J. L. Skinner, Program Chair
Section A
Javits Convention Center -- 1E06
J. G. Saven, Presiding
E. T. Boder and J. G. Saven, Organizers
8:25 — Introductory Remarks.
8:30 —1. De novo design of peptides, proteins, and peptide mimetics.
W. F. DeGrado
9:10 —2. Combinatorial associations of the human bZIP transcription
factor leucine zippers. A. E. Keating
9:50 —3. Structures and functions of de novo proteins from designed
combinatorial libraries. M. H. Hecht
10:30 — Intermission.
10:50 —4. A dynamic combinatorial library approach to protein design.
G. L. McLendon
11:30 —5. Directed evolution of proteins. A. Plueckthun
Section B
Javits Convention Center -- 1E08
J. Rice, Presiding
A. I. Krylov and M. S. Gordon, Organizers
8:20 — Introductory Remarks.
8:30 —6. Reactivity patterns of cytochrome P450 in oxygen transfer
reactions: The protein, the active species and the chameleon. S. Shaik
9:10 —7. Modeling chemical reactions in proteins by the QM/MM method
based on the flexible effective fragment potential technique. A. V. Nemukhin,
B. Grigorenko, I. A. Topol, S. K. Burt
9:50 —8. Simulation of chemical reactions in enzymes with a density
functional theory QM/MM free energy method. W. Yang
10:30 — Intermission.
10:50 —9. Heterolytic OH bond breaking in the condensed phase: prediction
of carboxyl pKa's in proteins using QM. J. H. Jensen, A. D. Robertson,
H. Li
11:30 —10. The floating occupation molecular orbital reparameterized
semiempirical configuration interaction method: Direct photodynamics for
large chromophores in proteins and condensed phases. A. Toniolo, T.
J. Martinez
Section C
Javits Convention Center -- 1E07
Cosponsored with COLL
T. P. Lodge, Presiding
A. J. Liu and T. P. Lodge, Organizers
8:30 —11. Flow-induced crystallization precursors in polymer melt.
B. Hsiao, R. Somani, L. Yang
9:10 —12. Role of melt dynamics in flow-induced formation of oriented
nuclei in polymer crystallization. J. A. Kornfield
9:50 —13. Metastable phases and the nature of the melt state in polymer
melts. P. D. Olmsted, A. V. Maidens, A. J. Ryan, E. Heeley
10:30 — Intermission.
10:50 —14. Does conventional nucleation occur during liquid-liquid
phase separation in polymer mixtures? N. P. Balsara, A. A. Lefebvre,
B. Hammouda, T. Rappl
11:30 —15. Kinetics of individual grain growth in block copolymer
order-order transitions. T. P. Lodge, T. Q. Chastek
11:50 —16. Dynamics versus length scales in hydrophilic A-B-A triblock
copolymers. K. E. Steege, M. R. DeRitter, T. A. Fadeeva, E. W. Castner
Jr.
Section D
Javits Convention Center -- 1E10
H. Metiu, Organizer, Presiding
D. W. Goodman and H. Metiu, Organizers
8:30 —17. Clusters, facets and edges: Site-dependent selective
chemistry on model catalysts. H. Freund
9:10 —18. Size selected metal clusters on surfaces and in the gas
phase. M. T. Bowers, P. R. Kemper, M. Mannard
9:50 —19. Anionic gold clusters, and their reactivity. V. E. Bondybey,
I. Balteanu, O. P. Balaj, B. S. Fox, M. K. Beyer, Z. Bastl
10:30 — Intermission.
10:50 —20. Gas-phase transition metal cluster catalysis: Energetics
of reaction intermediates. K. M. Ervin, M. Dogbevia, L. A. Angel,
Y. Shi
11:30 —21. Catalytic water formation on free platinum clusters. M.
Andersson, A. Rosén
11:50 —22. Gas-phase molybdenum carbide and sulfide clusters and nanocrystallites:
Production and reactivity. J. M. Lightstone, R. J. Beuhler, M. G.
White
Section E
Javits Convention Center -- 1E09
J. P. Garrahan, Presiding
D. Reichman and D. A. Vanden Bout, Organizers
8:30 —23. Structural signatures of vitrification in hard core fluids.
