predicting <strong>and</strong> controlling their physical properties <strong>and</strong> reactivity by fine-tuning the electronic interactions in the chemical bonds that will enable their utility for energy applications. Complementary studies will allow supporting soft X-ray theory <strong>and</strong> computation to be developed <strong>and</strong> validated. A further objective is to elucidate interactions of metal-light atom materials at interfaces with metal oxides, other metallight atom materials, polymeric materials, nanoparticles, <strong>and</strong> organic-inorganic composites. All of the studies will use the in-situ <strong>and</strong> spatial resolution provided by the unique APXPS <strong>and</strong> STXM capabilities at the MES Beamline. The ALS <strong>and</strong> MES BL 11.0.2 are supported by the Director, Office of <strong>Science</strong> <strong>and</strong> the Office of Basic Energy <strong>Science</strong>s <strong>and</strong> the Division of Chemical <strong>Science</strong>s, Geosciences, <strong>and</strong> Biosciences Division of the U.S. Dept. of Energy at LBNL under Contract Number DE-AC02-05CH11231, respectively. IV. Selected Recent Beamline Publications 2010-2011 (not funded by <strong>CPIMS</strong>) (Total number of publications in 2010-2011: 42) 1) G. Dupouy, T. Dumas, C. Fillaux, D. Guillaumont, P. Moisy, C. Den Auwer, C. Le Naour, E. Simoni, E.G. Fuster, R. Papalardo, E. Sanchez-Marcos, C. Hennig, A. Scheinost, S.D. Conradson, D.K. Shuh, T. Tyliszczak, <strong>Molecular</strong> Solids of Actinide Hexacyanoferrate: Structure <strong>and</strong> Bonding, Instit. Physics Conf. Series: Mater. Sci. Eng. 9, 012026, 2010. 2) D.E. Bugaris, R. Copping, T. Tyliszczak, D.K. Shuh, J.A. Ibers, La2U2Se9: An Odered Lanthanide/Actinide Chalcogenide with a Novel Structure Type, Inorg Chem., 49, 2568 2010. 3) C. Fillaux, D. Guillaumont, J.-C. Berthet, R. Copping, D.K. Shuh, T. Tyliszczak, C. Den Auwer, Investigating the Electronic Structure <strong>and</strong> Bonding in Uranyl Compounds by Combining NEXAFS <strong>and</strong> Quantum Chemistry, Phys. Chem. Chem. Phys., 12, 14253, 2010. 4) J.A. Bradley, E.R. Batista, K.S. Bol<strong>and</strong>, C.J. Burns, D.L. Clark, S.D. Conradson, S.A. Kozimor, R. L. Martin, G. T. Seidler, D. K. Shuh, T. Tyliszczak, M. P. Wilkerson, L. E. Wolfsberg, P. Yang, NaReO4, an Intensity St<strong>and</strong>ard for O K-edge Covalency Studies Using XAS <strong>and</strong> NRIXS Spectroscopy, J. Amer. Chem. Soc., 132, 13914 2010. 5) C.T. Angell, T.H. Bray, R. Yee, R. Copping, P.-Anders Glans, T. Joshi, A. Klimenko, S. Korbly, W.D. Kulp, E.B. Norman, D.K. Shuh, E. Swanberg, G.A. Warren, C. Wilson, Nuclear Resonance Fluorescence of 237 Np, Phys. Rev. C, 82, 054310, 2010. 6) R.A. Zaveri, C.M. Berkowitz, F.J. Brechtel, M.K. Gilles, J.M. Hubbe, J R. Jayne, L.I. Kleinman, A. Laskin, S. Madronich, T.B. Onasch, M.S. Pekour, S.R. Springston, J.A. Thornton, A.V. Tivanski, D.R. Worsnop, Nighttime chemical evolution of aerosol <strong>and</strong> trace gases in a power plant plume: Implications for secondary organic nitrate <strong>and</strong> organosulfate aerosol formation, NO3 radical chemistry, <strong>and</strong> N2O5 heterogeneous hydrolysis, J. Geo. Res. Atmos, 115 D12304, 2010. DOI:10.1029/2009JD013250 7) G. Caster, S. Kowarik, A.M. Schwartzberg, S.R. Leone, A. Tivanski, M.K. Gilles, Quantifying Reaction Spread <strong>and</strong> X-ray Exposure Sensitivity in Hydrogen Silsequioxane Latent Resist Patterns with X-ray Spectromicroscopy, J. Vac. Sci. Technol. B, 28, 1304, 2010. DOI:10.1116/1.3514124 8) R.C. Moffet, T.R. Henn, A. Laskin, M.K. Gilles, Automated Chemical Analysis of Internally Mixed Aerosol Particles Using X-ray Spectromicroscopy at the Carbon K-edge, Anal. Chem., 82, 7906, 2010. DOI: 10.1021/ac1012909 9) D.A. Knopf, B. Wang, A. Laskin, R.C. Moffet, <strong>and</strong> M.K. Gilles, Heterogeneous Nucleation of Ice on Anthropogenic Organic Particles, Geophys. Res. Lett., 37, L11803, 2010. DOI:10.1029/2010GL043362. 161
