Chemical Physics & Analysis
Chemical Physics & Analysis



  • Prodinger S., A. Vjunov, J.Z. Hu, J.L. Fulton, D.M. Camaioni, M.A. Derewinski, and J.A. Lercher. 2018. "Elementary Steps of Faujasite Formation Followed by in situ Spectroscopy." Chemistry of Materials 30, no. 3:888-897. PNNL-SA-130041. doi:10.1021/acs.chemmater.7b04554


  • Galib M., M.D. Baer, L.B. Skinner, C.J. Mundy, T. Huthwelker, G.K. Schenter, and C.J. Benmore, et al. 2017. "Revisiting the hydration structure of aqueous Na+." Journal of Chemical Physics 146, no. 8:084504. PNNL-SA-122600. doi:10.1063/1.4975608
  • Ikuno T., J. Zheng, A. Vjunov, M. Sanchez-Sanchez, M.A. Ortuno, D.R. Pahls, and J.L. Fulton, et al. 2017. "Methane oxidation to methanol catalyzed by Cu-oxo clusters stabilized in NU-1000 metal-organic framework." Journal of the American Chemical Society 139, no. 30:10294-10301. PNNL-SA-122186. doi:10.1021/jacs.7b02936
  • Platero-Prats A.E., A. League, S. Bernales Candia, J. Ye, L.C. Gallington, A. Vjunov, and N. Schweitzer, et al. 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, no. 30:10410-10418. PNNL-SA-127715. doi:10.1021/jacs.7b04997
  • Schenter G.K., and J.L. Fulton. 2017. "Molecular Dynamics Simulations and XAFS (MD-XAFS)." In XAFS Techniques for Catalysts, Nanomaterials, and Surfaces, edited by Y Iwasawa, K Asakura and M Tada. 251-270. Cham:Springer International Publishing. PNNL-SA-112385. doi:10.1007/978-3-319-43866-5_18
  • Vjunov A., M. Wang, N. Govind, T. Huthwelker, H. Shi, D. Mei, and J.L. Fulton, et al. 2017. "Tracking the chemical transformations at the Br�nsted acid site upon water-induced deprotonation in a zeolite pore." Chemistry of Materials 29, no. 21:9030-9042. PNNL-SA-126468. doi:10.1021/acs.chemmater.7b02133


  • Li Z., N. Schweitzer, A. League, S. Bernales Candia, A. Peters, A.G. Getsoian, and T. Wang, et al. 2016. "Sintering-resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework." Journal of the American Chemical Society 138, no. 6:1977-1982. PNNL-SA-115461. doi:10.1021/jacs.5b12515
  • Pham V.T., and J.L. 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, no. 7:1061-1070. PNNL-SA-114758. doi:10.1007/s10953-016-0487-5
  • Skinner L.B., M. Galib, J.L. Fulton, C.J. Mundy, J.B. Parise, V.T. Pham, and G.K. Schenter, et al. 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, no. 13:134504. PNNL-SA-115506. doi:10.1063/1.4944935


  • Bayram E., J.C. Linehan, J.L. Fulton, N. Szymczak, and R.G. 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, no. 6:3876-3886. PNNL-SA-111895. doi:10.1021/acscatal.5b00315
  • Chase Z., S. Kasakov, H. Shi, A. Vjunov, J.L. Fulton, D.M. Camaioni, and M. Balasubramanian, et al. 2015. "State of Supported Nickel Nanoparticles during Catalysis in Aqueous Media." Chemistry - A European Journal 21, no. 46:16541-16546. PNNL-SA-107104. doi:10.1002/chem.201502723
  • Foraita S.D., J.L. Fulton, Z.A. Chase, A. Vjunov, P. Xu, E. Barath, and D.M. Camaioni, et al. 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, no. 6:2423-2434. PNNL-SA-105470. doi:10.1002/chem.201405312
  • Fulton J.L., N. Govind, T. Huthwelker, E.J. Bylaska, A. Vjunov, S. Pin, and T.D. 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 B119, no. 26:8380-8388. PNNL-SA-106742. doi:10.1021/jp511602n
  • Kasakov S., C. Zhao, E. Barath, Z.A. Chase, J.L. Fulton, D.M. Camaioni, and A. Vjunov, et al. 2015. "Glucose- and Cellulose-Derived Ni/C-SO3H Catalysts for Liquid Phase Phenol Hydrodeoxygenation." Chemistry - A European Journal 21, no. 4:1567-1577. PNNL-SA-105178. doi:10.1002/chem.201405242
  • Vjunov A., J.L. Fulton, D.M. Camaioni, J.Z. Hu, S.D. Burton, I. Arslan, and J.A. Lercher. 2015. "The impact of aqueous medium on zeolite framework integrity." Chemistry of Materials 27, no. 9:3533-3545. PNNL-SA-107354. doi:10.1021/acs.chemmater.5b01238
  • Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2015. "Correction to “Quantitatively probing the Al distribution in zeolites”." Journal of the American Chemical Society 137, no. 6:2409. PNNL-SA-107353. doi:10.1021/ja513077w
  • Vjunov A., M.A. Derewinski, J.L. Fulton, D.M. Camaioni, and J.A. 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, no. 32:10374-10382. PNNL-SA-107507. doi:10.1021/jacs.5b06169