S. K. Kumar, S. Garde, J. F. Douglas, F. W. Starr
8:50 —24. Particle rearrangements due to transitions between inherent
structures of a supercooled Lennard-Jones liquid. M. Vogel, S. C. Glotzer,
A. Heuer, B. Doliwa
9:10 —25. Density of states simulation of the thermodynamic and mechanical
properties of glass formers. Bulk and confined systems. J. J. de Pablo
9:50 —26. Equilibration and frequency dependence of the specific
heat of glass forming liquids. C. C. Yu, H. M. Carruzzo
10:30 — Intermission.
10:50 —27. Low temperature properties of glass forming liquids from
computer simulations. S. Sastry
11:30 —28. Understanding the dynamics of a supercooled liquid in
terms of its potential energy landscape. A. Heuer
Section A
Javits Convention Center -- 1E06
C. D. Maranas, Presiding
J. G. Saven and E. T. Boder, Organizers
1:30 —29. Protein optimization with high throughput virtual and
experimental screening. J. R. Desjarlais
2:10 —30. Grid computing methods for enhancing sampling and accuracy
in computational protein design. V. S. Pande
2:50 —31. Ab initio profile for a given backbone structure - application
to protein design and the detection functionally important residues. H.
Kono, J. G. Saven
3:30 — Intermission.
3:50 —32. Computational approaches for combinatorial protein library
prescreening and optimization. C. D. Maranas, G. L. Moore, M. C. Saraf,
S. Lee
Section B
Javits Convention Center -- 1E08
J. H. Jensen, Presiding
A. I. Krylov and M. S. Gordon, Organizers
1:30 —33. Modeling reactive chemistry in protein active sites via
mixed quantum mechanics/molecular mechanics methods. R. A. Friesner
2:10 —34. Reactions of relevance to biological systems. J. E.
Rice
2:50 —35. Bond breaking and bond making in photobiology: Structure
of the excited state force field of retinal chromophores. M. Olivucci
3:30 — Intermission.
3:50 —36. Solvation dynamics in protein environments. X. Song,
P. Chowdhury, M. Halder, J. W. Petrich
4:30 —37. Development of nonadiabatic molecular theory for simultaneous
determination of nuclear and electronic wave functions: ab initio NOMO theory.
H. Nakai
Section C
Javits Convention Center -- 1E07
Cosponsored with COLL
J. A. Kornfield, Presiding
T. P. Lodge and A. J. Liu, Organizers
1:30 —38. Viscosity of monolayers at coexistence. J. A. Zasadzinski,
C. Alonso, A. J. Waring
2:10 —39. Seeing spots: miscibility transitions in lipid/cholesterol
membranes. S. L. Keller, S. L. Veatch, B. L. Stottrup
2:50 —40. Morphology and collapse of binary phospholipid monolayers.
A. Gopal, H. Diamant, T. A. Witten, K. Y. C. Lee
3:10 —41. Mechanism of peptide-induced lamellar to inverted hexagonal
phase transition in phospholipid systems using coarse grain molecular dynamics.
S. O. Nielsen, C. F. Lopez, P. B. Moore, M. L. Klein
3:30 — Intermission.
3:50 —42. Using microfluidics to control chemical systems in time.
R. F. Ismagilov, H. Song, J. D. Tice
4:30 —43. Microfluidic applications for nucleic acid and protein
sizing. A. W. Chow, J. Molho, A. Tripathi, B. Fathollahi, M. Spaid,
S. Biondi, S. Mouradian
Section D
Javits Convention Center -- 1E10
D. W. Goodman, Presiding
H. Metiu and D. W. Goodman, Organizers
1:30 —44. Hydrocarbon reactions on oxide-supported metal nanoparticles.
D. E. Starr, S. Tait, L. Ngo, C. T. Campbell
2:10 —45. Chemistry and catalysis of metal clusters on surfaces.
U. Heiz
2:50 —46. Structural, electronic, and doping effects in nanocatalysis
by supported and free gold clusters. U. Landman, H. Häkkinen
3:30 — Intermission.
3:50 —47. Bond energies of molecular fragments to transition metal
clusters. P. B. Armentrout, F. Liu, X. Zhang
4:30 —48. Surface scattering studies of gold nanocluster chemistry.
C. B. Mullins
Section E
Javits Convention Center -- 1E09
S. K. Kumar, Presiding
D. Reichman and D. A. Vanden Bout, Organizers
1:30 —49. Unified classical and quantum theory of structural glasses.
