Chief Science and Technology Officer
Physical and Computational Sciences Directorate
Chief Science and Technology Officer
Physical and Computational Sciences Directorate


Wendy Shaw (PhD University of Washington, BA Whitman College) is the Chief Science and Technology Officer in the Physical and Computational Science Directorate at Pacific Northwest National Laboratory. Her research focuses on learning from and mimicking nature at the intersection of chemistry and materials. Her projects are in two broad areas: developing a fundamental understanding of the role of proteins in biomineralization processes and designing catalysts for renewable energy that mimic features of enzymes. Her funding comes through the NIH and DOE, including a DOE Early Career award. Dr. Shaw has published over 100  peer-reviewed papers and has an h-index of  41. She is a Kavli Fellow and serves on review panels for NIH and DOE. She also serves on the editorial board of Biophysical Journal and has been an invited panelist for NIH, DOE, and the NRC. She received a BS in chemistry from Whitman College and a PhD in chemistry from the University of Washington.

Disciplines and Skills

  • Biochemistry
  • Bioinorganic Chemistry
  • Biomaterials
  • Biophysical Chemistry
  • Catalysis Science
  • Catalysts
  • Electrochemistry
  • Enzymes
  • NMR Spectroscopy
  • Organometallic Chemistry
  • Physical Chemistry
  • Protein Chemistry
  • Synthetic Chemistry


PhD in Physical/Biophysical Chemistry, University of Washington, Seattle, WA (2000)

Bachelor of Arts: Chemistry, Whitman College, Walla Walla, WA (1993)

Affiliations and Professional Service

  • American Chemical Society
  • Materials Research Society

Awards and Recognitions

  • Skeletal Biology Development and Disease Study Section, Center for Scientific Review, NIH, 20162020
  • Pathways to Excellence Award, Pacific Northwest National Laboratory, 2015
  • Panelist, Chemical Sciences Roundtable of the National Research Council: Workshop on Mesoscale Chemistry, 2014
  • Pathways to Excellence Award, Pacific Northwest National Laboratory, 2013
  • Selected to attend U.S.-Indonesia Symposium, 2011
  • DOE Early Career Program Grant, 2010
  • Outstanding Performance Awards, Pacific Northwest National Laboratory
  • Recipient of Graduate Fellowship, Associated Western Universities, 19962000



Buchko G.W., M. Zhou, C.H. Vesely, J. Tao, W.J. Shaw, R.A. Mehl, and R.B. Cooley. 2023. "High-yield recombinant bacterial expression of 13C-, 15N-labelled, serine-16 phosphorylated, murine amelogenin using a modified third generation genetic code expansion protocol." Protein Science 32, no. 2:Art. No. e4560. PNNL-SA-179449. doi:10.1002/pro.4560

Oostrom M.T., S.M. Akers, N. Garret, E. Hanson, W.J. Shaw, and J.A. Laureanti. 2023. "Classifying Metal-Binding Sites with Neural Networks." Protein Science 32, no. 3:Art. No. e4591. PNNL-SA-177378. doi:10.1002/pro.4591

Zhou J., P. Yang, P. Kots, M. Cohen, Y. Chen, C. Quinn, and A. Boscoboinik, et al. 2023. "Tuning the reactivity of carbon surfaces with oxygen-containing functional groups." Nature Communications 14. PNNL-SA-186100. doi:10.1038/s41467-023-37962-3


Buchko G.W., S.T. Mergelsberg, B.J. Tarasevich, and W.J. Shaw. 2022. "Residue-specific insights into the intermolecular protein-protein interfaces driving amelogenin self-assembly in solution." Biochemistry 61, no. 24:2909-2921. PNNL-SA-177235. doi:10.1021/acs.biochem.2c00522

Tao J., E. Hanson, A. Dohnalkova, G.W. Buchko, B. Jin, W.J. Shaw, and B.J. Tarasevich. 2022. "Changes in the C-terminal, N-terminal, and Histidine Regions of Amelogenin Reveal the Role of Oligomer Quaternary Structure on Adsorption and Hydroxyapatite Mineralization." Frontiers in Physiology 13. PNNL-SA-159591. doi:10.3389/fphys.2022.1034662

Wiedner E.S., A.M. Appel, S. Raugei, W.J. Shaw, and R.M. Bullock. 2022. "Molecular Catalysts with Diphosphine Ligands Containing Pendant Amines." Chemical Reviews 122, no. 14:12427–12474. PNNL-SA-168825. doi:10.1021/acs.chemrev.1c01001


Dey A., F.A. Houle, C.E. Lubner, M. Sevilla, and W.J. Shaw. 2021. "Introduction to (Photo)electrocatalysis For Renewable Energy." Chemical Communications 57, no. 13:1540-1542. PNNL-SA-158697. doi:10.1039/D0CC90530E

Laureanti J.A., Q. Su, and W.J. Shaw. 2021. "A Protein Scaffold Enables Hydrogen Evolution for a Ni-bisdiphosphine Complex." Dalton Transactions 50, no. 43:15754-15759. PNNL-SA-165574. doi:10.1039/d1dt03295j


