TECHNICAL PROGRAM - American Chemical Society Publications

2:10 60. Radical-molecule complexes: A
computational and experimental study of
their structures, thermodynamics and reactivity.
J. C. Hansen, J. Clark, S. T. Call,
D. Austin
2:30 61. Association reactions of hydroxyl
radicals with atmospheric species.
M. I. Lester
3:10 62. OH-initiated oxidation of volatile organic
compounds: OH � ethene.
L. J. Butler, B. J. Ratliff, C. C. Womack,
B. W. Alligood, D. E. Szpunar, J. J. Lin,
S. Lee
3:30 Coffee Break
3:50 63. Chemical reactions at water and ice
surfaces: Models and dynamics simulations.
B. R. Gerber
4:30 64. Properties of the ice surface from
quantum molecular dynamics simulations.
F. Paesani
4:50 65. Spectroscopic probes of ice surfaces,
clathrate hydrates, and aqueous
clusters. M. Shultz, P. Bisson, T. Vu
Section E
Boston Convention & Exhibition Center
Room 106
Chemical Computations on General
Purpose Graphics Processing Units
(GP-GPUs)
Molecular Dynamics on GPUs Cosponsored
by COMP
V. Kindratenko, Organizer
J. D. Madura, Organizer, Presiding
1:30 66. OpenMM � Folding@home: GPU
molecular dynamics for protein folding on
the millisecond timescale in all-atom detail.
V. Pande
2:10 67. Graphical processing unit acceleration
of coarse grained molecular dynamics
and data analysis. D. N. LeBard,
B. G. Levine, R. DeVane, W. Shinoda,
J. E. Stone, A. Kohlmeyer, K. L. Michael
2:50 68. DL_POLY 3: Hybrid CUDA/
OpenMP porting of the non-bonded
force-field for two-body systems.
C. Kartsaklis, I. Todorov, W. Smith
3:10 Intermission
3:30 69. Multiscaling and coarse grained
models using molecular dynamics on
GPUs: The perfect marriage.
A. Travesset
4:10 70. Adapting AMBER particle mesh
Ewald and generalized Born molecular
dynamics to GPUs. S. Le Grand
4:50 71. Withdrawn
5:10 72. Pretty Fast Analysis: A software
suite for analyzing large scale simulations
on supercomputers and GPU clusters.
D. N. LeBard
Section G
Boston Convention & Exhibition Center
Room 107A
Physical Chemistry of Spectrochemical
Analysis
B. Pate, Organizer
K. Lehmann, Organizer, Presiding
1:30 Introductory Remarks
1:35 73. Stimulated Raman scattering microscopy.
S. Xie, W. Min, B. Saar,
C. Freudiger
2:15 74. Surface enhanced spectroscopy:
From single molecules to non-linear optics.
J. Camden
2:55 75. 2D cell membrane profiling through
ratiometric silver plasmon ruler tracking.
B. M. Reinhard
3:15 Intermission
3:30 76. Nonlinear vibrational microscopy of
cellulose fibers. E. O. Potma
4:10 77. Excited state dynamics of solutionphase
photosynthetic antenna proteins
studied one at a time. R. Goldsmith
4:30 78. New insights on HIV-1 nucleocapsid
protein as a DNA-bending protein: A
single-molecule spectroscopic study.
H. Wang, C. Falk, P. F. Barbara
4:50 79. Predicting the frequency dispersion
of electronic hyperpolarizabilities based
on absorption data and Thomas-Kuhn
sum rules. X. Hu, W. Yang, D. N. Beratan
Frontiers of Condensed Phase Theory and
Simulation: A Tribute to Bruce J. Berne
Hydrophobic Effect and Solvation
Phenomena Sponsored by COMP,
Cosponsored by PHYS
New Frontiers in Single Molecule Detection
and Single Cell Analysis Sponsored by
ANYL, Cosponsored by BIOL and PHYS
MONDAY 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. Hansen, Presiding
8:00 80. Shape dependence of water cluster-mediated
reactions relevant to the upper
atmosphere. M. A. Johnson
8:40 81. Probing conformation changes and
isomeric populations of complex anions
solvation using low-temperature photoelectron
spectroscopy. X. Wang
9:00 82. Reactions of organic acids with
protonated water clusters: Implications of
cluster growth in the atmosphere.