P. G. Wolynes
2:10 —50. To move or not to move, and in what direction: The essentials
of glass formers. D. Chandler, J. P. Garrahan
2:50 —51. Dynamic heterogeneities, defects, and the non-topographic
view of glass transition phenomena. J. P. Garrahan, L. Berthier
3:10 —52. Dynamics of elementary excitations in supercooled liquids:
on the universality of relaxation time near the crossover temperature. U.
Mohanty
3:30 — Intermission.
3:50 —53. Dynamic transition in glass-forming liquids and proteins.
A. Sokolov
4:30 —54. Glassy Kinetics in Protein Folding. J. Wang
Cosponsored with CHED
Section A
Javits Convention Center -- 1E06
G. A. Weiss, Presiding
J. G. Saven and E. T. Boder, Organizers
8:30 —55. Computation driven directed evolution of a beta-lactamase.
V. W. Cornish, S. Goldberg, D. Sengupta, B. Gherman, R. A. Friesner
9:10 —56. Dissecting molecular recognition with phage-displayed protein
libraries. G. A. Weiss, K. Sato, P. Tam, K. Murase, S. K. Avrantinis
9:50 —57. Novel diversity for the creation of protein function. M.
Ostermeier
10:30 — Intermission.
10:50 —58. Computational and experimental analysis of DNA shuffling.
N. Maheshri, D. V. Schaffer
Section B
Javits Convention Center -- 1E08
Cosponsored with COMP
R. J. D. Miller, Presiding
M. T. Zanni and P. A. Anfinrud, Organizers
8:30 —59. Nonlinear optical molecular imaging. R. D. Schaller,
K. P. Knutsen, L. F. Lee, J. C. Johnson, R. J. Saykally
9:10 —60. Nonlinear laser microscopies and spectroscopies of the molecular
dynamics of life. W. W. Webb
9:50 —61. Coherent anti-Stokes Raman scattering (CARS) microscopy:
Cellular imaging with vibrational contrast. E. O. Potma, J. Cheng,
X. Nan, X. S. Xie
10:10 —62. Simultaneous force and fluorescence dynamics of single
antigen-antibody pairs. W. F. Heinz, P. Yim, C. Daeron, L. S. Goldner
10:30 — Intermission.
10:50 —63. Femtosecond pulse shaping approaches to multiphoton imaging.
W. S. Warren, W. Wagner, P. Tian, T. Ye
11:30 —64. Approaches to infrared and visible reflectance spectroscopic
imaging. I. W. Levin, D. C. Fernandez, S. W. Huffman, K. J. Zuzak,
R. Bhargava
Section C
Javits Convention Center -- 1E07
Cosponsored with COLL
U. Wiesner, Presiding
T. P. Lodge and A. J. Liu, Organizers
8:30 —65. Supermolecular stereochemistry in liquid crystals. D.
M. Walba, E. Körblova, R. Shao, J. E. Maclennan, D. R. Link, M.
A. Glaser, D. A. Coleman, J. Fernsler, M. Nakata, N. A. Clark
9:10 —66. Liquid-crystalline phases of anisotropic inorganic Nanocrystals.
A. P. Alivisatos
9:50 —67. Tubelets: A new phospholipid tubule intermediate. B.
N. Thomas, B. K. Mishra
10:10 —68. Phase transitions and molecular detection in a lipid membrane-derivatized
colloid. M. M. Baksh, M. Jaros, J. T. Groves
10:30 — Intermission.
10:50 —69. Geometric approach to self-assembly. R. D. Kamien
11:30 —70. Nematic-isotropic transition in liquid crystalline elastomers.
B. R. Ratna, J. V. Selinger, J. Naciri, A. Srinivasan, J. Kim
Section D
Javits Convention Center -- 1E10
C. T. Campbell, Presiding
H. Metiu and D. W. Goodman, Organizers
8:30 —71. Influence of oxygen vacancies on surface and interface
reactions on the rutile TiO2(110) surface. F. Besenbacher,
R. Schaub, E. Wahlström, A. Rønnau, P. Thostrup, E. Lægsgaard
9:10 —72. Structure and reactivity of metal clusters at oxide surfaces
characterized by time-resolved DXAFS and STM. Y. Iwasawa, K. Fukui,
S. Takakusagi, A. Suzuki, M. Nomura
9:50 —73. Structures and complexes of size-selected silver clusters.
M. Moskovits, T. Haslett, K. Bosnick
10:30 — Intermission.
