TECHNICAL PROGRAM - American Chemical Society Publications

2:10 287. Mechanism of ECD from a radical
chemistry perspective. R. Julian,
B. Moore, T. Ly
2:50 288. Theoretical exploration of C—C
bond fragmentation in model lignin cation
radicals. R. Parthasarathi,D.W.Cho,
A. S. Pimentel, D. Dunaway-Mariano,
P. S. Mariano, P. Langan, S. Gnanakaran
3:10 Intermission
3:30 289. Electron interactions with multiply
protonated betaine clusters.
L. Feketeova, J. Yoo, G. N. Khairallah,
R. A. O’Hair
4:10 290. Uses of electron capture dissociation
in biomolecules. P. B. O’Connor
4:50 Concluding Remarks
Section B
Boston Convention & Exhibition Center
Room 104B
Molecular Systems for Efficient Solar
Energy Conversion and Storage
C. Schmuttenmaer, V. Batista, Organizers
O. Prezhdo, Presiding
1:30 291. Black silicon: Engineering an intermediate
band in silicon for photovoltaic
applications. E. Mazur
2:10 292. Photovoltages and photoinduced
electronic charge separation from a combined
density matrix-ab initio treatment:
Applications to metal clusters adsorbed
on Si slabs, without and with dopants.
D. A. Micha, D. S. Kilin, A. S. Leathers,
J. J. Ramirez
2:50 293. First-principles screening and design
of organic photovoltaic materials on
the World Community Grid.
J. Hachmann, R. Olivares-Amaya,
L. Vogt, S. Atahan, R. S. Sanchez-Carrera,
A. Gold-Parker, E. Lin, A. Aspuru-Guzik
3:10 Intermission
3:30 294. Polarized semiconductor solid oxides
based on ferroelectrics: New materials
for photovoltaic devices. A. M. Rappe
4:10 295. Synthesis, structure, and electronic
properties of compositionally complex
n-doped titanates: Toward the photooxidation
of water. B. M. Bartlett,
T. M. Breault, J. E. Yourey
4:50 296. Single nanowires as molecularscale,
high-efficiency photovoltaic elements.
J. F. Cahoon,T.J.Kempa,
R. Day, C. M. Lieber
Section C
Boston Convention & Exhibition Center
Room 105
Challenges for Density Functional Theory
X. Li, Organizer
W. Yang, Organizer, Presiding
1:30 297. Challenge of strong correlations:
Prospects of density functionals vs. density-matrix
functionals. E. Gross
2:00 298. Multicomponent density functional
theory: Development of electronproton
functionals. S. Hammes-Schiffer
2:25 299. Weakly interacting subsystems in
DFT. T. Van Voorhis, O. Vydrov
2:55 300. GGA functional satisfying the
large-s constraint. A. Vela,
J. Martin del Campo, J. Gazquez,
S. B. Trickey, J. Pacheco-Kato
3:10 Intermission
3:30 301. Numerical integration along the
adiabatic connection in DFT. A. Savin
4:00 302. Solving the Schrödinger and Dirac-Coulomb
equations. H. Nakatsuji
4:30 Concluding Remarks
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. Abbatt, Presiding
1:30 303. Glyoxal perspective on air quality
and climate science. R. Volkamer
2:10 304. Aerosol formation by cloud processing
of methylglyoxal and amines: Kinetics
and products. D. O. De Haan,
H. Takano, V. A. Blasic
2:30 305. Fate of glyoxal in aerosol: Laboratory,
chamber, and ambient studies.
M. M. Galloway, P. S. Chhabra,
A. W. Chan, J. D. Surratt, G. Yu,
R. C. Flagan, J. S. Seinfeld,
F. N. Keutsch
3:10 306. Hydration of methylglyoxal in gasphase:
Optical extinction measurements.
J. L. Axson
3:30 Intermission
3:50 307. Organic aerosol formation and
processing in the atmospheric aqueous
phase: A model perspective. B. Ervens
4:30 308. Monitoring particle phase transitions
with a humidified quartz crystal microbalance.
S. R. Schill,P.K.Hudson
4:50 309. Linking atmospheric aerosol
chemistry and climate properties.