A. W. Castleman, E. G. Goken
9:40 83. Implementation of dynamical nucleation
theory effective fragment potentials
(DNTEFP) method for modeling aerosol
chemistry. A. Devarajan,
T. L. Windus, M. S. Gordon
10:00 Coffee Break
10:20 84. Vapor-to-particle nucleation: A
molecular perspective. B. C. Garrett,
S. M. Kathmann, G. K. Schenter
11:00 85. Equilibrium properties of aqueous
electrolytes within narrow slit-shaped silica
pores: Molecular dynamics simulation
results to design separation strategies.
D. Argyris, T. A. Ho, A. Striolo
11:20 86. Adsorption of ions to aqueous interfaces
and their effects on evaporation
rates. D. E. Otten, R. M. Onorato,
W. S. Drisdell, R. C. Cohen,
R. J. Saykally
Section E
Boston Convention & Exhibition Center
Room 106
Chemical Computations on General
Purpose Graphics Processing Units
(GP-GPUs)
Electronic Structure Calculations on GPUs
Cosponsored by COMP
J. D. Madura, V. Kindratenko, Organizers
T. Martinez, Presiding
8:00 87. Electronic structure calculations on
graphical processing units.
M. S. Gordon, T. L. Windus, B. M. Bode,
J. Felder, A. Asadchev, V. Allada
8:40 88. Quantum chemistry and ab initio
molecular dynamics on graphical processing
units (GPUs). I. S. Ufimtsev,
T. J. Martinez
9:20 89. Calculating molecular integrals of d
and higher angular momentum functions
on GPUs. A. V. Titov, I. Ufimtsev,
T. Martinez, T. H. Dunning, Jr.
9:40 Intermission
10:00 90. Graphics processing units (GPU)
for correlated quantum chemistry calculations.
A. Aspuru-Guzik
10:40 91. Liouville-von Neumann dynamics
on GPU. J. Jakowski, K. Morokuma
11:00 92. GPU-accelerated variational path
integral Monte Carlo simulations.
R. J. Hinde, R. Harrison, G. Peterson,
V. Kakani, S. Mudhasani
11:20 93. Full acceleration of quantum
Monte Carlo simulations on GPU clusters.
K. Esler, J. Kim, D. Ceperley
11:40 94. Efficient pseudo-random number
generators for biomolecular simulations
on graphics processors. V. A. Barsegov
Section A
Boston Convention & Exhibition Center
Room 104C
Electrons in Bio-Molecules
Electron Transfer and Bond Cleavage
J. Weber, J. Simons, Organizers
J. Herbert, Presiding
8:20 95. Conformationally-coupled charge
transfer in biomolecules. D. N. Beratan
9:00 96. Electron interaction with biomolecules
in the gas phase and embedded in
superfluid helium droplets. V. Vizcaino,
S. Denifl, T. D. Märk, P. Scheier
9:40 97. Charge-transfer excitations in proteins.
J. D. Hirst
10:00 Intermission
10:20 98. Primary information on DNA oxidative
damage: Photoelectron spectroscopy
of nucleotides in a fully aqueous environment.
S. E. Bradforth,
C. Schroeder, W. Schroeder, R. Seidel,
M. Faubel, B. Winter
11:00 99. Modeling of anions of biological
molecules. M. Gutowski,S.Ling,
M. Haranczyk
11:40 100. Electronic structure and exciton
coupling in prototypical bichromophores.
