TECHNICAL PROGRAM - American Chemical Society Publications

PHYS TECHNICAL PROGRAM
SOCIAL EVENTS:
PHYS Division/Journal of Physical
Chemistry Letters Reception, 5:30
PM: Tue
SUNDAY MORNING
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, V. Kindratenko, Organizers
T. Dunning, Presiding
8:00 Introductory Remarks
8:05 1. New programming tools for improved
development productivity in GPU
computing. W. W. Hwu
8:45 2. OpenCL: Molecular modeling on heterogeneous
computing systems.
J. E. Stone
9:25 Intermission
9:40 3. Acceleration of implicit solvent electrostatics
with charge coarse-graining on
GPUs. A. V. Onufriev
10:20 4. (Really) Fast macromolecular electrostatics:
Fast algorithms, open source
software, and GPU computing.
J. P. Bardhan, R. Yokota, M. G. Knepley,
L. A. Barba
10:40 5. Solving the many-body field equations
of a point induced dipole potential
on graphics processing units. J. L. Belof,
B. Space
11:00 6. Biomolecular simulations in heterogeneous
computing architectures.
S. Hampton, P. Agarwal
11:20 7. GPU architecture and applications
of GPU-enabled computing. D. Poole
Section G
Boston Convention & Exhibition Center
Room 107A
PHYS Undergraduate Workshop
M. Johnson, Organizer
W. Polik, Organizer, Presiding
8:00 8. How a national ACS meeting works.
W. F. Polik
8:20 9. Electrons in biomolecules.
J. P. Simons
8:50 10. Metals in biology. A. Palmer
9:20 Intermission
9:35 11. Solar energy conversion and storage.
V. S. Batista
10:05 12. Hydrates, heterogeneous chemistry,
aerosols and climate. S. S. Brown
10:35 Intermission
10:50 13. Challenges for density functional
theory. W. Yang
11:20 14. Spectrochemical analysis.
B. H. Pate
11:50 Concluding Remarks
Section A
Boston Convention & Exhibition Center
Room 104C
Electrons in Bio-Molecules
Electron Attachment and Electron Transfer
in DNA
J. Simons, Organizer
J. Weber, Organizer, Presiding
8:15 Introductory Remarks
‡ Cooperative Cosponsorship
100–TECH
8:20 15. Mechanisms of low energy electron
(LEE) damage to DNA: From vacuum to
cellular environment. L. Sanche
9:00 16. Anion radical excited states from
low energy electron addition: DNA strand
break formation. M. D. Sevilla,A.Kumar
9:40 17. Ab initio study of the elementary
steps of electron transfer in DNA.
E. Cauët, M. Rooman, R. Wintjens,
J. Liévin
10:00 Intermission
10:20 18. Lesions in DNA subunits: Foundational
studies of molecular structures and
energetics. H. F. Schaefer
11:00 19. Low-energy electron interactions
with hydrated DNA and complex biological
targets. T. M. Orlando
11:40 20. Shedding a new light on photolyases:
Accurate molecular modeling as a
tool for undestanding DNA repairing enzymes.
M. Stenta, M. Dal Peraro,
M. Garavelli, P. Altoè, M. Di Domenico,
A. Bottoni
Section B
Boston Convention & Exhibition Center
Room 104B
Molecular Systems for Efficient Solar
Energy Conversion and Storage
C. Schmuttenmaer, Organizer
V. Batista, Organizer, Presiding
8:20 21. Nanostructured materials for solar
energy conversion: The primary steps for
light to charge. V. Sundstrom
9:00 22. Ultrafast and not so fast spectroscopy
to demystify the flavine photocatalysis
of benzyl alcohol oxidation.
E. Riedle, U. Megerle, M. Wenninger,
R. Lechner, R. Kutta, B. Dick, B. König
9:40 23. Electrochemical and photoelectrochemical
processes in CdSe nanocrystals
tethered to self-assembled monolayers
and conductive polymers on indiumtin
oxide. Z. O. Araci, C. R. Shallcross,
N. R. Armstrong, S. Saavedra
10:00 Intermission
10:20 24. Modulating interparticle charge
transfer in quantum dot solar cells.
P. V. Kamat,K.Tvrdy
11:00 25. Energy transport in �-conjugated
dendritic macromolecules and polyelectrolytes.
V. D. Kleiman
11:40 26. Synthesis and characterization of
Pb-chalcogenide dimer structures.
B. K. Hughes, J. L. Blackburn,
A. J. Nozik, J. M. Luther, O. E. Semonin,
A. G. Midgett, D. K. Smith, M. C. Beard
Section D
Boston Convention & Exhibition Center
Room 107B
Physical Chemistry of Hydrates, Interfaces,
and Aerosols and their Relationship to the
Climate System
S. Brown, Organizer
V. Vaida, Organizer, Presiding
8:20 27. Physical chemistry and climate:
Molecules and photons to meteorology
via maximization of entropy production
and scale invariance. A. Tuck
9:00 28. Formation of ammonium-water
aerosols and water clusters and their atmospheric
implications. G. C. Shields,
B. Temelso, K. A. Archer, R. M. Shields,
T. E. Morrell
9:20 29. Spectroscopic signatures of acid
dissociation in water clusters.
S. S. Xantheas
10:00 Intermission
10:20 30. Water dimer equilibrium constant
from first-principles calculations.
