Eighth Condensed Phase and Interfacial Molecular Science (CPIMS)

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Probing Catalytic Activity in Defect Sites in Transition Metal Oxides and Sulfides using Cluster Models: A Combined Experimental and Theoretical Approach Caroline Chick Jarrold and Krishnan Raghavachari (Indiana University) ....................... 95 Critical Evaluation of Theoretical Models for Aqueous Chemistry and CO2 Activation in the Temperature-Controlled Cluster Regime Kenneth D. Jordan (University of Pittsburgh) and Mark A. Johnson (Yale University) .................................................................................. 99 Nucleation Chemical Physics Shawn M. Kathmann (Pacific Northwest National Laboratory) ..................................... 103 Structure and Reactivity of Ices, Oxides, and Amorphous Materials Bruce D. Kay, R. Scott Smith, and Zdenek Dohnálek (Pacific Northwest National Laboratory) ........................................................................ 107 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) ..................................................................... 111 Non-Thermal Reactions at Surfaces and Interfaces Greg A. Kimmel and Nikolay G. Petrik (Pacific Northwest National Laboratory) ........................................................................ 115 Radiation Chemistry Underpinning Nuclear Power Generation Jay A. LaVerne, David M. Bartels, Daniel M. Chipman, and Sylwia Ptasinska (Notre Dame Radiation Laboratory) ............................................................................... 119 Single-Molecule Interfacial Electron Transfer H. Peter Lu (Bowling Green State University) ............................................................... 123 Solution Reactivity and Mechanisms through Pulse Radiolysis Sergei V. Lymar (Brookhaven National Laboratory) ..................................................... 127 Spectroscopy of Organometallic Radicals Michael D. Morse (University of Utah) .......................................................................... 131 Ab Initio Approach to Interfacial Processes in Hydrogen Bonded Fluids Christopher J. Mundy (Pacific Northwest National Laboratory) .................................... 135 Dynamic Studies of Photo- and Electron-Induced Reactions on Nanostructured Surfaces Richard Osgood (Columbia University) ......................................................................... 139 Studies of Surface Adsorbate Electronic Structure and Femtochemistry at the Fundamental Length and Time Scales Hrvoje Petek (University of Pittsburgh) ......................................................................... 143 ix
Ultrafast Electron Transport across Nanogaps in Nanowire Circuits Eric O. Potma (University of California, Irvine) ............................................................ 147 Soft X-ray Spectroscopy of Liquids and Solutions (Project I), and Characterization of Liquid Electrolyte Interfaces (Project II) Richard J. Saykally (Lawrence Berkeley National Laboratory) ..................................... 151 Development of Statistical Mechanical Techniques for Complex Condensed-Phase Systems Gregory K. Schenter (Pacific Northwest National Laboratory) ...................................... 155 Molecular Environmental Sciences Beamline David K. Shuh, Hendrik Bluhm, and Mary K. Gilles (Lawrence Berkeley National Laboratory) ..................................................................... 159 Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior in Complex Interfacial Systems Steven J. Sibener (University of Chicago) ...................................................................... 163 Water Dynamics in Heterogeneous and Confined Environments: Salt Solutions, Reverse Micelles and Lipid Multi-Bilayers James L. Skinner (University of Wisconsin) .................................................................. 167 Generation, Detection and Characterization of Gas-Phase Transition Metal Containing Molecules Timothy C. Steimle (Arizona State University) .............................................................. 171 A Single-Molecule Approach for Understanding and Utilizing Surface and Subsurface Adsorption to Control Chemical Reactivity and Selectivity E. Charles H. Sykes (Tufts University) ........................................................................... 175 Understanding Nanoscale Confinement Effects in Solvent-Driven Chemical Reactions Ward H. Thompson (University of Kansas) ................................................................... 179 Structural Dynamics in Complex Liquids Studied with Multidimensional Vibrational Spectroscopy Andrei Tokmakoff (Massachusetts Institute of Technology) ......................................... 183 The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces John C. Tully (Yale University) ...................................................................................... 187 Ab-Initio Description of Chemical Transformations in Condensed Phase Marat Valiev (Pacific Northwest National Laboratory).................................................. 191 Probing the Actinide-Ligand Binding and the Electronic Structure of Gaseous Actinide Molecules and Clusters Using Anion Photoelectron Spectroscopy Lai-Sheng Wang (Brown University) ............................................................................. 195 x
