TECHNICAL PROGRAM - American Chemical Society Publications

PHYS TECHNICAL PROGRAM
1:30 230. March to early science and beyond.
A. Wootten
2:10 231. Characterizing the chemistry of
the laser ablation source using chirped
pulse Fourier transform microwave spectroscopy.
S. A. Cooke
2:50 232. Using CP-FTMW spectroscopy to
determine the torsional barriers of methyl
groups attached to an aromatic ring.
R. G. Bird, D. W. Pratt, J. L. Neill,
B. H. Pate
3:10 Intermission
3:25 233. Chemical analysis in the submillimeter
spectral region. F. C. De Lucia,
I. R. Medvedev, C. F. Neese,
G. M. Plummer
4:05 234. Synchrotron-based far infrared
spectroscopy of four-membered heterocycles.
J. van Wijngaarden
4:45 235. Room-temperature chirped-pulse
Fourier transform microwave spectroscopy:
Rotational spectra of molecules in excited
vibrational states. S. T. Shipman,
B. Reinhold, B. M. Kriegel, I. A. Finneran,
S. L. Lang
Section H
Boston Convention & Exhibition Center
Room 103
Metals in Biology
Bioinorganic Spectroscopy
A. Palmer, Organizer
T. Brunold, Presiding
1:30 Introductory Remarks
1:35 236. Mössbauer, EPR and DFT studies
of a synthetic Fe III -O- Fe IV �O complex:
Superexchange-driven S � 1àS� 2
spin transition at the Fe IV �O site.
E. Munck
2:05 Discussion
2:15 237. Geometric and electronic structure
contributions to Cu/02 reactivity.
E. I. Solomon
2:45 Discussion
2:55 238. Manganese and iron K-beta X-ray
emission spectroscopy as a probe of biological
catalysis. S. DeBeer
3:25 Discussion
3:35 239. Spectroscopic and electronic
structure studies of pyranopterin molybdenum
enzymes. M. Kirk
4:05 Discussion
4:15 240. NMR, a highly sensitive probe of
second-sphere interactions in paramagnetic
cytochromes. K. L. Bren,
S. E. Bowman, M. D. Liptak
4:30 Discussion
4:35 241. Imaging correlated electrons by
ultrafast polarization phase selective radiation
signatures (PPS-RS): Helping enzyme
electrons do what no electron has
done before. K. Rupnik, S. McGill
4:50 Discussion
4:55 242. Mössbauer studies of mono- and
dinuclear model complexes for the hydrogenases.
C. V. Popescu, M. Singleton,
M. Y. Darensbourg, T. Liu, A. Bilko
5:10 Discussion
Frontiers of Condensed Phase Theory and
Simulation: A Tribute to Bruce J. Berne
Reaction Rate Theory, Vibrational
Relaxation, and Simulation Methods
Sponsored by COMP, Cosponsored by PHYS
WEDNESDAY 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
F. Keutsch, Presiding
‡ Cooperative Cosponsorship
104–TECH
8:00 243. Correlation of oxidation state with
the hygroscopic growth and cloud condensation
nuclei (CCN) properties of laboratory
generated secondary organic
aerosols (SOA). P. Massoli, A. Lambe,
A. T. Ahern, L. R. Williams, W. H. Brune,
M. Ehn, P. Miettenen, E. S. Cross,
T. B. Onasch, J. T. Jayne, M. Kulmala,
A. Laaksonnen, D. R. Worsnop,
P. Davidovits, C. E. Kolb
8:40 244. Mechanical probing of icelike water
monolayers. D. Xu, K. M. Liechti,
K. Ravi-Chandar
9:00 245. Hygroscopicity and oxidation of
oxygenated organic aerosol. J. Abbatt
9:40 246. Water uptake and chemical transformations
of aerosols studied by single
particle scanning transmission X-ray microscopy.