  • Laureanti J.A., B. Ginovska, G.W. Buchko, G.K. Schenter, M.A. Hebert, O. Zadvornyy, and J. Peters, et al. 2020. "A Positive Charge in the Outer Coordination Sphere of an Artificial Enzyme Increases CO2 Hydrogenation." Organometallics 39, no. 9:1532-1544. PNNL-SA-149994. doi:10.1021/acs.organomet.9b00843
  • Materna K.L., N. Lalaoui, J.A. Laureanti, A.P. Walsh, B.P. Rimgard, R. Lomoth, and A. Thapper, et al. 2020. "Using Surface Amide Couplings to Assemble Photocathodes for Solar Fuel Production Applications." ACS Applied Materials & Interfaces 12, no. 4:4501-4509. PNNL-SA-140674. doi:10.1021/acsami.9b19003
  • Shaw W.J., B.J. Tarasevich, G.W. Buchko, R.M. Jayasinha Arachchige, and S.D. Burton. 2020. "Controls of Nature: Secondary, tertiary, and quaternary structure of the enamel protein amelogenin in solution and on hydroxyapatite." Journal of Structural Biology 212, no. 3:Article No. 107630. PNNL-SA-153314. doi:10.1016/j.jsb.2020.107630


  • Dutta A., and W.J. Shaw. 2019. "Chemical method for evaluating catalytic turnover frequencies (TOF) of moderate to slow H2 oxidation electrocatalysts." Organometallics 38, no. 6:1311-1316. PNNL-SA-137052. doi:10.1021/acs.organomet.8b00580
  • Fourmond V., E.S. Wiedner, W.J. Shaw, and C. Leger. 2019. "Understanding and Design of Bidirectional and Reversible Catalysts of Multielectron, Multistep Reactions." Journal of the American Chemical Society 141, no. 28:11269-11285. PNNL-SA-140275. doi:10.1021/jacs.9b04854
  • Gentil S., J. Molloy, M. Carriere, A. Hobballah, A. Dutta, S. Cosnier, and W.J. Shaw, et al. 2019. "A Nanotube-Supported Dicopper Complex Enhances Pt-free Molecular H2/Air Fuel Cells." Joule 3, no. 8:2020-2029. PNNL-SA-143081. doi:10.1016/j.joule.2019.07.001
  • Laureanti J.A., M. O'Hagan, and W.J. Shaw. 2019. "Chicken fat for catalysis: a scaffold is as important for molecular complexes for energy transformations as it is for enzymes in catalytic function." Sustainable Energy & Fuels 3, no. 12:3260-3278. PNNL-SA-141749. doi:10.1039/C9SE00229D
  • Walsh A., J.A. Laureanti, S. Katipamula, G.M. Chambers, N. Priyadarshani, S. Lense, and J.T. Bays, et al. 2019. "Evaluating the impacts of amino acids in the second and outer coordination spheres of Rh-bis(diphosphine) complexes for CO2 hydrogenation." Faraday Discussions 215. PNNL-SA-139812. doi:10.1039/c8fd00164b


  • Buchko G.W., R.M. Jayasinha Arachchige, J. Tao, B.J. Tarasevich, and W.J. Shaw. 2018. "Identification of major matrix metalloproteinase-20 proteolytic processing products of murine amelogenin and tyrosine-rich amleogenin peptide using a nuclear magnetic resonance spectroscopy based method." Archives of Oral Biology 93. PNNL-SA-132678. doi:10.1016/j.archoralbio.2018.06.001
  • Dutta A., A.M. Appel, and W.J. Shaw. 2018. "Designing electrochemically reversible H2 oxidation/production catalysts." Nature Reviews Chemistry 2, no. 9:244-252. PNNL-SA-136318. doi:10.1038/s41570-018-0032-8
  • Jayasinha Arachchige R.M., S.D. Burton, J. Lu, B. Ginovska, L.K. Harding, M.E. Taylor, and J. Tao, et al. 2018. "Solid-State NMR Identification of Intermolecular Interactions in Amelogenin Bound to Hydroxyapatite." Biophysical Journal 115, no. 9:1666-1672. PNNL-SA-131727. doi:10.1016/j.bpj.2018.08.027
  • Oughli A.A., A. Ruff, N.P. Boralugodage, P. Rodriguez-Macia, N. Plumeré, W. Lubitz, and W.J. Shaw, et al. 2018. "Dual Properties of a Hydrogen Oxidation Ni-Catalyst Entrapped within a Polymer Promote Self-Defense Against Oxygen." Nature Communications 9, no. 1:Article No. 864. PNNL-SA-129794. doi:10.1038/s41467-018-03011-7


