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Fundamental and Computational Sciences Directorate

Staff information

John Fulton

Chemical Physics & Analysis
Pacific Northwest National Laboratory
PO Box 999
MSIN: K2-57
Richland, WA 99352

PNNL Publications


  • Schenter GK, and JL Fulton. 2017. "Molecular Dynamics Simulations and XAFS (MD-XAFS)." Chapter 18 in XAFS Techniques for Catalysts, Nanomaterials, and Surfaces, ed. Y Iwasawa, K Asakura and M Tada, pp. 251-270.  Springer International Publishing, Cham, Switzerland.  doi:10.1007/978-3-319-43866-5_18
  • Galib M, MD Baer, LB Skinner, CJ Mundy, T Huthwelker, GK Schenter, CJ Benmore, N Govind, and JL Fulton. 2017. "Revisiting the hydration structure of aqueous Na+." Journal of Chemical Physics 146(8):084504.  doi:10.1063/1.4975608
  • Ikuno T, J Zheng, A Vjunov, M Sanchez-Sanchez, MA Ortuno, DR Pahls, JL Fulton, DM Camaioni, Z Li, D Ray, BL Mehdi, ND Browning, O Farha, J Hupp, CJ Cramer, L Gagliardi, and JA Lercher. 2017. "Methane oxidation to methanol catalyzed by Cu-oxo clusters stabilized in NU-1000 metal-organic framework." Journal of the American Chemical Society 139(30):10294-10301.  doi:10.1021/jacs.7b02936
  • Platero-Prats AE, A League, SV Bernales Candia, J Ye, LC Gallington, A Vjunov, N Schweitzer, Z Li, J Zheng, BL Mehdi, AJ Stevens, A Dohnalkova, M Balasubramanian, O Farha, J Hupp, ND Browning, JL Fulton, DM Camaioni, JA Lercher, DG Truhlar, L Gagliardi, C Cramer, and KW Chapman. 2017. "Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires." Journal of the American Chemical Society 139(30):10410-10418.  doi:10.1021/jacs.7b04997
  • Vjunov A, M Wang, N Govind, T Huthwelker, H Shi, D Mei, JL Fulton, and JA Lercher. 2017. "Tracking the chemical transformations at the Brønsted acid site upon water-induced deprotonation in a zeolite pore." Chemistry of Materials 29(21):9030-9042.  doi:10.1021/acs.chemmater.7b02133


  • Li Z, N Schweitzer, A League, SV Bernales Candia, A Peters, AG Getsoian, T Wang, JT Miller, A Vjunov, JL Fulton, JA Lercher, CJ Cramer, L Gagliardi, J Hupp, and O Farha. 2016. "Sintering-resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework." Journal of the American Chemical Society 138(6):1977-1982.  doi:10.1021/jacs.5b12515
  • Pham VT, and JL Fulton. 2016. "High-resolution measurement of contact ion-pair structures in aqueous RbCl solutions from the simultaneous corefinement of their Rb and Cl K-edge XAFS and XRD spectra." Journal of Solution Chemistry 45(7):1061-1070.  doi:10.1007/s10953-016-0487-5
  • Skinner LB, M Galib, JL Fulton, CJ Mundy, JB Parise, VT Pham, GK Schenter, and CJ Benmore. 2016. "The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation ." Journal of Chemical Physics 144(13):134504.  doi:10.1063/1.4944935


