TECHNICAL PROGRAM - American Chemical Society Publications

PHYS TECHNICAL PROGRAM
1:30 118. Electronic spectroscopy of nucleic
acids in the gas phase. V. Gabelica,
F. Rosu, L. Joly, E. De Pauw, K. Matheis,
M. M. Kappes, A. Giuliani,
A. Milosavljevic, M. Refregiers, L. Nahon,
R. Antoine, P. Dugourd
2:10 119. Ultraviolet photodissociation of
mononucleotides from cradle to grave.
J. C. Marcum,J.M.Weber
2:50 120. Electron photo-detachment experiments
and UV spectroscopy of entire
proteins in the gas phase. P. Dugourd
3:10 Intermission
3:30 121. Protein conformational dynamics
probed by fluorescence quenching reactions.
J. H. Parks,X.Shi
4:10 122. Electrophilic properties of isolated
biological molecules: Anion photoelectron
spectroscopic studies. K. Bowen
Section B
Boston Convention & Exhibition Center
Room 104B
Molecular Systems for Efficient Solar
Energy Conversion and Storage
C. Schmuttenmaer, V. Batista, Organizers
T. Goodson, Presiding
1:30 123. Progress toward solar water splitting
in the Yale Solar Group. G. Brudvig,
V. Batista, C. Schmuttenmaer,
R. Crabtree
2:10 124. Efficient light-driven water oxidation
by sensitizer-carbon-free catalyst
systems. C. L. Hill, Y. V. Geletii,
Z. Huang, Q. Yin, Y. Hou, D. G. Musaev,
T. Lian
2:50 125. Water oxidation as the electronproton
source in artificial photosynthetic
devices. J. J. Concepcion, Z. Chen,
M. R. Norris, C. R. Glasson, W. Song,
M. K. Brennaman, J. L. Templeton,
T. J. Meyer
3:10 Intermission
3:30 126. Light driven generation of hydrogen
from water: New developments, new
strategies and new results. R. Eisenberg
4:10 127. Light-driven oxidation of water
aiming for solar fuel production.
M. Anderlund
4:50 128. Macrocyclic cobalt complexes as
electrocatalysts for clean and sustainable
energy. B. D. Stubbert,
B. S. Brunschwig, J. R. Winkler,
H. B. Gray
Section C
Boston Convention & Exhibition Center
Room 105
Challenges for Density Functional Theory
W. Yang, X. Li, Organizers
A. Vela, Presiding
1:30 129. Strategies for meeting challenges
to DFT: Recent applications.
W. A. Goddard
2:00 130. Partition potentials and delocalization
error in density functional theory.
A. Wasserman
2:30 131. Density-based energy decomposition
analysis. Q. Wu, P. Ayers, Y. Zhang
3:00 132. Towards frozen-density embedding
for subsystems connected by covalent
bonds. C. R. Jacob
3:15 Intermission
3:35 133. Comparison of oscillator strengths
calculated by time dependent density
functional theory (TD-DFT) and wavefunction
methods. B. T. Psciuk,
M. M. Allard, J. A. Sonk, S. K. Lee,
J. F. Endicott, H. B. Schlegel
4:05 134. Time-dependent phase-spacedensity
functional theory: A semiclassical
approach. N. T. Maitra
‡ Cooperative Cosponsorship
102–TECH
4:35 135. Accurate binding curves in transition-metal
molecules using a DFT�U(R)
approach. H. J. Kulik, N. Marzari
Section D
Boston Convention & Exhibition Center
Room 107B
Physical Chemistry of Hydrates, Interfaces,
and Aerosols and their Relationship to the
Climate System
S. Brown, V. Vaida, Organizers
A. Bertram, Presiding
1:30 136. Chirality in the climate system.
F. M. Geiger
2:10 137. Surface interactions and their role
in the uptake and reactivity of atmospheric
gases to environmentally relevant
aqueous solutions. S. T. Ota,
G. L. Richmond
2:30 138. Surfactant control of gas transport
and reactions at the surface of sulfuric
acid. D. K. Burden, A. M. Johnson,
G. M. Nathanson
3:10 139. Collision dynamics as a probe of
interfacial structure. C. Waring,
P. A. Bagot, M. L. Costen,
K. G. McKendrick
3:30 Coffee Break
3:50 140. Interfacial chemistry and climate.
V. H. Grassian
4:30 141. Second harmonic generation
spectroscopic investigations of NO x
compounds at the air/water interface.
E. A. Raymond, P. V. Johnston,
P. E. Teichen
4:50 142. First principles molecular dynamics
simulations of ion adsorption and acid-base
chemistry at the air-water interface.
D. J. Tobias
Section E
Boston Convention & Exhibition Center
Room 106
Chemical Computations on General
Purpose Graphics Processing Units
(GP-GPUs)
GPU Computing in Chemistry Cosponsored
by COMP
J. D. Madura, Organizer
V. Kindratenko, Organizer, Presiding
1:30 143. Quantum reactive scattering calculations
in GPU and mixed GPU-CPU
environments. K. Linehan,
M. H. Alexander, D. P. O’Leary
2:10 144. Stability of molecular dynamics on
GPUs: Is your card better than mine?
O. Isayev
2:30 145. GPUs: Concerns of a professional
software developer. B. Cole, B. Tolbert,
A. Nicholls
2:50 146. Computer-based entropy estimation:
Application to model cavity-ligand
recognition and binding. R. Baron
3:10 Concluding Remarks
Section G
Boston Convention & Exhibition Center
Room 107A
Physical Chemistry of Spectrochemical
Analysis
B. Pate, K. Lehmann, Organizers
J. Camden, Presiding
1:30 147. SERS approach for bacterial diagnostics.