  • Boralugodage N., R.M. Jayasinha Arachchige, A. Dutta, G.W. Buchko, and W.J. Shaw. 2017. "Evaluating the Role of Acidic, Basic, and Polar Amino Acids and Dipeptides on a Molecular Electrocatalyst for H2 Oxidation." Catalysis Science & Technology 7, no. 5:1108-1121. PNNL-SA-122890. doi:10.1039/c6cy02579j
  • Gentil S., N. Lalaoui, A. Dutta, Y. Nedellec, S. Cosnier, W.J. Shaw, and V. Artero, et al. 2017. "Carbon-Nanotube-supported Bio-Inspired Nickel Catalyst and Its Integration in Hybrid Hydrogen/Air Fuel Cells." Angewandte Chemie International Edition 56, no. 7:1845-1849. PNNL-SA-118172. doi:10.1002/anie.201611532
  • Klein O.D., O. Duverger, W.J. Shaw, R.S. Lacruz, D. Joester, J. Moradian-Oldak, and M. Pugach, et al. 2017. "Meeting Report: A Hard Look at the State of Enamel Research." International Journal of Oral Science 9. PNNL-SA-130908. doi:10.1038/ijos.2017.40
  • Zerfass C., G.W. Buchko, W.J. Shaw, S. Hobe, and H. Paulsen. 2017. "Secondary structure and dynamics study of the intrinsically disordered silica-mineralizing peptide P5S3 during silicic acid condensation and silica decondensation." Proteins. Structure, Function, and Bioinformatics 85, no. 11:2111-2126. PNNL-SA-116568. doi:10.1002/prot.25366


  • Cornish A.J., B. Ginovska-Pangovska, A. Thelen, J.C. Da Silva, T.A. Soares, S. Raugei, and M. Dupuis, et al. 2016. "Single Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-hydrogenase." Biochemistry 55, no. 22:3165-3173. PNNL-SA-111944. doi:10.1021/acs.biochem.5b01044
  • Dutta A., B. Ginovska-Pangovska, S. Raugei, J.A. Roberts, and W.J. Shaw. 2016. "Optimizing Conditions for Utilization of an H2 Oxidation Catalyst with Outer Coordination Sphere Functionalities." Dalton Transactions 45, no. 24:9786-9793. PNNL-SA-107665. doi:10.1039/C6DT00280C
  • Ginovska-Pangovska B., S. Raugei, and W.J. Shaw. 2016. "Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics." In Methods in Enzymology: Computational Approaches for Studying Enzyme Mechanism Part B, edited by GA Voth. 73-101. Cambridge, Massachusetts:Academic Press. PNNL-SA-114509. doi:10.1016/bs.mie.2016.05.044
  • Priyadarshani N., A. Dutta, B. Ginovska-Pangovska, G.W. Buchko, M.J. O'Hagan, S. Raugei, and W.J. Shaw. 2016. "Achieving Reversible H2/H+ Interconversion at Room Temperature with Enzyme-Inspired Molecular Complexes: A Mechanistic Study." ACS Catalysis 6, no. 9:6037-6049. PNNL-SA-115312. doi:10.1021/acscatal.6b01433
  • Reback M.L., B. Ginovska-Pangovska, G.W. Buchko, A. Dutta, N. Priyadarshani, B.L. Kier, and M.L. Helm, et al. 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, no. 11-13:1730-1747. PNNL-SA-116292. doi:10.1080/00958972.2016.1188924


  • Buchko G.W., and W.J. 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, no. 1:14-22. PNNL-SA-104877. doi:10.1016/j.pep.2014.09.020
  • Dutta A., S.J. Lense, J.A. Roberts, M.L. Helm, and W.J. Shaw. 2015. "The role of solvent and the outer coordination sphere on H2 oxidation using [Ni(PCy2NPyz2)2]2+." European Journal of Inorganic Chemistry 2015, no. 31:5218-5225. PNNL-SA-105208. doi:10.1002/ejic.201500732
  • Priyadarshani N., B. Ginovska-Pangovska, J.T. Bays, J.C. Linehan, and W.J. Shaw. 2015. "Photoswitching a Molecular Catalyst to Regulate CO2 Hydrogenation." Dalton Transactions 44, no. 33:14854-14864. PNNL-SA-109951. doi:10.1039/c5dt01649e
  • Rodriguez-Macia P., A. Dutta, W. Lubitz, W.J. Shaw, and O. Rudiger. 2015. "Direct Comparison of the Performance of a Bio-inspired Synthetic Nickel Catalyst and a [NiFe]-Hydrogenase, Both Covalently Attached to Electrodes." Angewandte Chemie International Edition 54, no. 42:12303-12307. PNNL-SA-108491. doi:10.1002/anie.201502364
  • Shaw W.J. 2015. "Solid-state NMR studies of proteins immobilized on inorganic surfaces." Solid State Nuclear Magnetic Resonance 70. PNNL-SA-104618. doi:10.1016/j.ssnmr.2014.10.003
  • Tao J., G.W. Buchko, W.J. Shaw, J. De Yoreo, and B.J. Tarasevich. 2015. "Sequence-defined Energetic Shifts Control the Disassembly Kinetics and Microstructure of Amelogenin Adsorbed onto Hydroxyapatite (100)." Langmuir 31, no. 38:10451-10460. PNNL-SA-114189. doi:10.1021/acs.langmuir.5b02549
  • Tarasevich B.J., J.S. Philo, N.K. Maluf, S. Krueger, G.W. Buchko, G. Lin, and W.J. Shaw. 2015. "The Leucine-Rich Amelogenin Protein (LRAP) is primarily monomeric and unstructured in physiological solution." Journal of Structural Biology 190, no. 1:81-91. PNNL-SA-105350. doi:10.1016/j.jsb.2014.10.007