10) C. Zhang, M.E. Grass, A.H. McDaniel, S.C. DeCaluwe, F. El Gabali, Z. Liu, K.F. McCarty, R.L. Farrow, M.A. Linne, Z. Hussain, G.S. Jackson, H. Bluhm, B.W. Eichhorn, Measuring Fundamental Properties in Operating Solid Oxide Electrochemical Cells by Using in situ Xray Photoelectron Spectroscopy, Nature Maters., 9, 944, 2010. 11) E.R. Mysak, D.E. Starr, K.R. Wilson, H. Bluhm, A Combined Aerodynamic Lens/Ambient Pressure Photoemission Spectrometer for the On-stream Analysis of Aerosol Surfaces, Rev. Sci. Instrum. 81, 016106, 2010. 12) H. Bluhm, Photoelectron Spectroscopy of Surfaces Under Humid Conditions, J. Electron Spectrosc. Relat. Phenom. 177, 71, 2010. 13) H. Bluhm, X-ray Photoelectron Spectroscopy (XPS) for in situ Characterization of Thin Film Growth, In: “In situ Characterization of Thin Film Growth, G. Koster, G. Rijnders (Eds.), Woodhead Publishing Ltd, Cambridge, UK, 2011, pp. 75-98. 14) D.E. Starr, D. Pan, J.T. Newberg, M. Ammann, E.G. Wang, A. Michaelidis, H. Bluhm, Acetone Adsorption on Ice Investigated by X-ray Spectroscopy <strong>and</strong> Density Functional Theory, Phys. Chem. Chem. Phys., 13, 19988, 2011. 15) J.T. Newberg, D.E. Starr, S. Porsgaard, S. Yamamoto, S. Kaya, E.R. Mysak, T. Kendelewicz, M. Salmeron, G.E. Brown, Jr., A. Nilsson, H. Bluhm, Auto-catalytic Surface Hydroxylation of MgO(100) Terrace Sites Observed Under Ambient Conditions, J. Phys. Chem. C, 115, 12864, 2011. 16) E.R. Mysak, J.D. Smith, J.T. Newberg, P.D. Ashby, K.R. Wilson, H. Bluhm, Competitive Reaction Pathways for Functionalization <strong>and</strong> Volatilization in the Heterogeneous Oxidation of Coronene Thin Films by Hydroxyl Radicals <strong>and</strong> Ozone, Phys. Chem. Chem. Phys. 13, 7554, 2011. 17) K.R. Wilson, H. Bluhm, M. Ahmed, Aerosol Photoemission, In: “Fundamentals <strong>and</strong> Applications in Aerosol Spectroscopy,” R. Signorell, J.P. Reid (Eds.), CRC Press, Boca Raton, 2011, pp. 367-399. 18) R. C. Moffet, A. V. Tivanski, M. K. Gilles, Scanning Transmission X-ray Microscopy: Applications in Atmospheric Aerosol Research, In: “Fundamentals <strong>and</strong> Applications in Aerosol Spectroscopy”, R. Signorell, J.P. Reid (Eds.), CRC Press, Boca Raton, 2011, pps. 420-462. 19) J.T. Newberg, D.E. Starr, S. Porsgaard, S. Yamamoto, S. Kaya, E.R. Mysak, T. Kendelewicz, M. Salmeron, G.E. Brown, Jr., A. Nilsson, H. Bluhm, Formation of Hydroxyl <strong>and</strong> Water Layers on MgO Films Studied with Ambient Pressure XPS, Surf. Sci. 605, 89, 2011. 20) M. J. K. Moore, H. Furutani, G. C. Roberts, R. C. Moffet, M. K. Gilles, B. Palenik, K. A. Prather, Effect of Organic Compounds on Cloud Condensation Nuclei (CCN) Activity of Sea Spray Aerosol Produced by Bubble Bursting, Atmospheric Environment, 45 (39), 7462- 7469, 2011. DOI:10.1016/j.atmosenv.2011.04.034 21) Y. Liu, B. Minofar, Y. Desyaterik, E. Dames, Z. Shu, J. P. Cain, R. J. Hopkins, M. K. Gilles, H. Wang, P. Jungwirth, A. Laskin, Internal Structure, Hygroscopic <strong>and</strong> Reactive Properties of Mixed Sodium Methanesulfonate - Sodium Chloride Particles, Phys. Chem. Chem. Phys., 13, 11846, 2011. DOI:10.1039/C1CP20444K. 162
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Eighth Condensed Phase and Interfac
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Potential energy landscape of the (
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Agenda
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Session III Chair: Jay A. LaVerne,
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Table of Contents
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Transition Metal-Molecular Interact
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Ultrafast Electron Transport across
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CPIMS Principal Investigator Abstra
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VUV LDPI image of a polymer photore
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Publications based on DOE support (
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entirely quenched, presumably due t
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Future Plans In addition to the TiO
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The relative path indexes of the ur
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We have recently carried out molecu
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have been obtained with γ-rays sug
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Two novel plasma devices have been
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(Figure 2) can be adsorbed exclusiv
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3. Future Plans Our planned work de
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Figure 1: Snap shots from molecular
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6. Varilly, P., A. J. Patel and D.
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hypothesis that delocalized charges