  • Baer M.D., J.L. Fulton, M. Balasubramanian, G.K. Schenter, and C.J. Mundy. 2014. "Persistent Ion Pairing in Aqueous Hydrochloric Acid." Journal of Physical Chemistry B 118, no. 26:7211-7220. PNNL-SA-97211. doi:10.1021/jp501091h
  • Bowden M.E., K.J. Alvine, J.L. Fulton, J.P. Lemmon, X. Lu, B.M. Webb-Robertson, and S.M. Heald, et al. 2014. "X-ray Absorption Measurements on Nickel Cathode of Sodium-beta Alumina batteries: Fe-Ni-CI Chemical Associations." Journal of Power Sources 247. PNNL-SA-95939. doi:10.1016/j.jpowsour.2013.08.046
  • Partenheimer W., J.L. Fulton, C.M. Sorensen, V.T. 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. PNNL-SA-96317. doi:10.1016/j.molcata.2014.02.026
  • Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136, no. 23:8296-8306. PNNL-SA-100687. doi:10.1021/ja501361v


  • Bogatko S.A., E.L. Cauet, E.J. Bylaska, G.K. Schenter, J.L. Fulton, and J.H. Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19, no. 9:3047-3060. PNNL-SA-88496. doi:10.1002/chem.201202821
  • Chase Z., J.L. Fulton, D.M. Camaioni, D. Mei, M. Balasubramanian, V.T. Pham, and C. Zhao, et al. 2013. "State of Supported Pd during Catalysis in Water." Journal of Physical Chemistry C117, no. 34:17603-17612. PNNL-SA-93158. doi:10.1021/jp404772p
  • Pham T.V., and J.L. Fulton. 2013. "Ion-pairing in aqueous CaCl2 and RbBr solutions: simultaneous structural refinement of XAFS and XRD data." Journal of Chemical Physics 138, no. 4:Article No. 044201. PNNL-SA-87295. doi:10.1063/1.4775588


  • Fulton J.L., E.J. Bylaska, S.A. Bogatko, M. Balasubramanian, E.L. Cauet, G.K. Schenter, and J.H. 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, no. 18:2588-2593. PNNL-SA-88414. doi:10.1021/jz3008497
  • Fulton J.L., M. Balasubramanian, V.T. Pham, and G.S. Deverman. 2012. "A Variable, Ultra-Short Pathlength Solution Cell for XAFS Transmission Spectroscopy of the Light Elements." Journal of Synchrotron Radiation 19, no. 6:949-953. PNNL-SA-88524. doi:10.1107/S090904951203806X


  • Baer M.D., T.V. Pham, J.L. Fulton, G.K. Schenter, M. Balasubramanian, and C.J. Mundy. 2011. "Is Iodate a Strongly Hydrated Cation?." The Journal of Physical Chemistry Letters 2, no. 20:2650-2654. PNNL-SA-81565. doi:10.1021/jz2011435
  • Bayram E., J.C. Linehan, J.L. Fulton, J.A. Roberts, N. Szymczak, T.D. Smurthwaite, and S. Ozkar, et al. 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, no. 46:18889-18902. PNNL-SA-82012. doi:10.1021/ja2073438
  • Levitskaia T.G., Y. Chen, J.L. Fulton, and S.I. Sinkov. 2011. "Neodymium(III) Complexation by Amino-Carbohydrates via a Ligand-Controlled Hydrolysis Mechanism." Chemical Communications 47, no. 28:8160-8162. PNNL-SA-79040. doi:10.1039/C1CC11871D
  • Su Y., H.M. Brown, G. Li, X.D. Zhou, J.E. Amonette, J.L. Fulton, and D.M. Camaioni, et al. 2011. "Accelerated Cellulose Depolymerization Catalyzed by Paired Metal Chlorides in Ionic Liquid Solvent." Applied Catalysis. A, General 391, no. 1-2:436-442. PNNL-SA-71427. doi:10.1016/j.apcata.2010.09.021