  • Bays J.T., N. Priyadarshani, M.S. Jeletic, E. Hulley, D.L. Miller, J.C. Linehan, and W.J. Shaw. 2014. "The Influence of the Second and Outer Coordination Spheres on Rh(diphosphine)2 CO2 Hydrogenation Catalysts." ACS Catalysis 4, no. 10:3663-3670. PNNL-SA-103717. doi:10.1021/cs5009199
  • Das P., M. Ho, M.J. O'Hagan, W.J. Shaw, R.M. Bullock, S. Raugei, and M.L. 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, no. 7:2744-2754. PNNL-SA-99116. doi:10.1039/c3dt53074d
  • Dutta A., D.L. DuBois, J.A. Roberts, and W.J. 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, no. 46:16286-16291. PNNL-SA-104694. doi:10.1073/pnas.1416381111
  • Dutta A., J.A. Roberts, and W.J. Shaw. 2014. "Arginine-Containing Ligands Enhance H-2 Oxidation Catalyst Performance." Angewandte Chemie International Edition 53, no. 25:6487-6491. PNNL-SA-100189. doi:10.1002/anie.201402304
  • Ginovska-Pangovska B., A. Dutta, M.L. Reback, J.C. Linehan, and W.J. 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, no. 8:2621-2630. PNNL-SA-102313. doi:10.1021/ar5001742
  • Ginovska-Pangovska B., M. Ho, J.C. Linehan, Y. Cheng, M. Dupuis, S. Raugei, and W.J. Shaw. 2014. "Molecular Dynamics Study of the Proposed Proton Transport Pathways in [FeFe]-Hydrogenase." Biochimica et Biophysica Acta--Bioenergetics 1837, no. 1:131-138. PNNL-SA-94298. doi:10.1016/j.bbabio.2013.08.004
  • Hou J., M. Fang, A.J. Cardenas, W.J. Shaw, M.L. Helm, R.M. Bullock, and J.A. Roberts, et al. 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, no. 12:4013 - 4017. PNNL-SA-103498. doi:10.1039/c4ee01899k
  • Lense S.J., A. Dutta, J.A. Roberts, and W.J. 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, no. 7:792-795. PNNL-SA-94519. doi:10.1039/C3CC46829A
  • Lercher J.A., A.M. Appel, T. Autrey, R.M. Bullock, D.M. Camaioni, H.M. Cho, and D.A. Dixon, et al. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, 207-219. Washington, District Of Columbia:U.S. Department of Energy, Office of Science. PNNL-SA-103068.
  • Lu J., S.D. Burton, Y. Xu, G.W. Buchko, and W.J. 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. PNNL-SA-102903. doi:10.3389/fphys.2014.00254
  • Reback M.L., G.W. Buchko, B.L. Kier, B. Ginovska-Pangovska, Y. Xiong, S. Lense, and J. Hou, et al. 2014. "Enzyme Design From the Bottom Up: An Active Nickel Electrocatalyst with a Structured Peptide Outer Coordination Sphere." Chemistry - A European Journal 20, no. 6:1510-1514. PNNL-SA-96857. doi:10.1002/chem.201303976


  • Buchko G.W., A. Jain, M.L. Reback, and W.J. 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, no. 6:406-413. PNNL-SA-90953. doi:10.1139/cjc-2012-0429
  • Buchko G.W., G. Lin, B.J. Tarasevich, and W.J. 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, no. 2:217-224. PNNL-SA-94926. doi:10.1016/
  • Dutta A., S. Lense, J. Hou, M.H. Engelhard, J.A. Roberts, and W.J. Shaw. 2013. "Minimal Proton Channel Enables H2 Oxidation and Production with a Water-Soluble Nickel-Based Catalyst." Journal of the American Chemical Society 135, no. 49:18490-18496. PNNL-SA-96915. doi:10.1021/ja407826d
  • Franz J.A., M.J. O'Hagan, M. Ho, T.L. Liu, M.L. Helm, S. Lense, and D.L. DuBois, et al. 2013. "Conformational Dynamics and Proton Relay Positioning in Nickel Catalysts for Hydrogen Production and Oxidation." Organometallics 32, no. 23:7034-7042. PNNL-SA-97203. doi:10.1021/om400695w
  • Galan B.R., M.L. Reback, A. Jain, A.M. Appel, and W.J. Shaw. 2013. "Electrocatalytic Oxidation of Formate with Nickel Diphosphane Dipeptide Complexes: Effect of Ligands Modified with Amino Acids." European Journal of Inorganic Chemistry 2013, no. 30:5366-5371. PNNL-SA-96292. doi:10.1002/ejic.201300751
  • Lu J., Y. Xu, and W.J. Shaw. 2013. "Phosphorylation and Ionic Strength Alter the LRAP-HAP Interface in the N-terminus." Biochemistry 52, no. 13:2196-2205. PNNL-SA-93170. doi:10.1021/bi400071a
  • Lu J., Y. Xu, G.W. Buchko, and W.J. Shaw. 2013. "Mineral Association Changes the Secondary Structure and Dynamics of Murine Amelogenin." Journal of Dental Research 92, no. 11:1000-1004. PNNL-SA-94602. doi:10.1177/0022034513504929
  • Reback M.L., B. Ginovska-Pangovska, M. Ho, A. Jain, T.C. Squier, S. Raugei, and J.A. Roberts, et al. 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, no. 6:1928-1941. PNNL-SA-89749. doi:10.1002/chem.201202849
  • Shaw W.J., M.L. Helm, and D.L. 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, no. 8-9:1123-1139. PNNL-SA-90765. doi:10.1016/j.bbabio.2013.01.003
  • Tarasevich B.J., U. Perez-Salas, D.L. Masica, J. Philo, S. Krueger, C.F. Majkrzak, and J.J. Gray, et al. 2013. "Neutron Reflectometry Studies of the Adsorbed Structure of the Amelogenin, LRAP." Journal of Physical Chemistry B 117, no. 11:3098-3109. PNNL-SA-90266. doi:10.1021/jp311936j


