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Staff information

Simone Raugei

Catalysis Science
Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352
509/372-6902

PNNL Publications

2014

  • 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):2744-2754.  doi:10.1039/c3dt53074d

2013

  • 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
  • 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
  • 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

2012

  • 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

2011

  • 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
  • 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
  • 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

2010

  • 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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