  • Fulton JL, N Govind, T Huthwelker, EJ Bylaska, A Vjunov, S Pin, and TD Smurthwaite. 2015. "Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-Ray Absorption Near-Edge Spectra of a-Alumina, Sodium Aluminate, Aqueous Al3+·(H2O)6, and Aqueous Al(OH)4-." Journal of Physical Chemistry B 119(26):8380-8388.  doi:10.1021/jp511602n
  • Bayram E, JC Linehan, JL Fulton, N Szymczak, and RG Finke. 2015. "Determination of the Dominant Catalyst Derived from the Classic [RhCp*Cl2]2 Precatalyst System: Is it Single-Metal Rh1Cp*-Based, Subnanometer Rh4 Cluster-Based, or Rh(0)n Nanoparticle-Based Cyclohexene Hydrogenation Catalysis at Room Temperature and Mild Pressures?" ACS Catalysis 5(6):3876-3886.  doi:10.1021/acscatal.5b00315
  • Chase Z, S Kasakov, H Shi, A Vjunov, JL Fulton, DM Camaioni, M Balasubramanian, C Zhao, Y Wang, and JA Lercher. 2015. "State of Supported Nickel Nanoparticles during Catalysis in Aqueous Media." Chemistry - A European Journal 21(46):16541-16546.  doi:10.1002/chem.201502723
  • Foraita SD, JL Fulton, ZA Chase, A Vjunov, P Xu, E Barath, DM Camaioni, C Zhao, and JA Lercher. 2015. "Impact of the oxygen defects and the hydrogen concentration on the surface of tetragonal and monoclinic ZrO2 on the reduction rates of stearic acid on Ni/ZrO2." Chemistry - A European Journal 21(6):2423-2434.  doi:10.1002/chem.201405312
  • Kasakov S, C Zhao, E Barath, ZA Chase, JL Fulton, DM Camaioni, A Vjunov, H Shi, and JA Lercher. 2015. "Glucose- and Cellulose-Derived Ni/C-SO3H Catalysts for Liquid Phase Phenol Hydrodeoxygenation." Chemistry - A European Journal 21(4):1567-1577.  doi:10.1002/chem.201405242
  • Vjunov A, JL Fulton, DM Camaioni, JZ Hu, SD Burton, I Arslan, and JA Lercher. 2015. "The impact of aqueous medium on zeolite framework integrity." Chemistry of Materials 27(9):3533-3545.  doi:10.1021/acs.chemmater.5b01238
  • Vjunov A, JL Fulton, T Huthwelker, S Pin, D Mei, GK Schenter, N Govind, DM Camaioni, JZ Hu, and JA Lercher. 2015. "Correction to “Quantitatively probing the Al distribution in zeolites”." Journal of the American Chemical Society 137(6):2409.  doi:10.1021/ja513077w
  • Vjunov A, MA Derewinski, JL Fulton, DM Camaioni, and JA Lercher. 2015. "Impact of zeolite aging in hot liquid water on activity for acid-catalyzed dehydration of alcohols." Journal of the American Chemical Society 137(32):10374-10382.  doi:10.1021/jacs.5b06169


  • Baer MD, JL Fulton, M Balasubramanian, GK Schenter, and CJ Mundy. 2014. "Persistent Ion Pairing in Aqueous Hydrochloric Acid." Journal of Physical Chemistry B 118(26):7211-7220.  doi:10.1021/jp501091h
  • Bowden ME, KJ Alvine, JL Fulton, JP Lemmon, X Lu, BJM Webb-Robertson, SM Heald, M Balasubramanian, DR Mortensen, GT Seidler, and NJ Hess. 2014. "X-ray Absorption Measurements on Nickel Cathode of Sodium-beta Alumina batteries: Fe-Ni-CI Chemical Associations." Journal of Power Sources 247:517-526.  doi:10.1016/j.jpowsour.2013.08.046
  • Partenheimer W, JL Fulton, CM Sorensen, VT Pham, and Y Chen. 2014. "The Aerobic Oxidation of Bromide to Dibromine Catalyzed by Homogeneous Oxidation Catalysts and Initiated by Nitrate in Acetic Acid." Journal of Molecular Catalysis. A, Chemical. 387:130-137.  doi:10.1016/j.molcata.2014.02.026
  • Vjunov A, JL Fulton, T Huthwelker, S Pin, D Mei, GK Schenter, N Govind, DM Camaioni, JZ Hu, and JA Lercher. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136(23):8296-8306.  doi:10.1021/ja501361v


  • Bogatko SA, EL Cauet, EJ Bylaska, GK Schenter, JL Fulton, and JH Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19(9):3047-3060.  doi:10.1002/chem.201202821
  • Chase Z, JL Fulton, DM Camaioni, D Mei, M Balasubramanian, VT Pham, C Zhao, RS Weber, Y Wang, and JA Lercher. 2013. "State of Supported Pd during Catalysis in Water." Journal of Physical Chemistry C 117(34):17603-17612.  doi:10.1021/jp404772p
  • Pham TV, and JL Fulton. 2013. "Ion-pairing in aqueous CaCl2 and RbBr solutions: simultaneous structural refinement of XAFS and XRD data." Journal of Chemical Physics 138(4):Article No. 044201.  doi:10.1063/1.4775588