  • Choi Y., Y. Xu, W.J. 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, no. 15:8349-8358. PNNL-SA-82691. doi:10.1021/jp210460w
  • Chua Y., W. Li, W.J. Shaw, G. Wu, T. Autrey, Z. Xiong, and Z. Xiong, et al. 2012. "Mechanistic Investigation on the Formation and Dehydrogenation of Calcium Amidoborane Ammoniate." ChemSusChem 5, no. 5:927-931. PNNL-SA-88654. doi:10.1002/cssc.201100523
  • Jain A., G.W. Buchko, M.L. Reback, M.J. O'Hagan, B. Ginovska-Pangovska, J.C. Linehan, and W.J. Shaw. 2012. "Active Hydrogenation Catalyst with a Structured, Peptide-Based Outer-Coordination Sphere." ACS Catalysis 2, no. 10:2114-2118. PNNL-SA-88862. doi:10.1021/cs3004177
  • Jain A., M.L. Helm, J.C. Linehan, D.L. DuBois, and W.J. Shaw. 2012. "Biologically Inspired Phosphino Platinum Complexes." Inorganic Chemistry Communications 22. PNNL-SA-81935. doi:10.1016/j.inoche.2012.04.039
  • Jain A., M.L. Reback, M.L. Lindstrom, C.E. Thogerson, M.L. Helm, A.M. Appel, and W.J. Shaw. 2012. "Investigating the Role of the Outer-Coordination Sphere in [Ni(PPh2NPh-R2)2]2+ Hydrogenase Mimics." Inorganic Chemistry 51, no. 12:6592-6602. PNNL-SA-85188. doi:10.1021/ic300149x
  • Lense S., M. Ho, S. Chen, A. Jain, S. Raugei, J.C. Linehan, and J.A. Roberts, et al. 2012. "Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base." Organometallics 31, no. 19:6719-6731. PNNL-SA-87812. doi:10.1021/om300409y
  • O'Hagan M.J., M. Ho, J.Y. Yang, A.M. Appel, M. Rakowski DuBois, S. Raugei, and W.J. Shaw, et al. 2012. "Proton Delivery and Removal in [Ni(PR2NR'2)2]2+ Hydrogen Production and Oxidation Catalysts." Journal of the American Chemical Society 134, no. 47:19409-19424. PNNL-SA-88737. doi:10.1021/ja307413x
  • Pool D.H., M.P. Stewart, M.J. O'Hagan, W.J. Shaw, J.A. Roberts, R.M. Bullock, and D.L. 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, no. 39:15634-15639. PNNL-SA-84646. doi:10.1073/pnas.1120208109
  • Shaw W.J. 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, no. 4:489-550. PNNL-SA-84738. doi:10.1080/01614940.2012.679453


