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Fundamental and Computational Sciences Directorate

Staff information


Wendy Shaw

Physical Sciences Division
Scientist, TL
Pacific Northwest National Laboratory
PO Box 999
MSIN: K2-57
Richland, WA 99352

Research Interests

  • Catalysis: Gain a fundamental, molecular-level understanding of the role of the enzyme scaffold, or outer coordination sphere, on molecular catalysts. Investigating the role of proton channels, the environment around the active site, structural stability and dynamics on catalysts for H2 production and oxidation as well as CO2 hydrogenation. The long term goal of these projects is to implement the superior features of enzymes while maintaining the relative simplicity of a homogeneous catalyst.
  • EFRC: Using 1-, 2-, and 3-dimensional NMR and dynamic NMR techniques to characterize novel catalysts and catalytic intermediates for the interconversion of H+ to H2, O2 to H2O and N2 to NH3, respectively,
  • Biomineralization Processes: Investigation of biomineralization processes, particularly amelogenin, the protein which forms enamel using solid state NMR, neutron reflectivity and physical chemistry methods.

Education and Credentials

  • Ph.D. in Physical/Biophysical Chemistry (Sept. 1996 - May 2000), University of Washington, Seattle, WA
  • Bachelor of Arts: Chemistry (Sept. 1990 - Dec. 1993), Whitman College, Walla Walla, WA

Affiliations and Professional Service

  • American Chemical Society
  • Materials Research Society

Awards and Recognitions

PNNL Publications


  • Buchko GW, and WJ Shaw. 2015. "Improved protocol to purify untagged amelogenin - Application to murine amelogenin containing the equivalent P70 ? T point mutation observed in human amelogenesis imperfecta." Protein Expression and Purification 105(1):14-22.  doi:10.1016/j.pep.2014.09.020
  • 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
  • Shaw WJ. 2015. "Solid-state NMR studies of proteins immobilized on inorganic surfaces." Solid State Nuclear Magnetic Resonance 70:1-14.  doi:10.1016/j.ssnmr.2014.10.003
  • Tao J, GW Buchko, WJ Shaw, J De Yoreo, and BJ Tarasevich. 2015. "Sequence-defined Energetic Shifts Control the Disassembly Kinetics and Microstructure of Amelogenin Adsorbed onto Hydroxyapatite (100)." Langmuir 31(38):10451-10460.  doi:10.1021/acs.langmuir.5b02549
  • Tarasevich BJ, JS Philo, NK Maluf, S Krueger, GW Buchko, G Lin, and WJ Shaw. 2015. "The Leucine-Rich Amelogenin Protein (LRAP) is primarily monomeric and unstructured in physiological solution." Journal of Structural Biology 190(1):81-91.  doi:10.1016/j.jsb.2014.10.007