Page 1 and 2: Eighth Condensed Phase and Interfac
Page 3 and 4: Potential energy landscape of the (
Page 5 and 6: Agenda
Page 7 and 8: Session III Chair: Jay A. LaVerne,
Page 9 and 10: Table of Contents
Page 11: Transition Metal-Molecular Interact
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
Page 61 and 62: interest are: (i) What is the diffu
Page 63 and 64:
and anilino groups attached to the
Page 65 and 66:
had been formed. This coincides wit
Page 67 and 68:
Figure 1. (A) Simplified bR photocy
Page 69 and 70:
Figure 4. Photocurrent density of b
Page 71 and 72:
single-file diffusion and cannot ca
Page 73 and 74:
PUBLICATIONS SUPPORTED BY USDOE CHE
Page 75 and 76:
arrangement. However, the hydrogen
Page 77 and 78:
(5) “Water Dynamics in Salt Solut
Page 79 and 80:
from high- energy x-ray diffraction
Page 81 and 82:
concentrated aqueous solutions. The
Page 83 and 84:
molecule’s center of mass, or alt
Page 85 and 86:
Moreover, SHG studies by Saykally
Page 87 and 88:
The effective fragment potential (E
Page 89 and 90:
10. D.D. Kemp, J. Rintelman, M.S. G
Page 91 and 92:
temperature dependent, equilibrium
Page 93 and 94:
mimicking real organic photovoltaic
Page 95 and 96:
100 kHz amplifier, SE-FSRS was succ
Page 97 and 98:
photovoltaics will be explored via
Page 99 and 100:
for laser surface reactions to thes
Page 101 and 102:
This is a significant advantage of
Page 103 and 104:
the STM, which might underlie the u
Page 105 and 106:
Future Plans: Figure 3. One and two
Page 107 and 108:
methane molecule and a lattice atom
Page 109 and 110:
eactive than the Ni, experiment sug
Page 111 and 112:
Fig. 1. PE spectra of M3Oy � (M =
Page 113 and 114:
each of the intermediates obtained
Page 115 and 116:
a regime where each solvent molecul
Page 117 and 118:
observables that arise from subtle
Page 119 and 120:
total potentials. One can see from
Page 121 and 122:
Our calculations have shown that ch
Page 123 and 124:
our understanding of structure and
Page 125 and 126:
viscosity, η, are inversely relate
Page 127 and 128:
photodissociation of the metal - NO
Page 129 and 130:
from a Ru 2p3/2 orbital to an orbit
Page 131 and 132:
Integrated O 2 PSD (ML) Integrated
Page 133 and 134:
anisotropy in the structure of the
Page 135 and 136:
XPS studies have been performed on
Page 137 and 138:
Publications with BES support since
Page 139 and 140:
MLCT (metal to ligand charge transf
Page 141 and 142:
molecule-metal interface without a
Page 143 and 144:
observe the predicted effects, whic
Page 145 and 146:
(4*) Lymar, S. V.; Schwarz, H. A. J
Page 147 and 148:
(τ .820 ns), but we have not been
Page 149 and 150:
B. Photodissociation spectroscopy o
Page 151 and 152:
oth BLYP and PBE. Our results have
Page 153 and 154:
Publications from BES support (2010
Page 155 and 156:
understanding of factors that contr
Page 157 and 158:
Our talk will discussion our initia
Page 159 and 160:
Figure 1 shows the band structure o
Page 161 and 162:
likely to also occur in low coordin
Page 163 and 164:
These results are promising indicat
Page 165 and 166:
This page is intentionally left bla
Page 167 and 168:
method recently developed by Prende
Page 169 and 170:
and coordination regions. A differe
Page 171 and 172:
two ions I - [3] and IO3 - [7]. One
Page 173 and 174:
"Probing the Hydration Structure of
Page 175 and 176:
world-wide scientific user base sup
Page 177 and 178:
10) C. Zhang, M.E. Grass, A.H. McDa
Page 179 and 180:
produce the nanoparticles needed fo
Page 181 and 182:
step as a symmetry-breaking templat
Page 183 and 184:
work provides what we believe in th
Page 185 and 186:
Selected publications acknowledging
Page 187 and 188:
2. Optical Stark study of PtF (Acce
Page 189 and 190:
Figure 4. The Q(3.5) line of the [1
Page 191 and 192:
In marked contrast to the selective
Page 193 and 194:
y depositing cobalt onto copper sin
Page 195 and 196:
Carlo calculations, we have carried
Page 197 and 198:
approach on a model phenol-amine pr
Page 199 and 200:
We performed pump-probe experiments
Page 201 and 202:
15. “A phenomenological approach
Page 203 and 204:
may be initially produced in a non-
Page 205 and 206:
4. Inelastic scattering of hydrogen
Page 207 and 208:
Using QM/MM free energy methods we
Page 209 and 210:
Page 211 and 212:
gas phase using electrospray ioniza
Page 213 and 214:
Page 215 and 216:
order of Li + > Na + > K + for comp
Page 217 and 218:
2. MM Meyer, XB Wang, CA Reed, LS W
Page 219 and 220:
Technical Approach and Progress to
Page 221 and 222:
Page 223 and 224:
Ionic liquid synthesis and characte
Page 225 and 226:
Studies of structure and reaction d
Page 227 and 228:
structure theory that include elect
Page 229 and 230:
9. S. Pandelov, J. C. Werhahn, B. M
Page 231 and 232:
pulse duration is a few times longe
Page 233 and 234:
Figure 1 (Left) The HOMO and LUMO e
Page 235 and 236:
slightly preferable in energy, the
Page 237 and 238:
Participant List Dr. Musahid Ahmed
Page 239 and 240:
Professor Kenneth Eisenthal Columbi
Page 241 and 242:
Dr. Ireneusz Janik Notre Dame Radia
Page 243 and 244:
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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