C. Leforestier, K. Szalewicz,
A. van der Avoird
11:00 31. Direct observation of the dynamics
of carbonic acid/bicarbonate buffer in
aqueous environment. K. Adamczyk,
M. Prémont-Schwarz, D. Pines,
E. T. Nibbering, E. Pines
11:20 32. Calculated vibrational and electronic
spectra of hydrated complexes.
H. G. Kjaergaard
Section C
Boston Convention & Exhibition Center
Room 105
Challenges for Density Functional Theory
W. Yang, Organizer
X. Li, Organizer, Presiding
8:30 Introductory Remarks
8:40 33. Density functional theory and the
persistence of chemistry. J. P. Perdew,
L. A. Constantin, K. Burke
9:10 34. Deconstructing density functional
theory and approximations. K. Burke,
A. Cangi, P. Elliott, D. Lee
9:40 35. Discontinuous nature of the exchange-correlation
functional: The key for
strongly correlated systems.
P. Mori-Sánchez, A. J. Cohen, W. Yang
10:10 36. Performance of ab initio and density
functional methods for conformational
equilibria of CnH2n�2 alkane isomers:
A surprisingly difficult
computational target. J. M. Martin
10:25 Intermission
10:45 37. On basic variational principles in
density-functional theory. M. P. Levy
11:15 38. Construction of integrable model
Kohn-Sham potentials. V. N. Staroverov
11:45 39. Using electronic structure theory
to understand the interaction of Lithium
with polycyclic aromatic hydrocarbons:
Problems with density functional theory
due to self-interaction and delocalization.
T. A. Baker, M. Head-Gordon
Frontiers of Condensed Phase Theory and
Simulation: A Tribute to Bruce J. Berne
Molecular Dynamics and Monte Carlo-
Models and Algorithms Sponsored by
COMP, Cosponsored by PHYS
New Frontiers in Single Molecule Detection
and Single Cell Analysis Sponsored by
ANYL, Cosponsored by BIOL and PHYS
Tautomers and Biology
Computer Handling of Tautomers
Sponsored by COMP, Cosponsored by CINF,
MEDI, and PHYS
SUNDAY AFTERNOON
Section A
Boston Convention & Exhibition Center
Room 104C
Electrons in Bio-Molecules
Excited States, Dynamics and Charge
Transfer
J. Weber, J. Simons, Organizers
L. Slipchenko, Presiding
1:30 40. Photochemistry of small DNA fragments
via semiclassical nonadiabatic dynamics.
A. Alexandrova, J. Tully,
G. Granucci
2:10 41. Decay pathways for long-lived excited
states in DNA. B. Kohler,
K. de La Harpe
2:50 42. Conductivity of DNA duplexes
bridging a single walled carbon nanotube
gap. A. A. Gorodetsky,H.Wang,
N. Muren, J. K. Barton, C. Nuckolls
3:10 Intermission
3:30 43. Excited states of DNA, from dimers
to oligomers: Results from some new
quantum-chemical methods.
J. M. Herbert
4:10 44. Cooperative effect in the electronic
properties DNA oligomers. T. Z. Markus,
S. S. Daube, R. Naaman
4:50 45. An electron hops along �-helix over
100 Å. T. Morita, Y. Arikuma,
H. Nakayama, S. Kimura
Section B
Boston Convention & Exhibition Center
Room 104B
Molecular Systems for Efficient Solar
Energy Conversion and Storage
C. Schmuttenmaer, V. Batista, Organizers
L. Chen, Presiding
1:30 46. Integrating photoconversion building
blocks with catalysts for solar fuels
formation. M. R. Wasielewski,
A. P. Samuel, D. T. Co, C. L. Stern
2:10 47. Molecules for singlet fission.
J. C. Johnson, Z. Havlas, A. Akdag,
M. B. Smith, B. R. Stepp, J. Michl
2:50 48. Ultrafast charge separation in a ruthenium
polypyridyl complex with a
�-conjugated ligand. J. D. Henrich,
P. K. Dutta, B. Kohler
3:10 Intermission
3:30 49. Electron transfer in molecular dyads
and tetrads. A. C. Benniston
4:10 50. Enhanced effects in useful light
harvesting organic systems and assemblies.
T. Goodson
4:50 51. Organic photovoltaic cells from
contorted hexabenzocoronenes.
A. A. Gorodetsky, C. Chiu, T. Schiros,
Z. Bullard, M. Palma, M. Cox, I. Kymissis,
C. Nuckolls
Section C
Boston Convention & Exhibition Center
Room 105
Challenges for Density Functional Theory
W. Yang, X. Li, Organizers
P. Mori Sánchez, Presiding
1:30 52. Density functional theory for kinetics,
catalysis, and organometallic complexes.
D. G. Truhlar
2:00 53. RPA for correlation: Promise and
challenges. F. U. Furche, H. Eshuis
2:30 54. Spin-adapted open-shell RPA and
TDDFT. Z. Li, W. Liu
3:00 55. Nonlocal density functionals for
treating long-range correlations.
O. A. Vydrov, T. Van Voorhis
3:15 Intermission
3:35 56. Density functionals for weak and
strong correlations. M. Head-Gordon
4:05 57. Non-local exchange-correlation
functionals targeting long-range electron
correlation. P. W. Ayers
4:35 58. Improving band gap prediction by
density functional theory: From atoms to
solids. X. Zheng, A. J. Cohen,
P. Mori-Sánchez, W. Yang
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
H. Kjaergaard, Presiding
1:30 59. Influence of water on radical-molecular
reactions on aerosol surfaces:
Perspective from a study of water atmosphere
surface reaction models.
R. J. Buszek, J. S. Francisco
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