  • Appel A.M., D.H. Pool, M.J. O'Hagan, W.J. Shaw, J.Y. Yang, M. Rakowski DuBois, and D.L. DuBois, et al. 2011. "[Ni(PPh2NBn2)2(CH3CN)]2+ as an Electrocatalyst for H2 Production: Dependence on Acid Strength and Isomer Distribution." ACS Catalysis 1, no. 7:777-785. PNNL-SA-77921. doi:10.1021/cs2000939
  • Jain A., S. Lense, J.C. Linehan, S. Raugei, H.M. Cho, D.L. DuBois, and W.J. Shaw. 2011. "Incorporating Peptides in the Outer Coordination Sphere of Bio-inspired Electrocatalysts for Hydrogen Production." Inorganic Chemistry 50, no. 9:4073-4085. PNNL-SA-75284. doi:10.1021/ic1025872
  • Masica D.L., J.J. Gray, and W.J. Shaw. 2011. "Partial high-resolution structure of phosphorylated and non-phosphorylated leucine-rich amelogenin protein adsorbed to hydroxyapatite." Journal of Physical Chemistry C 115, no. 28:13775-13785. PNNL-SA-78683. doi:10.1021/jp202965h
  • O'Hagan M.J., W.J. Shaw, S. Raugei, S. Chen, J.Y. Yang, U.J. Kilgore, and D.L. DuBois, et al. 2011. "Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen." Journal of the American Chemical Society 133, no. 36:14301-14312. PNNL-SA-77814. doi:10.1021/ja201838x
  • Pierce E.M., W.J. Shaw, C. Plata, and K.L. Manke. 2011. "Breaking Good." Radwaste Solutions 18, no. 1:42-46. PNNL-SA-76564.


  • Buchko G.W., B.J. Tarasevich, J. Roberts, M.L. Snead, and W.J. 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, no. 9:1768-1774. PNNL-SA-69686.
  • Neiner D., A.T. Luedtke, A.J. Karkamkar, W.J. Shaw, J. Wang, N. Browning, and T. Autrey, et al. 2010. "Decomposition Pathway of Ammonia Borane on the Surface of nano-BN." Journal of Physical Chemistry C 114, no. 32:13935-13941. PNNL-SA-72290.
  • Pierce E.M., L.R. Reed, W.J. Shaw, B.P. McGrail, J.P. Icenhower, C.F. Windisch, and E.A. Cordova, et al. 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. PNNL-SA-61097. doi:10.1016/j.gca.2009.09.006
  • Shaw W.J., M.E. Bowden, A.J. Karkamkar, C.J. Howard, D.J. Heldebrant, N.J. Hess, and J.C. Linehan, et al. 2010. "Characterization of a New Phase of Ammonia Borane." Energy & Environmental Science 3, no. 6:796-804. PNNL-SA-66903.
  • Tarasevich B.J., A.S. Lea, and W.J. Shaw. 2010. "The leucine rich amelogenin protein (LRAP) adsorbs as monomers or dimers onto surfaces." Journal of Structural Biology 169, no. 3:266-276. PNNL-SA-62449.


  • Tarasevich B.J., A.S. Lea, W. Bernt, M.H. Engelhard, and W.J. Shaw. 2009. "Adsorption of Amelogenin onto Self-Assembled and Fluoroapatite Surfaces." Journal of Physical Chemistry B 113, no. 7:1833-1842. PNNL-SA-62448.
  • Tarasevich B.J., A.S. Lea, W. Bernt, M.H. Engelhard, and W.J. Shaw. 2009. "Changes in the quaternary structure of amelogenin when adsorbed onto surfaces." Biopolymers 91, no. 2:103-107. PNNL-SA-59236. doi:10.1002/bip.21095
  • Yang J.Y., R.M. Bullock, W.J. Shaw, B. Twamley, K. Fraze, K. Fraze, and M. Rakowski DuBois, et al. 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, no. 16:5935-5945. PNNL-SA-64310.