  • Fulton JL, M Balasubramanian, VT Pham, and GS Deverman. 2012. "A Variable, Ultra-Short Pathlength Solution Cell for XAFS Transmission Spectroscopy of the Light Elements." Journal of Synchrotron Radiation 19(6):949-953.  doi:10.1107/S090904951203806X
  • Fulton JL, EJ Bylaska, SA Bogatko, M Balasubramanian, EL Cauet, GK Schenter, and JH Weare. 2012. "Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions." The Journal of Physical Chemistry Letters 3(18):2588-2593.  doi:10.1021/jz3008497


  • Baer MD, TV Pham, JL Fulton, GK Schenter, M Balasubramanian, and CJ Mundy. 2011. "Is Iodate a Strongly Hydrated Cation?" The Journal of Physical Chemistry Letters 2(20):2650-2654.  doi:10.1021/jz2011435
  • Bayram E, JC Linehan, JL Fulton, JA Roberts, N Szymczak, TD Smurthwaite, S Ozkar, M Balasubramanian, and RG Finke. 2011. "Is It Homogeneous or Heterogeneous Catalysis Derived from [RhCp*Cl2]2? In Operando-XAFS, Kinetic and Crucial Kinetic Poisoning Evidence for Subnanometer Rh4 Cluster-Based Benzene Hydrogenation Catalysis." Journal of the American Chemical Society 133(46):18889-18902.  doi:10.1021/ja2073438
  • Levitskaia TG, Y Chen, JL Fulton, and SI Sinkov. 2011. "Neodymium(III) Complexation by Amino-Carbohydrates via a Ligand-Controlled Hydrolysis Mechanism." Chemical Communications 47(28):8160-8162.  doi:10.1039/C1CC11871D
  • Su Y, HM Brown, G Li, XD Zhou, JE Amonette, JL Fulton, DM Camaioni, and ZC Zhang. 2011. "Accelerated Cellulose Depolymerization Catalyzed by Paired Metal Chlorides in Ionic Liquid Solvent." Applied Catalysis. A, General 391(1-2):436-442.  doi:10.1016/j.apcata.2010.09.021


  • Fulton JL, and M Balasubramanian. 2010. "Structure of Hydronium (H3O+)/Chloride (Cl-) Contact Ion Pairs in Aqueous Hydrochloric Acid Solution: A Zundel-like Local Configuration." Journal of the American Chemical Society 132(36):12597-12604.  doi:10.1021/ja1014458
  • Cauet E, SA Bogatko, JH Weare, JL Fulton, GK Schenter, and EJ Bylaska. 2010. "Structure and Dynamics of the Hydration Shells of the Zn2+ Ion from ab initio Molecular Dynamics and Combined ab initio and Classical Molecular Dynamics Simulations." Journal of Chemical Physics 132(19):Article 194502.  doi:16248, 16249, 56674
  • Fulton JL, GK Schenter, M Baer, CJ Mundy, LX Dang, and M Balasubramanian. 2010. "Probing the hydration structure of polarizable halides: a multi-edge XAFS and molecular dynamics study of the iodide anion." Journal of Physical Chemistry B 114(40):12926-12937.  doi:10.1021/jp106378p
  • Li G, DM Camaioni, JE Amonette, ZC Zhang, TJ Johnson, and JL Fulton. 2010. "[CuCln](2-n) Ion-Pair Species in 1-Ethyl-3-Methylimidazolium Chloride Ionic Liquid-Water Mixtures: Ultraviolet-Visible, X-ray Absorbtion Fine Structure, and Density Functional Theory Characterization ." Journal of Physical Chemistry B 114(39):12614-12622.  doi:10.1021/jp106762b


  • Fulton JL, SM Kathmann, GK Schenter, and M Balasubramanian. 2009. "Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-edge XAFS Multiple Scattering and Molecular Dynamics Simulations." Journal of Physical Chemistry A 113(50):13976-13984. 
  • Rousseau RJ, GK Schenter, JL Fulton, JC Linehan, MH Engelhard, and T Autrey. 2009. "Defining Active Catalyst Structure and Reaction Pathways from ab Initio Molecular Dynamics and Operando XAFS: Dehydrogenation of Dimethylaminoborane by Rhodium Clusters ." Journal of the American Chemical Society 131(30):10516-10524. 