A. V. Tivanski
10:00 Intermission
10:20 247. Climate effects on new particle
formation from VOCs emitted from boreal
tree species. A. Kiendler-Scharr,
J. Wildt, M. Dal Maso, T. Hohaus,
E. Kleist, T. Mentel, R. Tillmann,
A. Wahner
11:00 248. Characterizing molecular aerosols
through infrared spectroscopy and
vibrational dynamics. T. C. Preston,
G. Firanescu, R. Signorell
11:20 249. Measurements of size-resolved
chemical mixing state: Implications for
climate. K. A. Prather
Section A
Boston Convention & Exhibition Center
Room 104C
Electrons in Bio-Molecules
Electron Capture, Electron Detachment and
Charge Transfer
J. Weber, J. Simons, Organizers
A. Holm, Presiding
8:20 250. Proper and improper aminoketyl
radicals in electron-based peptide dissociations.
F. Turecek,T.W.Chung
9:00 251. Electron capture by peptides and
metal ions. E. R. Williams, W. A. Donald,
T. G. Flick
9:40 252. Electronically excited and ionized
states of the photoactive yellow protein
chromophore: Insights from electronic
structure calculations. K. B. Bravaya,
D. Zuev, A. I. Krylov
10:00 Intermission
10:20 253. Propagator interpretations of
biomolecular electron binding energies.
J. V. Ortiz
11:00 254. Spectroscopy of dark states by
anion photodetachment photoelectron
spectroscopy. R. Weinkauf, S. Siegert,
F. Vogeler
11:40 255. Electron tunneling in FeS proteins.
A. Stuchebrukhov
Section B
Boston Convention & Exhibition Center
Room 104B
Molecular Systems for Efficient Solar
Energy Conversion and Storage
C. Schmuttenmaer, V. Batista, Organizers
E. Galoppini, Presiding
8:20 256. Quantum dot solar cells for photovoltaics
and fuels. A. J. Nozik,
M. C. Beard, J. M. Luther, A. Midgett,
O. E. Semonin, B. Hughes, D. Smith,
J. Gao, J. C. Johnson
9:00 257. New aspects of photophysics of
semiconductor nanocrystals from the
perspective of solar energy conversion.
V. I. Klimov
9:40 258. Investigation of multiple exciton
generation in nanoparticle thin films: Systematically
tuning ligand electronics.
J. M. Zemke, D. R. Tyler
10:00 Intermission
10:20 259. Multiexciton generation in semiconducting
nanocrystals. E. Rabani
11:00 260. Theoretical studies of ultrafast
dynamics in carbon nanoscale materials
for solar energy harvesting and storage.
O. Prezhdo
11:40 261. Energy transport in Ru(II) and
Os(II) loaded molecular assemblies.
S. Bettis, B. P. Mehl, D. Wilger, C. Kent,
C. Materese, G. Papoian, M. Waters,
W. Lin, T. J. Meyer, J. M. Papanikolas
Section G
Boston Convention & Exhibition Center
Room 107A
Physical Chemistry of Spectrochemical
Analysis
B. Pate, Organizer
K. Lehmann, Organizer, Presiding
8:25 262. Aircraft measurements of atmospheric
nitrogen oxides by diode laser
cavity ring-down spectroscopy.
S. S. Brown,W.P.Dubé, N. L. Wagner,
H. Fuchs, R. A. Washenfelder
9:05 263. Absorption detection in nanoliter
detection volumes. H. Loock,
H. Waechter, J. Litman, K. Bescherer
9:45 264. Portable multiple laser continuous
flow cavity-ringdown system for methane
isotopologues. Y. Chen, J. Kessler,
K. K. Lebmann, T. C. Onstott
10:05 Intermission
10:20 265. Off-axis cavity ring down spectroscopy
at low temperatures for laboratory
study of planetary atmospheres.
C. E. Manzanares
11:00 266. New singly resonant continuous
wave optical parametric oscillators.