V. McNeill, N. Sareen, A. N. Schwier,
D. Mitroo, E. L. Shapiro
Section E
Boston Convention & Exhibition Center
Room 106
Recent Advances in Ion Mobility for
Analysis and Characterization of
Macromolecules
Structural Analysis & Filtration Cosponsored
by ANYL
M. Bowers, E. Baker, Organizers
P. Barran, Presiding
1:30 Introductory Remarks
1:35 310. Ion mobility-mass spectrometry
as a structural probe of intrinsically disordered
peptides/proteins (IDP).
D. H. Russell
2:15 311. Using differential ion mobility as a
conformational filter for cold ion spectroscopy.
Y. Papadopoulos, A. Svendsen,
O. V. Boyarkin, T. R. Rizzo
2:35 312. Dissociation of gas ions in air before
mass spectrometers using electric
fields from field dependent mobility spectrometers.
G. A. Eiceman
3:15 313. Ion mobility for probing reactions,
energetics and structures of complex organics
formed by intracluster reactions.
M. S. El-Shall
3:55 314. Structural examination of multiply
charged negative oligonucleotides.
M. Vonderach
4:15 315. Molecular classification using projected
ion densities (m/�). H. H. Hill
Section G
Boston Convention & Exhibition Center
Room 107A
Physical Chemistry of Spectrochemical
Analysis
B. Pate, K. Lehmann, Organizers
E. Riedle, Presiding
1:30 316. New ultrafast science opportunities
at LCLS. P. Bucksbaum
2:10 317. High harmonic generation and
strong field ionization probes of molecular
dynamics. W. Li
2:50 318. New approaches to analysis of
resonant Raman spectra. D. Rappoport,
S. Shim, A. Aspuru-Guzik
3:10 Intermission
3:25 319. Spectroscopic applications based
on shaped ultrashort laser pulses.
M. Dantus
4:05 320. On the dependence of the electronic
properties of ferric (hydr)oxides on
nanoparticle size: Relation to aquatic
chemistry. I. Chernyshova,
S. Ponnurangam, P. Somasundaran
4:25 321. Optical chirality and its interaction
with matter. Y. Tang,A.E.Cohen
4:45 322. Using ligand-detected NMR to
probe the aggregation of amylin.
K. J. Robbins, G. Lin, N. D. Lazo
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 EVENING
Boston Convention & Exhibition Center
Hall C
Challenges for Density Functional Theory
M. Johnson, W. Yang, X. Li, Organizers
6:00–9:00
323. Triplet excitation energy transfer with
constrained density functional theory.
S. Yeganeh, T. Van Voorhis
324. Transferability of fragments in partition
density functional theory. Y. Zhang,
A. Wasserman
325. Physical and chemical content of the
exchange dimensionless gradient.
J. M. del Campo, A. Vela, J. L. Gázquez
326. Adiabatic connection for strictly correlated
electrons. Z. Liu, K. Burke
327. Azobenzene switching on gold surfaces:
Challenges and insights from theory.
C. Chapman, I. Paci
328. Leading corrections to local density approximations.
A. Cangi, D. Lee, P. Elliott,
K. Burke
329. Density functional resonance theory.
D. L. Whitenack, A. Wasserman
330. Local approximations beyond Born-Oppenheimer.
L. Wagner,K.Burke
331. Ab initio modeling of complex interfaces:
Applications in iron corrosion and
metal sintering. Y. Cai, M. Neurock
332. Semiclassics in density functional theory.
D. Lee, A. Cangi, P. Elliott, K. Burke
333. Using hydrogenic orbitals to improve
DFT. J. C. Snyder, J. Ovadia, D. Lee,
K. Ray, K. Burke
334. Reactions between hyperthermal O( 3 P)
and CO 2: Dynamics calculated using
forces from density functional theory may
be as good as it gets. J. T. Paci,
L. Y. Yeung, M. Okumura, J. Zhang,
T. K. Minton, J. M. Martin, J. P. Camden,
G. C. Schatz
335. Describing the electronic and optical
properties of silver clusters using longrange
corrected functionals.