  • Bays JT, N Priyadarshani, MS Jeletic, E Hulley, DL Miller, JC Linehan, and WJ Shaw. 2014. "The Influence of the Second and Outer Coordination Spheres on Rh(diphosphine)2 CO2 Hydrogenation Catalysts." ACS Catalysis 4(10):3663-3670.  doi:10.1021/cs5009199
  • 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
  • Dutta A, DL DuBois, JA Roberts, and WJ Shaw. 2014. "Amino acid modified Ni catalyst exhibits reversible H2 oxidation/production over a broad pH range at elevated temperatures." Proceedings of the National Academy of Sciences of the United States of America 111(46):16286-16291.  doi:10.1073/pnas.1416381111
  • Dutta A, JA Roberts, and WJ Shaw. 2014. "Arginine-Containing Ligands Enhance H-2 Oxidation Catalyst Performance." Angewandte Chemie International Edition 53(25):6487-6491.  doi:10.1002/anie.201402304
  • Ginovska-Pangovska B, A Dutta, ML Reback, JC Linehan, and WJ Shaw. 2014. "Beyond the Active Site: The Impact of the Outer Coordination Sphere on Electrocatalysts for Hydrogen Production and Oxidation." Accounts of Chemical Research 47(8):2621-2630.  doi:10.1021/ar5001742
  • 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
  • Hou J, M Fang, AJ Cardenas, WJ Shaw, ML Helm, RM Bullock, JA Roberts, and MJ O'Hagan. 2014. "Electrocatalytic H2 production with a turnover frequency >107 s-1: The medium provides an increase in rate but not overpotential." Energy and Environmental Science 7(12):4013 - 4017.  doi:10.1039/c4ee01899k
  • Lense SJ, A Dutta, JA Roberts, and WJ Shaw. 2014. "A Proton Channel Allows a Hydrogen Oxidation Catalyst to Operate at a Moderate Overpotential with Water Acting as a Base." Chemical Communications 50(7):792-795.  doi:10.1039/C3CC46829A
  • Lercher JA, AM Appel, T Autrey, RM Bullock, DM Camaioni, HM Cho, DA Dixon, Z Dohnalek, F Gao, VA Glezakou, MA Henderson, JZ Hu, E Iglesia, AJ Karkamkar, BD Kay, GA Kimmel, JC Linehan, J Liu, I Lyubinetsky, D Mei, CHF Peden, RJ Rousseau, GK Schenter, WJ Shaw, J Szanyi, H Wang, Y Wang, and RS Weber. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, pp. 207-219.  U.S. Department of Energy, Office of Science, Washington, DC. 
  • Lu J, SD Burton, Y Xu, GW Buchko, and WJ Shaw. 2014. "The flexible structure of the K24S28 region of Leucine-Rich Amelogenin Protein (LRAP) bound to apatites as a function of surface type, calcium, mutation, and ionic strength." Frontiers in Physiology 5:254.  doi:10.3389/fphys.2014.00254
  • 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


  • Buchko GW, A Jain, ML Reback, and WJ Shaw. 2013. "Structural characterization of the model amphipathic peptide Ac-LKKLLKLLKKLLKL-NH2 in aqueous solution and with 2,2,2-trifluoroethanol and 1,1,1,3,3,3-hexafluoroisopropanol." Canadian Journal of Chemistry 91(6):406-413.  doi:10.1139/cjc-2012-0429
  • Buchko GW, G Lin, BJ Tarasevich, and WJ Shaw. 2013. "A solution NMR investigation into the impaired self-assembly properties of two murine amelogenins containing the point mutations T21?I or P41?T." Archives of Biochemistry and Biophysics 537(2):217-224.  doi:10.1016/
  • Dutta A, S Lense, J Hou, MH Engelhard, JA Roberts, and WJ Shaw. 2013. "Minimal Proton Channel Enables H2 Oxidation and Production with a Water-Soluble Nickel-Based Catalyst." Journal of the American Chemical Society 135(49):18490-18496.  doi:10.1021/ja407826d
  • 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
  • Galan BR, ML Reback, A Jain, AM Appel, and WJ Shaw. 2013. "Electrocatalytic Oxidation of Formate with Nickel Diphosphane Dipeptide Complexes: Effect of Ligands Modified with Amino Acids." European Journal of Inorganic Chemistry 2013(30):5366-5371.  doi:10.1002/ejic.201300751
  • Lu J, Y Xu, and WJ Shaw. 2013. "Phosphorylation and Ionic Strength Alter the LRAP-HAP Interface in the N-terminus." Biochemistry 52(13):2196-2205.  doi:10.1021/bi400071a
  • Lu J, Y Xu, GW Buchko, and WJ Shaw. 2013. "Mineral Association Changes the Secondary Structure and Dynamics of Murine Amelogenin." Journal of Dental Research 92(11):1000-1004.  doi:10.1177/0022034513504929
  • 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
  • Shaw WJ, ML Helm, and DL DuBois. 2013. "A Modular, Energy-Based Approach to the Development of Nickel Containing Molecular Electrocatalysts for Hydrogen Production and Oxidation." Biochimica et Biophysica Acta--Bioenergetics 1827(8-9):1123-1139.  doi:10.1016/j.bbabio.2013.01.003
  • Tarasevich BJ, U Perez-Salas, DL Masica, J Philo, S Krueger, CF Majkrzak, JJ Gray, and WJ Shaw. 2013. "Neutron Reflectometry Studies of the Adsorbed Structure of the Amelogenin, LRAP." Journal of Physical Chemistry B 117(11):3098-3109.  doi:10.1021/jp311936j


