021/om400695w
  • Ho MH, S Chen, RJ Rousseau, M Dupuis, RM Bullock, and S Raugei. 2013. "Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production." Chapter 6 in Application of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series, vol. 1133, ed. G Fitzgerald and N Govind, pp. 89-111.  American Chemical Society, Washington, DC. 
  • Ho MH, S Raugei, RJ Rousseau, M Dupuis, and RM Bullock. 2013. "Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-based Electrocatalysts ." Journal of Chemical Theory and Computation 9(8):3505-3514.  doi:10.1021/ct400396s
  • Reback ML, B Ginovska-Pangovska, MH Ho, A Jain, TC Squier, S Raugei, JA Roberts, and WJ Shaw. 2013. "The Role of a Dipeptide Outer-Coordination Sphere on H2 -Production Catalysts: Influence on Catalytic Rates and Electron Transfer." Chemistry - A European Journal 19(6):1928-1941.  doi:10.1002/chem.201202849
  • Stewart MP, II, MH Ho, S Wiese, ML Lindstrom, CE Thogerson, S Raugei, RM Bullock, and ML Helm. 2013. "High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Diphosphine Ligands Containing One Pendent Amine." Journal of the American Chemical Society 135(16):6033-6046.  doi:10.1021/ja400181a
  • Wiese S, UJ Kilgore, MH Ho, S Raugei, DL DuBois, RM Bullock, and ML Helm. 2013. "Hydrogen Production using Nickel Electrocatalysts with Pendant Amines: Ligand Effects on Rates and Overpotentials." ACS Catalysis 3(11):2527-2535.  doi:10.1021/cs400638f


  • Lense S, MH Ho, S Chen, A Jain, S Raugei, JC Linehan, JA Roberts, AM Appel, and WJ Shaw. 2012. "Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base." Organometallics 31(19):6719-6731.  doi:10.1021/om300409y
  • Matson BD, CT Carver, AL Von Ruden, JY Yang, S Raugei, and JM Mayer. 2012. "Distant protonated pyridine groups in water-soluble iron porphyrin electrocatalysts promote selective oxygen reduction to water." Chemical Communications 48(90):11100-11102.  doi:10.1039/c2cc35576k
  • O'Hagan MJ, MH Ho, JY Yang, AM Appel, M Rakowski DuBois, S Raugei, WJ Shaw, DL DuBois, and RM Bullock. 2012. "Proton Delivery and Removal in [Ni(PR2NR'2)2]2+ Hydrogen Production and Oxidation Catalysts." Journal of the American Chemical Society 134(47):19409-19424.  doi:10.1021/ja307413x
  • Raugei S, S Chen, MH Ho, B Ginovska-Pangovska, RJ Rousseau, M Dupuis, DL DuBois, and RM Bullock. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes." Chemistry - A European Journal 18(21):6493-6506.  doi:10.1002/chem.201103346
  • Wiedner ES, JY Yang, S Chen, S Raugei, WG Dougherty, WS Kassel, ML Helm, RM Bullock, M Rakowski DuBois, and DL DuBois. 2012. "Stabilization of Nickel Complexes with Ni0···H-N Bonding Interactions Using Sterically Demanding Cyclic Diphosphine Ligands." Organometallics 31(1):144-156.  doi:10.1021/om200709z


  • Jain A, S Lense, JC Linehan, S Raugei, HM Cho, DL DuBois, and WJ Shaw. 2011. "Incorporating Peptides in the Outer Coordination Sphere of Bio-inspired Electrocatalysts for Hydrogen Production ." Inorganic Chemistry 50(9):4073-4085.  doi:10.1021/ic1025872
  • Dupuis M, S Chen, S Raugei, DL DuBois, and RM Bullock. 2011. "Comment on 'New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation'." Journal of Physical Chemistry A 115(18):4861-4865.  doi:10.1021/jp111479z
  • O'Hagan MJ, WJ Shaw, S Raugei, S Chen, JY Yang, UJ Kilgore, DL DuBois, and RM Bullock. 2011. "Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen." Journal of the American Chemical Society 133(36):14301-14312.  doi:10.1021/ja201838x


  • Chen S, S Raugei, RJ Rousseau, M Dupuis, and RM Bullock. 2010. "Homogeneous Ni catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory ." Journal of Physical Chemistry A 114(48):12716-12724.  doi:10.1021/jp106800n

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