Eighth Condensed Phase and Interfacial Molecular Science (CPIMS)

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U. S. Department of Energy Office of Basic Energy Sciences Eighth Condensed Phase and Interfacial Molecular Science (CPIMS) Research Meeting Sunday, October 21 3:00-6:00 pm **** Registration **** 6:00 pm **** Reception (No host, Pony Express Bar & Grill) **** 7:00 pm **** Dinner (Osgood’s Restaurant) **** Monday, October 22 7:30 am **** Breakfast (Osgood’s Restaurant) **** All Presentations held in Stained Glass Hall 8:30 am Introductory Remarks Gregory J. Fiechtner, Mark R. Pederson, and Eric A. Rohlfing, DOE Basic Energy Sciences Session I Chair: Michael D. Fayer, Stanford University 9:00 am The Ultrafast Infrared Spectroscopy of Protons in Water Andrei Tokmakoff, Massachusetts Institute of Technology 9:30 am Equilibria and Dynamics at Aqueous Interfaces - SHG and SFG Studies Kenneth B. Eisenthal, Columbia University 10:00 am Correlating Electronic and Nuclear Motions during Photoinduced Charge Transfer Processes using Multidimensional Femtosecond Spectroscopies and Ultrafast X-ray Absorption Spectroscopy Munira Khalil, University of Washington 10:30 am **** Break **** Session II Chair: Gregory K. Schenter, Pacific Northwest National Laboratory 11:00 am Understanding Nanoscale Confinement Effects in Solvent-Driven Chemical Reactions Ward H. Thompson, University of Kansas 11:30 am Computational Studies of Aqueous and Ionic Liquids Interfaces Liem X. Dang, Pacific Northwest National Laboratory 12:00 noon Nucleation Chemical Physics Shawn M. Kathmann, Pacific Northwest National Laboratory 12:30 pm **** Lunch (Osgood’s Restaurant) **** 1:30–4:00 pm Free/Discussion Time iv
Session III Chair: Jay A. LaVerne, Notre Dame Radiation Laboratory 4:00 pm Fundamentals of Solvation under Extreme Conditions John L. Fulton, Pacific Northwest National Laboratory 4:30 pm Laboratory Studies of Nuclear Reactor Chemistry: The Equilibrium H + H2O ↔ H2 + OH David M. Bartels, Notre Dame Radiation Laboratory 5:00 pm Reactivity and Dynamics in Ionic Liquids James F. Wishart, Brookhaven National Laboratory 5:30 pm Rapid Capture of Charges in Pulse-Radiolysis Experiments at LEAF Andrew R. Cook, Brookhaven National Laboratory 6:00 pm **** Reception (no host, Pony Express Bar & Grill) **** 6:30 pm **** Dinner (Osgood’s Restaurant) **** Tuesday, October 23 7:30 am **** Breakfast (Osgood’s Restaurant) **** Session IV Chair: Mark S. Gordon, Ames Laboratory 8:30 am Atomistic and Coarse-Grained Modeling of Catalytic Reactions on Surfaces and in Nanoporous Materials James W. Evans, Ames Laboratory 9:00 am Correlations between Core Level Binding Energies and Activity for Catalytic and Electrocatalytic Oxidation Scott L. Anderson, University of Utah 9:30 am Dynamics in the Electronic Continuum John C. Tully, Yale University 10:00 am **** Break **** Session V Chair: E. Charles H. Sykes, Tufts University 10:30 am Surface Chemical Dynamics Michael G. White, Brookhaven National Laboratory 11:00 am Ultrafast Chemical Dynamics on Nanoscale Surfaces Nicholas Camillone III, Brookhaven National Laboratory 11:30 am Molecular Dynamics on the Angstrom Scale Richard Osgood, Columbia University 12:00 noon **** Lunch (Osgood’s Restaurant) **** 1:00–4:00 pm Free/Discussion Time v
Page 1 and 2: Eighth Condensed Phase and Interfac
Page 3 and 4: Potential energy landscape of the (
Page 5: Agenda
Page 9 and 10: Table of Contents
Page 11 and 12: Transition Metal-Molecular Interact
Page 13 and 14: Ultrafast Electron Transport across
Page 15 and 16: CPIMS Principal Investigator Abstra
Page 17 and 18: VUV LDPI image of a polymer photore
Page 19 and 20: Publications based on DOE support (
Page 21 and 22: entirely quenched, presumably due t
Page 23 and 24: Future Plans In addition to the TiO
Page 25 and 26: The relative path indexes of the ur
Page 27 and 28: We have recently carried out molecu
Page 29 and 30: have been obtained with γ-rays sug
Page 31 and 32: Two novel plasma devices have been
Page 33 and 34: (Figure 2) can be adsorbed exclusiv
Page 35 and 36: 3. Future Plans Our planned work de
Page 37 and 38: Figure 1: Snap shots from molecular
Page 39 and 40: 6. Varilly, P., A. J. Patel and D.
Page 41 and 42: hypothesis that delocalized charges
Page 43 and 44: Efforts will be made to observe ele
Page 45 and 46: Photochemistry and Solvation Dynami
Page 47 and 48: complementary to work we have carri
Page 49 and 50: The Co3O4 films for the optical pum
Page 51 and 52: chamber will allow us to heat the s
Page 53 and 54: calculations. Additional PMF calcul
Page 55 and 56: the gas solute first needs to cross
Page 57 and 58:
laser system, which is an infrared
Page 59 and 60:
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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viscosity, η, are inversely relate
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photodissociation of the metal - NO
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from a Ru 2p3/2 orbital to an orbit
Page 131 and 132:
Integrated O 2 PSD (ML) Integrated
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anisotropy in the structure of the
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XPS studies have been performed on
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Publications with BES support since
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MLCT (metal to ligand charge transf
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molecule-metal interface without a
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observe the predicted effects, whic
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(4*) Lymar, S. V.; Schwarz, H. A. J
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(τ .820 ns), but we have not been
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B. Photodissociation spectroscopy o
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oth BLYP and PBE. Our results have
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Publications from BES support (2010
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understanding of factors that contr
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Our talk will discussion our initia
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Figure 1 shows the band structure o
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likely to also occur in low coordin
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These results are promising indicat
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This page is intentionally left bla
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method recently developed by Prende
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and coordination regions. A differe
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two ions I - [3] and IO3 - [7]. One
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"Probing the Hydration Structure of
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world-wide scientific user base sup
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10) C. Zhang, M.E. Grass, A.H. McDa
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produce the nanoparticles needed fo
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step as a symmetry-breaking templat
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work provides what we believe in th
Page 185 and 186:
Selected publications acknowledging
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2. Optical Stark study of PtF (Acce
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Figure 4. The Q(3.5) line of the [1
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In marked contrast to the selective
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y depositing cobalt onto copper sin
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Carlo calculations, we have carried
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approach on a model phenol-amine pr
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We performed pump-probe experiments
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15. “A phenomenological approach
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may be initially produced in a non-
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4. Inelastic scattering of hydrogen
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Using QM/MM free energy methods we
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Page 211 and 212:
gas phase using electrospray ioniza
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Page 215 and 216:
order of Li + > Na + > K + for comp
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2. MM Meyer, XB Wang, CA Reed, LS W
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Technical Approach and Progress to
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Ionic liquid synthesis and characte
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Studies of structure and reaction d
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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
Page 245:
Dr. James Wishart Brookhaven Nation
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Eighth Condensed Phase and Interfacial Molecular Science (CPIMS)

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