L. Ziegler
2:10 148. Coherant Raman scattering spectroscopy
in biological imaging and biosensing
applications. J. Ogilvie,
B. Bachler, M. Cui, S. Nichols
2:50 149. Phonon dynamics imaging of carbon
nanotubes and graphene using
broadband time-resolved CARS microscopy.
Y. J. Lee, S. H. Parekh, J. A. Fagan
3:10 Intermission
3:25 150. Optical imaging and control of
electrical spikes in single bacteria.
J. M. Kralj, D. R. Hochbaum, A. E. Cohen
4:05 151. Silver-alkenethiol interaction monitored
by localized surface plasmon resonance.
K. Kalkan,R.Ede
4:25 152. Cation selective conformational
preferences in thrombin binding aptamer:
Steady state Förster resonance energy
transfer approach. C. K. Nandi,
C. Hayden, H. Yang
4:45 153. Developing a novel scanning imaging
technique for magnetic particles in
bioanalytical chemistry. L. Yao,S.Xu
Section H
Boston Convention & Exhibition Center
Room 103
Metals in Biology
Techniques for Monitoring Cellular Metals
A. Palmer, Organizer, Presiding
1:30 Introductory Remarks
1:35 154. Novel sensors for mobile zinc and
selected biological applications.
S. Lippard
2:05 Discussion
2:15 155. Metallo-DNAzymesas a new class
of fluorescent, colorimetric and MRI
metal ion sensors. Y. Lu
2:45 Discussion
2:55 156. Biophysical probes of iron metabolism
in eukaryotic cells. P. A. Lindahl
3:25 Discussion
3:35 157. Dynamic imaging of trace metals
by optical and X-ray fluorescence microscopy.
C. J. Fahrni
4:05 Discussion
4:15 158. Photoinduced electron transfer in
small-molecule fluorescent sensors: A
computational investigation.
T. Kowalczyk, C. Lin, T. Van Voorhis
4:30 Discussion
4:35 159. Corrinoid iron-sulfur protein
methyl transferase complexes studied by
solution small-angle X-ray scattering.
N. Ando, Y. Kung, G. Bender,
S. W. Ragsdale, C. L. Drennan
4:50 Discussion
4:55 160. Single-molecule FRET studies of
zinc(II) cytochrome c folding. A. J. Lee,
K. L. Bren, T. D. Krauss
5:10 Discussion
Frontiers of Condensed Phase Theory and
Simulation: A Tribute to Bruce J. Berne
Thermodynamics and Dynamics of
Complex Systems Sponsored by COMP,
Cosponsored by PHYS
Undergraduate Research Posters
Physical Chemistry Sponsored by CHED,
Cosponsored by PHYS and SOCED
MONDAY EVENING
Section I
Boston Convention & Exhibition Center
Hall C
Sci-Mix
M. Johnson, Organizer
8:00–10:00
327, 334, 335, 336, 367, 368, 378, 383, 387,
396, 397, 409, 410, 468, 469, 470, 471,
472, 473, 476, 481, 511, 523, 538, 539,
625, 626, 631. See subsequent listings.
TUESDAY MORNING
Section D
Boston Convention & Exhibition Center
Room 107B
Physical Chemistry of Hydrates, Interfaces,
and Aerosols and their Relationship to the
Climate System
S. Brown, V. Vaida, Organizers
J. Thornton, Presiding
8:00 161. Uptake and release of trace gases
by reaction at seawater and ice surfaces.
J. Donaldson
8:40 162. Towards a more quantitative understanding
of the marine organic nanolayer.
G. Friedrichs
9:00 163. Photoinduced aging of tropospheric
aerosols: What is more important
UV or visible light? C. George,
B. D’Anna, M. Monge, R. Ammar,
T. Rosenoern
9:40 164. Photochemistry laboratory studies
of �-keto-carboxylic acids in water and
ice. M. I. Guzman,A.G.Rincon,
M. R. Hoffmann, A. J. Colussi
10:00 Coffee Break
10:20 165. Freezing of supercooled water
nanodroplets. B. E. Wyslouzil, A. Manka,
J. Wölk, R. Strey
11:00 166. Measurement of heterogeneous
ice nucleation rates in supercooled water
using a high-throughput microfluidic apparatus.
C. A. Stan,B.J.Wiley,
G. F. Schneider, M. Ibanescu,
G. M. Whitesides
11:20 167. Laboratory studies of ice nucleation
on mineral dust and biological particles.
D. Chernoff, M. L. Eastwood,
M. Wheeler, R. Iannone, E. Girard,
A. K. Bertram
Section H
Boston Convention & Exhibition Center
Room 103
Metals in Biology
Structure-Function Connections
A. Palmer, Organizer, Presiding
8:15 Introductory Remarks
8:20 168. Anatomy of a radical enzyme.
C. Drennan
8:50 Discussion
9:00 169. Single-molecule dynamics of
metal regulators and transporters.
P. Chen
9:30 Discussion
9:40 170. Diiron monooxygenases catalyze
the oxidation of hydrocarbons including
methane, toluene, and other compounds.
B. Fox
10:10 Discussion
10:20 171. Recent developments and uses
of theoretical spectrosocopy in bioinorganic
chemistry. F. Neese
10:50 Discussion
11:00 172. Insights into copper coordination
and copper-dioxygen reactivity of
�–synuclein. H. R. Lucas,
S. Debeer George, J. C. Lee
11:15 Discussion
11:20 173. Examining the structure-function
relationship in bacterial cytochrome c
peroxidase using protein film voltammetry.
C. F. Becker, S. J. Elliott,
N. J. Watmough
11:35 Discussion
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