  • Choi YJ, Y Xu, WJ Shaw, and E Ronnebro. 2012. "Hydrogen Storage Properties of New Hydrogen-Rich BH3NH3-Metal Hydride (TiH2, ZrH2, MgH2, and/or CaH2) Composite Systems." Journal of Physical Chemistry C C116(15):8349-8358.  doi:10.1021/jp210460w
  • Chua YS, W Li, WJ Shaw, G Wu, T Autrey, Z Xiong, MW Wong, and P Chen. 2012. "Mechanistic Investigation on the Formation and Dehydrogenation of Calcium Amidoborane Ammoniate ." ChemSusChem 5(5):927-931.  doi:10.1002/cssc.201100523
  • Jain A, GW Buchko, ML Reback, MJ O'Hagan, B Ginovska-Pangovska, JC Linehan, and WJ Shaw. 2012. "Active Hydrogenation Catalyst with a Structured, Peptide-Based Outer-Coordination Sphere." ACS Catalysis 2(10):2114-2118.  doi:10.1021/cs3004177
  • Jain A, ML Helm, JC Linehan, DL DuBois, and WJ Shaw. 2012. "Biologically Inspired Phosphino Platinum Complexes." Inorganic Chemistry Communications 22:65-67.  doi:10.1016/j.inoche.2012.04.039
  • Jain A, ML Reback, ML Lindstrom, CE Thogerson, ML Helm, AM Appel, and WJ Shaw. 2012. "Investigating the Role of the Outer-Coordination Sphere in [Ni(PPh2NPh-R2)2]2+ Hydrogenase Mimics." Inorganic Chemistry 51(12):6592-6602.  doi:10.1021/ic300149x
  • 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
  • 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
  • Pool DH, MP Stewart, II, MJ O'Hagan, WJ Shaw, JA Roberts, RM Bullock, and DL DuBois. 2012. "Acidic Ionic Liquid/Water Solution as Both Medium and Proton Source for Electrocatalytic H2 Evolution by [Ni(P2N2)2]2+ Complexes." Proceedings of the National Academy of Sciences of the United States of America 109(39):15634-15639.  doi:10.1073/pnas.1120208109
  • Shaw WJ. 2012. "The outer-coordination sphere: incorporating amino acids and peptides as ligands for homogeneous catalysts to mimic enzyme function." Catalysis Reviews: Science and Engineering 54(4):489-550.  doi:10.1080/01614940.2012.679453


  • Appel AM, DH Pool, MJ O'Hagan, WJ Shaw, JY Yang, M Rakowski DuBois, DL DuBois, and RM Bullock. 2011. "[Ni(PPh2NBn2)2(CH3CN)]2+ as an Electrocatalyst for H2 Production: Dependence on Acid Strength and Isomer Distribution." ACS Catalysis 1(7):777-785.  doi:10.1021/cs2000939
  • 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
  • Masica DL, JJ Gray, and WJ Shaw. 2011. "Partial high-resolution structure of phosphorylated and non-phosphorylated leucine-rich amelogenin protein adsorbed to hydroxyapatite." Journal of Physical Chemistry C 115(28):13775-13785.  doi:10.1021/jp202965h
  • 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
  • Pierce EM, WJ Shaw, C Plata, and KL Manke. 2011. "Breaking Good." Radwaste Solutions 18(1):42-46. 


  • Buchko GW, BJ Tarasevich, J Roberts, ML Snead, and WJ Shaw. 2010. "A Solution NMR Investigation into the Murine Amelogenin Splice-Variant LRAP (Leucine-Rich Amelogenin Protein)." Biochimica et Biophysica Acta--Proteins and Proteomics 1804(9):1768-1774. 
  • Neiner D, AT Luedtke, AJ Karkamkar, WJ Shaw, J Wang, N Browning, T Autrey, and SM Kauzlarich. 2010. "Decomposition Pathway of Ammonia Borane on the Surface of nano-BN." Journal of Physical Chemistry C 114(32):13935-13941. 
  • Pierce EM, LR Reed, WJ Shaw, BP McGrail, JP Icenhower, CF Windisch, Jr, EA Cordova, and JW Broady. 2010. "Experimental Determination of the Effect of the Ratio of B/Al on Glass Dissolution along the Nepheline (NaAlSiO4) - Malinkoite (NaBSiO4) Join." Geochimica et Cosmochimica Acta 74:2634-2654.  doi:10.1016/j.gca.2009.09.006
  • Shaw WJ, ME Bowden, AJ Karkamkar, CJ Howard, DJ Heldebrant, NJ Hess, JC Linehan, and T Autrey. 2010. "Characterization of a New Phase of Ammonia Borane." Energy & Environmental Science 3(6):796-804. 