M. Vainio, M. Siltanen, L. Halonen
11:40 267. Improving photostability of fluorescence
dyes for single molecule spectroscopy
by using molecular cavity quantum
electrodynamics. H. Cang,X.Zhang
Section E
Boston Convention & Exhibition Center
Room 106
Recent Advances in Ion Mobility for
Analysis and Characterization of
Macromolecules
Technology Development Cosponsored by
ANYL
M. Bowers, E. Baker, Organizers
J. McLean, Presiding
8:30 Introductory Remarks
8:35 268. Traveling wave ion mobility separation:
Instrumentation and applications.
K. Giles
9:15 269. FAIMS as a filter for biomarker detection.
A. L. Ferzoco
9:35 270. Ion mobility separations in high
throughput proteomics: A novel approach
to protein detection and quantitation.
M. E. Belov, E. S. Baker, Y. M. Ibrahim,
D. C. Prior, W. F. Danielson,
R. T. Kurulugama, S. Prasad, A. R. Shah,
K. L. Crowell, G. A. Anderson, R. D. Smith
10:15 271. How important is the IMS resolution
for the determination of absolute
cross sections? G. Baykut,M.A.Park
10:55 272. Internal energy content of ions in
a travelling wave ion guide. D. Morsa,
V. Gabelica, F. Rosu, F. Remacle,
E. A. De Pauw
11:15 273. High-resolution ion mobility measurements.
S. J. Valentine, R. S. Glaskin,
S. I. Merenbloom, S. Lee,
F. M. Nachtigall, R. T. Kurulugama,
D. E. Clemmer
Section H
Boston Convention & Exhibition Center
Room 103
Metals in Biology
Nanoparticle and Surface Chemistry for
Biological and Biomedical Applications
A. Palmer, Organizer, Presiding
8:35 Introductory Remarks
8:40 274. Ag nanodot fluorophores enabling
synchronously amplified fluorescence image
recovery (SAFIRe). R. Dickson
9:10 Discussion
9:20 275. Nanoparticle-based probes for
biosensing and in vivo imaging applications.
J. Rao
9:50 Discussion
10:00 276. Imaging and influencing cells
with metal nanoparticles. C. J. Murphy
10:30 Discussion
10:40 277. Metal cation interactions with
DNA-functionalized surfaces studied by
the Eisenthal chi(3) method. F. M. Geiger
11:10 Discussion
11:20 278. Electron tunneling through
M121X mutant azurins on mixed SAM
gold electrodes: Axial ligand effects on
the ET rates of blue copper proteins.
K. Yokoyama, N. Nakamura, H. Ohno,
J. R. Winkler, J. H. Richards, H. B. Gray
11:35 Discussion
Section C
Boston Convention & Exhibition Center
Room 105
Challenges for Density Functional Theory
W. Yang, X. Li, Organizers
R. Baer, Presiding
8:40 279. Static correlation via constrainedpairing
mean-field theory. G. E. Scuseria
9:10 280. Functional derivatives and differentiability
in density-functional theory.
P. Xiang, Y. A. Wang
9:40 281. TDPM3 for large systems.
D. Neuhauser
10:10 282. Withdrawn
10:25 Intermission
10:45 283. From open-system TDDFT to
first-principles decoherence. X. Li,
W. Liang, C. Isborn, C. Chapman
11:15 284. Theory of excitation broadening
using time-dependent density functional
theory for open quantum systems.
A. Aspuru-Guzik
11:45 285. Time dependent density functional
theory for nonadiabatic electronic
dynamics. V. Krishna
Frontiers of Condensed Phase Theory and
Simulation: A Tribute to Bruce J. Berne
Applications to Nanoscale and
Biomolecular Systems Sponsored by COMP,
Cosponsored by PHYS
WEDNESDAY AFTERNOON
Section A
Boston Convention & Exhibition Center
Room 104C
Electrons in Bio-Molecules
Electron Capture, Radicals and Mass
Spectrometry
J. Weber, J. Simons, Organizers
N. Polfer, Presiding
1:30 286. Electron capture induced dissociation
of peptides: Does the recombination
energy of the charged groups play a
role in determining the charge partitioning
between c and z ions? A. I. Holm
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