  • Shaw WJ, Y Chen, JL Fulton, JC Linehan, A Gutowska, and TE Bitterwolf. 2008. "Structural Evolution of a Recoverable Rhodium Hydrogenation Catalyst." Journal of Organometallic Chemistry 693(12):2111-2118.  doi:10.1016/j.jorganchem.2008.03.011


  • Fulton JL, JC Linehan, T Autrey, M Balasubramanian, Y Chen, and NK Szymczak. 2007. "When is a Nanoparticle a Cluster? An Operando EXAFS Study of Amine Borane Dehydrocoupling by Rh4-6 Clusters." Journal of the American Chemical Society 129(39):11936-11949. 


  • Dang LX, GK Schenter, VA Glezakou, and JL Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+, and Cl- ions in solution." Journal of Physical Chemistry B 110(47):23644-23654. 
  • Fulton JL, Y Chen, SM Heald, and M Balasubramanian. 2006. "Hydration and contact ion pairing of Ca2+ with Cl- in supercritical aqueous solution." Journal of Chemical Physics 125(9):094507-1 - 094507-10.  doi:10.1063/1.2346548
  • Fulton JL, DW Matson, KH Pecher, JE Amonette, and JC Linehan. 2006. "Metal-based Nanoparticle Synthesis from the Rapid Expansion of Carbon Dioxide Solutions." Journal of Nanoscience and Nanotechnology 6(2):562-567. 
  • Glezakou VA, Y Chen, JL Fulton, GK Schenter, and LX Dang. 2006. "Electronic Structure, Statistical Mechanical Simulations, and EXAFS Spectroscopy of Aqueous Potassium." Theoretical Chemistry Accounts 115(2-3):86-99.  doi:10.1007/s00214-005-0054-4


  • Linehan JC, T Autrey, JL Fulton, Y Chen, and M Balasubramanian. 2005. "Catalysis for Hydrogen Storage." In Abstracts of Papers of the American Chemical Society: 230th National Meeting of the American Chemical Society, vol. 230, no. 53-FUEL, p. U1651.  American Chemical Society, Washington DC. 
  • Chen Y, JL Fulton, and W Partenheimer. 2005. "A XANES and EXAFS Study of Hydration and Ion Pairing in Ambient Aqueous MnBr2 Solutions." Journal of Solution Chemistry 34(9):993-1007.  doi:10.1007/s10953-005-6986-4
  • Chen Y, JL Fulton, and W Partenheimer. 2005. "The structure of the homogeneous oxidation catalyst, Mn(II)-Br(-I)x, in supercritical water: An x-ray absorption fine structure study." Journal of the American Chemical Society 127(40):14085-14093.  doi:10.1021/ja053421v
  • Chen Y, JL Fulton, JC Linehan, and T Autrey. 2005. "In-situ XAFS and NMR Study of Rhodium Catalyzed Dehydrogenation of Dimethylamine Borane. ." Journal of the American Chemical Society 127(10):3254-3255.  doi:10.1021/ja0437050
  • 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. 


  • Fulton JL, Y Chen, SM Heald, and M Balasubramanian. 2004. "High-pressure, High-temperature X-ray Absorption Fine Structure Transmission Cell for the Study of Aqueous Ions with Low Absorption-edge Energies." Review of Scientific Instruments 75(12):5228-5231. 


  • Dang LX, GK Schenter, and JL Fulton. 2003. "EXAFS spectra of the dilute solutions of Ca2+ and Sr2+ in water and methanol ." Journal of Physical Chemistry B 107(50):14119-14123. 
  • Fulton JL, GS Deverman, CR Yonker, JW Grate, J Deyoung, and JB Mcclain. 2003. "Thin Fluoropolymer Films and Nanoparticle Coatings from the Rapid Expansion of Supercritical Carbon Dioxide Solutions with Electrostatic Collection." Polymer 44(13):3627 -3632. 
  • Fulton JL, SM Heald, Y Badyal, and JM Simonson. 2003. "Understanding the effects of concentration on the solvation structure of Ca2+ in aqueous solution I: the perspective on local structure from EXAFS and XANES." Journal of Physical Chemistry A 107(23):4688-4696. 
  • Yonker CR, JL Fulton, MR Phelps, and LE Bowman. 2003. "Membrane Separations Using Reverse Micelles in Nearcritical and Supercritical Fluid Solvents." Journal of Supercritical Fluids 25(3):225-231. 