D. W. Silverstein, L. Jensen
336. Thermal effects on reorientation of hydroxide
ions in water: An ab initio molecular
dynamics study. Z. Ma,
M. Tuckerman
337. DFT study of oxidative dehydrogenation
of propane over a VO 2-exchanged
MCM-22 and ZSM-5 zeolites.
S. Wannakao,T.Maihom,
W. Sangthong, B. Boekfa,
P. Khongpracha, J. Limtrakul
338. Withdrawn
339. Ab initio search for global minimum
structures of novel B xH y (x�3-4, y�4�7)
neutral and anionic clusters and theoretical
photoelectron spectroscopic study of
anionic BxHy clusters. J. K. Olson,
A. I. Boldyrev
340. Combustion of asphaltenes. J. Cook,
C. Parish
341. Developing DFT concepts for characterizing
intermolecular interactions in organic
crystals. T. Li, P. W. Ayers, S. Liu
342. Potential energy surfaces and mechanisms
for reactions of CH 3C(O)O 2 with
HO 2 from density functional methods.
J. W. Beattie, J. E. Stevens
343. MP2 melting temperature of water approximated
by pair-wise potentials developed
following the adaptive force matching
method. E. R. Pinnick, S. Erramilli,
F. Wang
344. Theoretical study on reaction of epoxides
and CO 2 to cyclic carbonates.
J. Guo
345. Ionization energies of small silicon clusters:
Vacuum ultraviolet photoionization
experiment and theoretical calculations.
O. Kostko,S.R.Leone,M.A.Duncan,
M. Ahmed
346. Initial steps in methanol steam reforming
on PdZn surfaces. G. K. Smith,
S. Lin, W. Lai, A. Datye, D. Xie, H. Guo
347. Extending the applicability of B3LYP.
I. Zhang, J. Wu, X. Xu
348. Density-functional molecular dynamics
study on interfacial water on TiO 2 anatase
(101) and (001) surfaces. Y. Tateyama,
M. Sumita
349. Potential energy surface and kinetics of
ClO � ClO recombination reaction revisited.
T. Dhilip Kumar, M. Azzurri,
J. R. Barker
350. Efficient reaction force field: From proton
transport to simple organic reactions.
S. Kale, J. Herzfeld
351. Reaction rate constants and mechanistic
detail of the Ni � � Butanone reaction.
I. E. Laboren, O. J. Villarroel, S. J. Dee,
V. A. Castleberry, K. K. Klausmeyer,
D. J. Bellert
352. Binding affinities of crown-type macrocycles
with protonated primary amines.
D. M. Benoist, E. McCullough,
C. Huffman
353. Model palladacycles: A study to revisit
the Endo and Exo-isomers to make a
comparison based on competitive density
functional theories (BLYP and
B3LYP). S. S. Mustakim
354. Ab initio study of target imines and oxazolines
to understand the contributing
factors to the molecular parameters.
S. Mustakim
355. Extended Levy-Nagy and Gorling functionals
for resonance states. Y. Zhang
356. Accuracy of density functional theory
(DFT) in reproducing the enantioselectivity
of reactions involving nitroalkenes.
C. Wong,J.Ran
357. Novel density functional theory studies
on the interaction between electron donating/withdrawing
molecules and graphene
layer. Y. N. Moe, Y. Wang
358. Semi-empirical density functionalbased
thermochemical method for the efficient
approximation of enthalpies of formation.
M. N. Sandberg, D. J. Sandberg,
J. M. Crowley, J. F. Koscielecki,
L. S. Ramos, R. R. Birge
359. Examples of partition density functional
theory in one dimension. R. Tang,
A. Wasserman
360. Computational study of the reactions of
methanol with the hydroperoxyl and
methyl radicals. I. M. Alecu,D.G.Truhlar
361. Correcting systematic errors for spincrossover
phenomena in transition metal
complexes using hybrid DFT.
T. F. Hughes, R. A. Friesner
362. Iron porphyrins with different imidazole
ligands: A comparative study with density-functional
theory. M. Liao, M. Huang,
J. D. Watts
The official technical program
for the 240th National Meeting
is available at:
www.acs.org/boston2010
PHYS
TECH–105