  • Cauet E., S.A. Bogatko, J.H. Weare, J.L. Fulton, G.K. Schenter, and E.J. 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, no. 19:Article 194502. PNNL-SA-67713. doi:16248, 16249, 56674
  • Fulton J.L., 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, no. 36:12597-12604. PNNL-SA-70962. doi:10.1021/ja1014458
  • Fulton J.L., G.K. Schenter, M. Baer, C.J. Mundy, L.X. 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, no. 40:12926-12937. PNNL-SA-73633. doi:10.1021/jp106378p
  • Li G., D.M. Camaioni, J.E. Amonette, Z.C. Zhang, T.J. Johnson, and J.L. 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, no. 39:12614-12622. PNNL-SA-67408. doi:10.1021/jp106762b


  • Fulton J.L., S.M. Kathmann, G.K. 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, no. 50:13976-13984. PNNL-SA-67299.
  • Rousseau R.J., G.K. Schenter, J.L. Fulton, J.C. Linehan, M.H. 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, no. 30:10516-10524. PNNL-SA-64880.


  • 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


  • Fulton J.L., J.C. Linehan, T. Autrey, M. Balasubramanian, Y. Chen, and N.K. 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, no. 39:11936-11949. PNNL-SA-55184.


  • Dang L.X., G.K. Schenter, V.A. Glezakou, and J.L. Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+, and Cl- ions in solution." Journal of Physical Chemistry B 110, no. 47:23644-23654. PNNL-SA-51118.
  • Fulton J.L., D.W. Matson, K.H. Pecher, J.E. Amonette, and J.C. Linehan. 2006. "Metal-based Nanoparticle Synthesis from the Rapid Expansion of Carbon Dioxide Solutions." Journal of Nanoscience and Nanotechnology 6, no. 2:562-567. PNNL-SA-41170.
  • Fulton J.L., Y. Chen, S.M. Heald, and M. Balasubramanian. 2006. "Hydration and contact ion pairing of Ca2+ with Cl- in supercritical aqueous solution." Journal of Chemical Physics 125, no. 9:094507-1 - 094507-10. PNNL-SA-50016. doi:10.1063/1.2346548
  • Glezakou V.A., Y. Chen, J.L. Fulton, G.K. Schenter, and L.X. Dang. 2006. "Electronic Structure, Statistical Mechanical Simulations, and EXAFS Spectroscopy of Aqueous Potassium." Theoretical Chemistry Accounts 115, no. 2-3:86-99. PNNL-SA-45815. doi:10.1007/s00214-005-0054-4


  • Chen Y., J.L. 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, no. 9:993-1007. PNNL-SA-42176. doi:10.1007/s10953-005-6986-4
  • Chen Y., J.L. 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, no. 40:14085-14093. PNNL-SA-45216. doi:10.1021/ja053421v
  • Chen Y., J.L. Fulton, J.C. 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, no. 10:3254-3255. PNNL-SA-43132. doi:10.1021/ja0437050
  • Linehan J.C., T. Autrey, J.L. 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, 230, U1651. Washington Dc:American Chemical Society. PNNL-SA-45455.
  • 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.


  • Fulton J.L., Y. Chen, S.M. 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, no. 12:5228-5231. PNNL-SA-41977.