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Efforts will be made to observe ele
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Photochemistry and Solvation Dynami
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complementary to work we have carri
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The Co3O4 films for the optical pum
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chamber will allow us to heat the s
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calculations. Additional PMF calcul
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the gas solute first needs to cross
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laser system, which is an infrared
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Publications (10/1/2009-present) fo
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interest are: (i) What is the diffu
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and anilino groups attached to the
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had been formed. This coincides wit
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Figure 1. (A) Simplified bR photocy
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Figure 4. Photocurrent density of b
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single-file diffusion and cannot ca
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PUBLICATIONS SUPPORTED BY USDOE CHE
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arrangement. However, the hydrogen
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(5) “Water Dynamics in Salt Solut
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from high- energy x-ray diffraction
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concentrated aqueous solutions. The
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molecule’s center of mass, or alt
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Moreover, SHG studies by Saykally
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The effective fragment potential (E
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10. D.D. Kemp, J. Rintelman, M.S. G
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temperature dependent, equilibrium
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mimicking real organic photovoltaic
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100 kHz amplifier, SE-FSRS was succ
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photovoltaics will be explored via
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for laser surface reactions to thes
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This is a significant advantage of
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the STM, which might underlie the u
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Future Plans: Figure 3. One and two
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methane molecule and a lattice atom
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eactive than the Ni, experiment sug
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Fig. 1. PE spectra of M3Oy � (M =
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each of the intermediates obtained
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a regime where each solvent molecul
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observables that arise from subtle
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total potentials. One can see from
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Our calculations have shown that ch
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our understanding of structure and
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structure theory that include elect
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9. S. Pandelov, J. C. Werhahn, B. M
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pulse duration is a few times longe
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Figure 1 (Left) The HOMO and LUMO e
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slightly preferable in energy, the
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Participant List Dr. Musahid Ahmed
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Professor Kenneth Eisenthal Columbi
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Dr. Ireneusz Janik Notre Dame Radia
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Professor Eric Potma University of
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Dr. James Wishart Brookhaven Nation