  • Buchko G.W., B.J. Tarasevich, J.G. Bekhazi, M.L. Snead, and W.J. Shaw. 2008. "A Solution NMR Investigation into the Early Events of Amelogenin Nanosphere Self-Assembly Initiated with Sodium Chloride or Calcium Chloride." Biochemistry 47, no. 50:13215-13222. PNNL-SA-61196. doi:10.1021/bi8018288
  • Buchko G.W., J.G. Bekhazi, J.R. Cort, N.B. Valentine, M.L. Snead, and W.J. Shaw. 2008. "1H, 13C, and 15N resonance assignments of murine amelogenin, an enamel biomineralization protein." Biomolecular NMR Assignments 2, no. 1:89-91. PNNL-SA-59235.
  • Cho H.M., W.J. Shaw, V.M. Parvanov, G.K. Schenter, A.J. Karkamkar, N.J. Hess, and C.J. Mundy, et al. 2008. "Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3." Journal of Physical Chemistry A 112, no. 18:4277-4283. PNNL-SA-58394.
  • Icenhower J.P., B.P. McGrail, W.J. Shaw, E.M. Pierce, P. Nachimuthu, D.K. Shuh, and E.A. Rodriguez, et al. 2008. "Experimentally determined dissolution kinetics of Na-rich borosilicate glass at far from equilibrium conditions: Implications for Transition State Theory." Geochimica et Cosmochimica Acta 72, no. 12:2767-2788. PNNL-SA-56660. doi:10.1016/j.gca.2008.02.026
  • Pierce E.M., E.A. Rodriguez, L.J. Calligan, W.J. Shaw, and B.P. McGrail. 2008. "An Experimental Study of the Dissolution Rates of Simulated Aluminoborosilicate Waste Glasses as a Function of pH and Temperature under Dilute Conditions." Applied Geochemistry 23, no. 9:2559-2573. PNNL-SA-51589. doi:10.1016/j.apgeochem.2008.05.006
  • Shaw W.J., and K.F. Ferris. 2008. "Structure, Orientation and Dynamics of the C-Terminal Hexapeptide of LRAP Determined Using Solid State NMR." Journal of Physical Chemistry B 112, no. 51:16975-16981. PNNL-SA-61164.
  • Shaw W.J., J.C. Linehan, N.K. Szymczak, D.J. Heldebrant, C.R. Yonker, D.M. Camaioni, and R. Baker, et al. 2008. "In Situ Multinuclear NMR Spectroscopic Studies of the Thermal Decomposition of Ammonia Borane in Solution." Angewandte Chemie International Edition 47, no. 39:7493-7496. PNNL-SA-60317. doi:10.1002/anie.200802100
  • Shaw W.J., K.F. Ferris, B.J. Tarasevich, and J.L. Larson. 2008. "The structure and orientation of the C-terminus of LRAP." Biophysical Journal 94, no. 8:3247-3257. PNNL-SA-56423. doi:10.1529/biophysj.107.119636
  • Shaw W.J., Y. Chen, J.L. Fulton, J.C. Linehan, A. Gutowska, and T.E. Bitterwolf. 2008. "Structural Evolution of a Recoverable Rhodium Hydrogenation Catalyst." Journal of Organometallic Chemistry 693, no. 12:2111-2118. PNNL-SA-55495. doi:10.1016/j.jorganchem.2008.03.011
  • Xiong Z., C.K. Yong, G. Wu, P. Chen, W.J. Shaw, A.J. Karkamkar, and T. Autrey, et al. 2008. "High-capacity hydrogen storage in lithium and sodium amidoboranes." Nature Materials 7, no. 2:138-141. PNNL-SA-54652. doi:10.1038/nmat2081
  • Xiong Z., Z. Xiong, Y. Chua, Y. Chua, G. Wu, W.L. Xu, and P. Chen, et al. 2008. "Interaction of Lithium Hydride and Ammonia Borane in THF." Chemical Communications 43. PNNL-SA-62842. doi:10.1039/b812576g


  • Goobes R., G. Goobes, W.J. Shaw, G.P. Drobny, C.T. Campbell, and P. Stayton. 2007. "Thermodynamic Roles of Basic Amino Acids in Statherin Recognition of Hydroxyapatite." Biochemistry 46, no. 16:4725-4733. PNWD-SA-7813. doi:10.1021/bi602345a
  • Sepehri S., S. Sepehri, A.M. Feaver, W.J. Shaw, C.J. Howard, Q. Zhang, and T. Autrey, et al. 2007. "Spectroscopic Studies of Dehydrogenation of Ammonia Borane in Carbon Cryogel." Journal of Physical Chemistry B 111, no. 51:14285-14289. PNNL-SA-57010. doi:10.1021/jp077057t
  • Stowe A.C., W.J. Shaw, J.C. Linehan, B. Schmid, and T. Autrey. 2007. "In situ solid state B-11 MAS-NMR studies of the thermal decomposition of ammonia borane: mechanistic studies of the hydrogen release pathways from a solid state hydrogen storage material." Physical Chemistry Chemical Physics. PCCP 9, no. 15:1831-1836. PNNL-SA-53454. doi:10.1039/b617781f
  • Tarasevich B.J., C.J. Howard, J.L. Larson, M.L. Snead, J. Simmer, M.L. Paine, and W.J. Shaw. 2007. "The Nucleation and growth of Calcium Phosphate by Amelogenin." Journal of Crystal Growth 304, no. 2:407-415. PNNL-SA-53267.


  • Gutowska A., L. Li, Y. Shin, C.M. Wang, X.S. Li, J.C. Linehan, and R.S. Smith, et al. 2005. "Nano-Scaffold Mediates Hydrogen Release and Reactivity of Ammonia Borane." Angewandte Chemie International Edition 44, no. 23:3578-3582. PNNL-SA-43271.
  • Shaw W.J., J.C. Linehan, A. Gutowska, D.J. Newell, T.E. Bitterwolf, J.L. Fulton, and Y. Chen, et al. 2005. "Synthesis and Characterization of a Recoverable Rhodium Catalyst with a Stimulus Sensitive Polymer Ligand." Inorganic Chemistry Communications 8, no. 10:894-896. PNNL-SA-45808.