  • Dang L.X., G.K. Schenter, and J.L. Fulton. 2003. "EXAFS spectra of the dilute solutions of Ca2+ and Sr2+ in water and methanol." Journal of Physical Chemistry B 107, no. 50:14119-14123. PNNL-SA-39631.
  • Fulton J.L., G.S. Deverman, C.R. Yonker, J.W. Grate, J. Deyoung, and J.B. Mcclain. 2003. "Thin Fluoropolymer Films and Nanoparticle Coatings from the Rapid Expansion of Supercritical Carbon Dioxide Solutions with Electrostatic Collection." Polymer 44, no. 13:3627 -3632. PNNL-SA-36461.
  • Fulton J.L., S.M. Heald, Y. Badyal, and J.M. 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, no. 23:4688-4696. PNNL-SA-37527.
  • Yonker C.R., J.L. Fulton, M.R. Phelps, and L.E. Bowman. 2003. "Membrane Separations Using Reverse Micelles in Nearcritical and Supercritical Fluid Solvents." Journal of Supercritical Fluids 25, no. 3:225-231. PNNL-SA-36092.


  • Fulton J.L., J.G. Darab, and M.M. Hoffman. 2001. "X-ray Absorption Spectroscopy and Imaging of Heterogeneous Hydrothermal Mixtures Using a Diamond Microreactor Cell." Review of Scientific Instruments 72, no. 4:2117-2122. PNNL-SA-32923.
  • Fulton J.L., J.G. Darab, and M.M. 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. PNNL-SA-32923.
  • Fulton J.L., M.M. Hoffman, J.G. Darab, B.J. Palmer, and E.A. Stern. 2001. "Ion Hydration and Ion-Pair Formation in Water." In Advanced Photon Source Forefront 1, ANL/APS/TB-42. 83-85. Argonne, Illinois:Argonne National Laboratory. PNNL-SA-35115.
  • Hoffmann M.M., J.G. Darab, and J.L. 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. PNNL-SA-34192.
  • Koga T., S. Zhou, B. Chu, J.L. 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, no. 6:2679-2685. PNNL-SA-33787.


  • Fulton J.L., M.M. 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, no. 3:1552-1556. PNNL-SA-32251.
  • Fulton J.L., M.M. Hoffmann, and J.G. 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, no. 3-4:300-308. PNNL-SA-33408.
  • Fulton J.L., M.M. Hoffmann, J.G. Darab, B.J. Palmer, and E.A. 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 A104, no. 49:11651-11663. PNNL-SA-33219.
  • Hoffman M.M., and J.L. Fulton. 2000. "Corrosion of Nickel Metal by a Hydrothermal Sodium Tungstate Solution Observed by in situ IR Spectroscopy." Corrosion 56. PNNL-SA-32399.
  • Hoffmann M.M., J.G. Darab, S.M. Heald, C.R. Yonker, and J.L. Fulton. 2000. "New Experimental Developments for In Situ XAFS Studies of Chemical Reactions under Hydrothermal Conditions." Chemical Geology 167, no. 1-2:89-103. PNNL-SA-30721.
  • Hoffmann M.M., J.S. Young, and J.L. Fulton. 2000. "Unusual Dysprosium Ceramic nano-fiber Growth in a Supercritical Aqueous Solution." Journal of Materials Science 35(16), no. Aug 2000:4177-4183. PNNL-SA-31246.


  • Gerber M.A., J.G. Frye, L.E. Bowman, J.L. Fulton, L.J. Silva, and C.M. Wai. 1999. Regeneration of Hydrotreating and FCC Catalysts. PNNL-13025. Richland, WA: Pacific Northwest National Laboratory.
  • Hoffman M.M., J.G. Darab, J.L. Fulton, and E.A. Stern. 1999. "Studying in situ Hydrothermal Reactions with X-ray Absorption Spectroscopy." Mineralogical Magazine 62A. PNNL-SA-32314.
  • Hoffmann M.M., J.G. Darab, B.J. Palmer, and J.L. 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, no. 42:8471-8482. PNNL-SA-30916.
  • Yonker C.R., J.C. Linehan, and J.L. Fulton. 1999. "The Use of High-Pressure NMR for the Determination of Phase-Behavior for Select Binary Solvent Systems." Journal of Supercritical Fluids 14, no. 1:9-16. PNNL-SA-29759.
  • Yonker C.R., J.C. Linehan, and J.L. Fulton. 1999. "UV, EPR, X-ray and Related Spectroscopie Techniques." In Chemical Synthesis Using Supercritical fluids, edited by Philip G. Jessop and Walter Leitner. 195-212. Weinheim:Wiley-VCH. PNNL-SA-30228.