  • Tarasevich BJ, AS Lea, W Bernt, MH Engelhard, and WJ Shaw. 2009. "Changes in the quaternary structure of amelogenin when adsorbed onto surfaces." Biopolymers 91(2):103-107.  doi:10.1002/bip.21095
  • Yang JY, RM Bullock, WJ Shaw, B Twamley, K Fraze, M Rakowski DuBois, and DL DuBois. 2009. "Mechanistic Insights into Catalytic H2 Oxidation by Ni Complexes Containing a Diphosphine Ligand with a Positioned Amine Base." Journal of the American Chemical Society 131(16):5935-5945. 


  • Buchko GW, BJ Tarasevich, JG Bekhazi, ML Snead, and WJ Shaw. 2008. "A Solution NMR Investigation into the Early Events of Amelogenin Nanosphere Self-Assembly Initiated with Sodium Chloride or Calcium Chloride." Biochemistry 47(50):13215-13222.  doi:10.1021/bi8018288
  • Buchko GW, JG Bekhazi, JR Cort, NB Valentine, ML Snead, and WJ Shaw. 2008. "1H, 13C, and 15N resonance assignments of murine amelogenin, an enamel biomineralization protein. ." Biomolecular NMR Assignments 2(1):89-91. 
  • Cho HM, WJ Shaw, VM Parvanov, GK Schenter, AJ Karkamkar, NJ Hess, CJ Mundy, SM Kathmann, JA Sears, Jr, AS Lipton, PD Ellis, and T Autrey. 2008. "Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3." Journal of Physical Chemistry A 112(18):4277-4283. 
  • Shaw WJ, and KF Ferris. 2008. "Structure, Orientation and Dynamics of the C-Terminal Hexapeptide of LRAP Determined Using Solid State NMR." Journal of Physical Chemistry B 112(51):16975-16981. 
  • Xiong Z, YS Chua, G Wu, WL Xu, P Chen, WJ Shaw, AJ Karkamkar, JC Linehan, TD Smurthwaite, and T Autrey. 2008. "Interaction of Lithium Hydride and Ammonia Borane in THF ." Chemical Communications 43:5595-5597.  doi:10.1039/b812576g



  • Gutowska A, L Li, Y Shin, CM Wang, XS Li, JC Linehan, RS Smith, BD Kay, BA Schmid, WJ Shaw, MS Gutowski, and T Autrey. 2005. "Nano-Scaffold Mediates Hydrogen Release and Reactivity of Ammonia Borane." Angewandte Chemie International Edition 44(23):3578-3582. 
  • Shaw WJ, JC Linehan, A Gutowska, DJ Newell, TE Bitterwolf, JL Fulton, Y Chen, and CF Windisch, Jr. 2005. "Synthesis and Characterization of a Recoverable Rhodium Catalyst with a Stimulus Sensitive Polymer Ligand." Inorganic Chemistry Communications 8(10):894-896. 


  • Fryxell GE, H Wu, Y Lin, WJ Shaw, JC Birnbaum, JC Linehan, Z Nie, KM Kemner, and S Kelly. 2004. "Lanthanide Selective Sorbents: Self-Assembled Monolayers on Mesoporous Supports (SAMMS)." Journal of Materials Chemistry 14(22):3356-3363. 




  • Camaioni DM, JT Bays, WJ Shaw, JC Linehan, and JC Birnbaum. 2001. "Radical and Non-Radical Mechanisms for Alkane Oxidations by Hydrogen Peroxide-Trifluoroacetic Acid." Journal of Organic Chemistry 66(3):789-795.  doi:10.1021/jo005617d


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