  • Fulton JL, JG Darab, and MM Hoffman. 2001. "X-ray Absorption Spectroscopy and Imaging of Heterogeneous Hydrothermal Mixtures Using a Diamond Microreactor Cell." Review of Scientific Instruments 72(4):2117-2122. 
  • Fulton JL, JG Darab, and MM Hoffman. 2001. "X-ray Imaging and X-ray Absorption Spectroscopy of a Heterogeneous Hydrothermal Solution using a Diamond Micro-Reactor Cell." Review of Scientific Instruments 72:2117-2122. 
  • Fulton JL, MM Hoffman, JG Darab, BJ Palmer, and EA Stern. 2001. "Ion Hydration and Ion-Pair Formation in Water." In Advanced Photon Source Forefront 1, ANL/APS/TB-42, pp. 83-85.  Argonne National Laboratory, Argonne, IL. 
  • Hoffmann MM, JG Darab, and JL Fulton. 2001. "An Infrared and X-ray Absorption Study of the Equilibria and Structures of Chromate, Bichromate and Dichromate in Ambient Aqueous Solutions." Journal of Physical Chemistry A 105:1772-1782. 
  • Koga T, S Zhou, B Chu, JL Fulton, S Yang, C Ober, and B Erman. 2001. "High-Pressure Cell for Simultaneous Small-Angle X-ray Scattering and Laser Light Scattering Measurements." Review of Scientific Instruments 72(6):2679-2685. 


  • Fulton JL, MM Hoffman, and S Addleman. 2000. " Short-Pathlength, High-Pressure Flow Cell for Static and Time-Resolved Infrared Spectroscopy , suitable for Supercritical Fluid Solutions Inlcuding Hydrothermal Systems." Review of Scientific Instruments 71(3):1552-1556. 
  • Fulton JL, MM Hoffmann, and JG Darab. 2000. "An X-ray Absorption Fine Structure Study of Copper(I) Chloride Coordination Structure in Water up to 325 degrees C." Chemical Physics Letters 330(3-4):300-308. 
  • Fulton JL, MM Hoffmann, JG Darab, BJ Palmer, and EA Stern. 2000. "Copper(I) and Copper(II) Coordination Structure under Hydrothermal Conditions at 325 degrees C: An X-ray Absorption Fine Structure and Molecular Dynamics Study." Journal of Physical Chemistry A 104(49):11651-11663. 
  • Hoffman MM, and JL Fulton. 2000. "Corrosion of Nickel Metal by a Hydrothermal Sodium Tungstate Solution Observed by in situ IR Spectroscopy." Corrosion 56:501-504. 
  • Hoffmann MM, JG Darab, SM Heald, CR Yonker, and JL Fulton. 2000. "New Experimental Developments for In Situ XAFS Studies of Chemical Reactions under Hydrothermal Conditions." Chemical Geology 167(1-2):89-103. 
  • Hoffmann MM, JS Young, and JL Fulton. 2000. "Unusual Dysprosium Ceramic nano-fiber Growth in a Supercritical Aqueous Solution." Journal of Materials Science 35(16)(Aug 2000):4177-4183. 


  • Gerber MA, JG Frye, LE Bowman, JL Fulton, LJ Silva, and CM Wai. 1999. Regeneration of Hydrotreating and FCC CatalystsPNNL-13025, Pacific Northwest National Laboratory, Richland, WA. 
  • Hoffman MM, JG Darab, JL Fulton, and EA Stern. 1999. "Studying in situ Hydrothermal Reactions with X-ray Absorption Spectroscopy." Mineralogical Magazine 62A:636-637. 
  • Hoffmann MM, JG Darab, BJ Palmer, and JL Fulton. 1999. "A Transition in the Ni2+ Complex Structure from Six-to Four- Coordinate upon Formation of Ion Pair Species in Supercritical Water: An X-ray Absorption Fine Structure, Near-infrared, and Molecular Dynamics Study." Journal of Physical Chemistry A 103(42):8471-8482. 
  • Yonker CR, JC Linehan, and JL Fulton. 1999. "The Use of High-Pressure NMR for the Determination of Phase-Behavior for Select Binary Solvent Systems." Journal of Supercritical Fluids 14(1):9-16. 
  • Yonker CR, JC Linehan, and JL Fulton. 1999. "UV, EPR, X-ray and Related Spectroscopie Techniques." Chapter 3.3 in Chemical Synthesis Using Supercritical fluids, ed. Philip G. Jessop and Walter Leitner, pp. 195-212.  Wiley-VCH, Weinheim, Germany. 

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