L. V. Slipchenko
Section B
Boston Convention & Exhibition Center
Room 104B
Molecular Systems for Efficient Solar
Energy Conversion and Storage
C. Schmuttenmaer, V. Batista, Organizers
V. D. Kleiman, Presiding
8:20 101. Controlling coupled electron
transfers in artifical photosynthesis for
solar fuel production. L. Hammarstrom
9:00 102. TiO 2 photocatalysis: New approaches.
A. Fujishima
9:40 103. Structure and organization of photosynthetic
antenna complexes for efficient
excitation energy transfer.
S. A. Kovács, W. P. Bricker, K. W. Leung,
C. S. Lo
10:00 Intermission
10:20 104. Molecular snapshot in solar energy
conversion processes. L. X. Chen,
J. V. Lockard, A. B. Stickrath, X. Zhang,
M. W. Mara, K. Attenkofer
11:00 105. Proton-coupled electron transfer
in solar energy conversion.
S. Hammes-Schiffer
11:40 106. Vernier template directed synthesis
of giant nanorings.
M. C. O’Sullivan, J. K. Sprafke,
H. L. Anderson
Section G
Boston Convention & Exhibition Center
Room 107A
Physical Chemistry of Spectrochemical
Analysis
K. Lehmann, Organizer
B. Pate, Organizer, Presiding
8:25 107. Chirped-pulse Fourier transform
spectroscopy in the THz region.
K. O. Douglass, E. Gerecht,
D. F. Plusquellic
9:05 108. Development of 2D spectroscopic
techniques for rotational spectroscopy.
B. Dian
9:45 109. Rydberg fingerprint spectroscopy
for spectrochemical analysis.
J. D. Geiser, E. M. Minogue, M. P. Minitti,
P. M. Weber
10:05 Intermission
10:20 110. Chemical imaging of “sparse”
systems: Characterizing both physical
and chemical properties. N. Lewis,
J. Dubois, L. Kidder, K. Haber
11:00 111. Laser initiated, metal cation assisted,
dissociation of organic molecules.
D. J. Bellert, I. E. Laboren, O. J. Villarroel
11:20 112. Novel computational method for
comparing vibrational circular dichroism
spectra. J. Shen
11:40 113. Site-specific and vibrational coupling
effects on IR spectra of adsorbed
CO on Pt clusters characterized by DFT
and classical electrostatics.
E. S. Smotkin, M. K. Fuccillo, N. Dimakis
Section H
Boston Convention & Exhibition Center
Room 103
Metals in Biology
Bioinspired Inorganic Synthesis
A. Palmer, Organizer
T. Brunold, Presiding
9:15 Introductory Remarks
9:20 114. Modeling the CUz site in nitrous
oxide reductase: Synthesis and properties
of copper-sulfur complexes.
W. B. Tolman
9:50 Discussion
10:00 115. Heme-copper dioxygen reactivity
to heme-copper oxidases. K. D. Karlin
10:30 Discussion
10:40 116. Synthetic mono- and diiron complexes
as models for high-valent intermediates
of nonheme iron oxygenases.
L. Que, Jr
11:10 Discussion
11:20 117. Bio-inspired approaches to activate
dioxygen using nickel complexes.
C. G. Riordan
11:50 Discussion
Frontiers of Condensed Phase Theory and
Simulation: A Tribute to Bruce J. Berne
Quantum Effects in Thermodynamics and
Dynamics Sponsored by COMP,
Cosponsored by PHYS
Tautomers and Biology
Predictions of Tautomer Ratios Sponsored
by COMP, Cosponsored by CINF, MEDI, and
PHYS
MONDAY AFTERNOON
Section A
Boston Convention & Exhibition Center
Room 104C
Electrons in Bio-Molecules
Spectroscopic Probes of Structure and
Dynamics
J. Weber, J. Simons, Organizers
A. Alexandrova, Presiding
The official technical program
for the 240th National Meeting
is available at:
www.acs.org/boston2010
PHYS
TECH–101