  • Drobny G.P., J.R. Long, T. Karlsson, W.J. Shaw, J.M. Popham, N. Oyler, and P.M. Bower, et al. 2004. "STRUCTURAL STUDIES OF BIOMATERIALS USING DOUBLE-QUANTUM SOLID-STATE NMR SPECTROSCOPY." In Annual Review of Physical Chemistry. 531-571. Palo Alto, California:Annual Reviews. PNNL-SA-41140.
  • Franz J.A., W.J. Shaw, C.N. Lamb, T. Autrey, D.S. Kolwaite, D.M. Camaioni, and M.S. Alnajjar. 2004. "Absolute Rate Constants for Reactions of Tributylstannyl Radicals with Bromoalkanes, Episulfides, and alpha-Halomethyl-Episulfides, -Cyclopropanes, and -Oxiranes: New Rate Expressions for Sulfur and Bromine Atom Abstraction." Journal of Organic Chemistry 69, no. 4:1020-1027. PNNL-SA-41000.
  • Fryxell G.E., H. Wu, Y. Lin, W.J. Shaw, J.C. Birnbaum, J.C. Linehan, and Z. Nie, et al. 2004. "Lanthanide Selective Sorbents: Self-Assembled Monolayers on Mesoporous Supports (SAMMS)." Journal of Materials Chemistry 14, no. 22:3356-3363. PNNL-SA-39211.
  • Fryxell G.E., H. Wu, Y. Lin, W.J. Shaw, J.C. Birnbaum, J.C. Linehan, and Z. Nie, et al. 2004. "Lanthanide Selective Sorbents: Self-Assembled Monolayers on Mesoporous Supports (SAMMS)." Journal of Materials Chemistry 14, no. 22:3356-3363. PNNL-SA-42916.
  • Pierce E.M., B.P. McGrail, E.A. Rodriguez, H.T. Schaef, P. Saripalli, R.J. Serne, and K.M. Krupka, et al. 2004. Waste Form Release Data Package for the 2005 Integrated Disposal Facility Performance Assessment. PNNL-14805. Richland, WA: Pacific Northwest National Laboratory. Waste Form Release Data Package for the 2005 Integrated Disposal Facility Performance Assessment
  • Shaw W.J., A.A. Campbell, M.L. Paine, and M. Snead. 2004. "The COOH terminus of the amelogenin, LRAP, is oriented next to the hydroxyapatite surface." Journal of Biological Chemistry 279, no. 39:40263-40266. PNNL-SA-42107. doi:10.1074/jbc.C400322200
  • Shaw W.J., P. Kandandarachchi, J.A. Franz, and T. Autrey. 2004. "Spectroscopic Studies of Tributylstannyl Radical. Rates of Formation, Termination and Abstraction Determined by Transient Absorption Spectroscopy." Organometallics 23, no. 9:2080-2086. PNNL-SA-40565.


  • Stayton P.S., G.P. Drobny, W.J. Shaw, J.R. Long, and M.R. Gilbert. 2003. "Molecular Recognition at the Protein-Hydroxyapatite Interface." Critical Reviews in Oral Biology And Medicine 14, no. 5:370-376. PNWD-SA-6692.
  • Wang W., J.J. Han, L.Q. Wang, L. li, W.J. Shaw, and A.D. Li. 2003. "Dynamic pi-pi stacked molecular assemblies emit from green to red colors." Nano Letters 3, no. 4:455-458. PNNL-SA-38944.


  • Birnbaum J.C., B.J. Busche, Y. Lin, W.J. Shaw, and G.E. Fryxell. 2002. "Synthesis of Carbamoylphosphonate Silanes for the Selective Sequestration of Actinides." Chemical Communications 13. PNNL-SA-36185.
  • Drobny G.P., J.R. Long, W.J. Shaw, M.L. Cotten, and P.S. Stayton. 2002. "Structure and Dynamics of Proteins Adsorbed to Biomaterial Interfaces." In Encyclopedia of Nuclear Magnetic Resonance, edited by David M Grant & Robin K Harris. 458-468. New York, New York:Wiley. PNWD-SA-6693.
  • Hoitink D.J., K.W. Burk, J.V. Ramsdell, and W.J. Shaw. 2002. Hanford Site Climatological Data Summary 2001 with Historical Data. PNNL-13859. Richland, WA: Pacific Northwest National Laboratory. Hanford Site Climatological Data Summary 2001 with Historical Data


  • Camaioni D.M., J.T. Bays, W.J. Shaw, J.C. Linehan, and J.C. Birnbaum. 2001. "Radical and Non-Radical Mechanisms for Alkane Oxidations by Hydrogen Peroxide-Trifluoroacetic Acid." Journal of Organic Chemistry 66, no. 3:789-795. PNNL-SA-33204. doi:10.1021/jo005617d
  • Long J., W.J. Shaw, P. Stayton, and G. Drobny. 2001. "Structure and Dynamics of Hydrated Statherin on Hydroxyapatite As Determined by Solid-State NMR." Biochemistry 40, no. 51:15451-15455. PNWD-SA-5638.


  • Shaw W.J., J.R. Long, A.A. Campbell, P.S. Stayton, P.S. Stayton, and G.P. Drobny. 2000. "A Solid State NMR Study of Dynamics in a Hydrated Salivary Peptide Adsorbed to Hydroxyapatite." Journal of the American Chemical Society 122, no. 29:7118-7119. PNWD-SA-5109.
  • Shaw W.J., J.R. Long, J.L. Dindot, A.A. Campbell, P.S. Stayton, P.S. Stayton, and G.P. Drobny. 2000. "Determination of Statherin N-Terminal Peptide Conformation on Hydroxyapatite Crystals." Journal of the American Chemical Society 122, no. 8:1709-1716. PNWD-SA-5057.