10:50 —74. The structure of Au in Au/titania catalysts, used in the
epoxidation of propene in H2/O2 mixtures. J. A. Moulijn,
A. Zwijnenburg, W. G. Sloof, M. W. J. Crajé, M. Makkee
11:30 —75. Shape, sintering and SERS from size-selected metal clusters
on oxide supports. S. K. Buratto
Section E
Javits Convention Center -- 1E11
D. A. Vanden Bout, Presiding
D. Reichman and D. A. Vanden Bout, Organizers
8:30 —76. Phase transition of reaction dynamics in glassy environment.
J. Sung, R. J. Silbey
8:50 —77. Effects of dynamical heterogeneity on translational diffusion
and single-molecule studies in glass forming liquids. Y. Jung, D. Chandler,
J. P. Garrahan
9:10 —78. Self-diffusion near Tg in single component glass formers.
M. D. Ediger, S. Swallen
9:50 —79. Single-particle dynamics in deeply supercooled liquids.
J. T. Fourkas, T. J. Kempa, R. A. Farrer, R. M. Dickson
10:30 — Intermission.
10:50 —80. Quenching-in of different high T complexities of glassformers
for leisurely study at lower temperatures. C. A. Angell, Y. Yue, L.
Wang, J. R. D. Copley, S. Borick, S. Mossa
11:30 —81. Anatomy of a string: Correlated particle motion in simulated
supercooled liquids. S. C. Glotzer, Y. Gebremichael, M. Vogel, M. Bergroth
Cosponsored with CHED
Section A
Javits Convention Center -- 1E06
E. T. Boder, Presiding
J. G. Saven and E. T. Boder, Organizers
1:30 —82. Evolutionary perspectives on protein folding, structure,
and thermodynamics. R. A. Goldstein
2:10 —83. Protein building blocks for recombination. Z. Wang
2:50 —84. Exploring sequence space by structure-guided recombination.
J. J. Silberg, M. M. Meyer, C. R. Otey, F. H. Arnold
3:30 — Intermission.
3:50 —85. Focused saturation mutagenesis for antibody affinity maturation.
K. D. Wittrup, K. Midelfort, S. Lippow, B. A. Kellogg, B. Tidor
4:30 —86. Evolution and mis-evolution of antibodies in the immune
system. M. W. Deem, J. Park
Section B
Javits Convention Center -- 1E08
T. L. Windus, Presiding
A. I. Krylov and M. S. Gordon, Organizers
1:30 —87. Doing chemistry with MCSCF wavefunctions. M. W. Schmidt
2:10 —88. Assessing quantum chemical methods for bond breaking: Single-reference,
multi-reference, and minimalist models. C. D. Sherrill
2:50 —89. Direct CI and MCSCF method for multiple active spaces with
variable occupations. J. Ivanic
3:30 — Intermission.
3:50 —90. String product space self-consistent field method and second-order
perturbation theory. H. Nakano
4:30 —91. Large full valence spaces without configurational deadwood.
L. Bytautas, K. Ruedenberg
Section C
Javits Convention Center -- 1E07
Cosponsored with COMP
D. Leckband, Presiding
M. T. Zanni and P. A. Anfinrud, Organizers
1:30 —92. Imaging, spectroscopy and dynamics of single biomolecules:
From in vitro to in vivo studies. X. S. Xie
2:10 —93. What can we learn about protein folding from single-molecule
FRET trajectories? G. Haran, E. Rhoades, M. Cohen
2:50 —94. Emerging frontiers in single-molecule fluorescence imaging.
W. E. Moerner, M. Vrljic, S. Nishimura, H. M. McConnell, K. A. Willets,
R. J. Twieg
3:30 — Intermission.
3:50 —95. Single molecule protein folding. W. A. Eaton
4:30 —96. Single molecule fluorescence polarization for real-time
structural dynamics of macromolecules. Y. E. Goldman
Section D
Javits Convention Center -- 1E10
F. Besenbacher, Presiding
H. Metiu and D. W. Goodman, Organizers
1:30 —97. Clusters: Insights into surface reactions and catalyst
involving oxygen transfer processes. A. W. Castleman Jr.
2:10 —98. Infrared spectroscopy of size-selected cluster-adsorbate
complexes. M. A. Duncan Jr.
2:50 —99. Size-selected cluster models for nm-scale catalysts: Adsorption
& reactions in an atmospheric-pressure flow reactor. A. J. Leavitt, M.
G. Arredondo, W. T. Wallace, R. B. Wyrwas, R. L. Whetten
3:30 — Intermission.
3:50 —100. Infrared spectroscopy on size-selected gas-phase clusters
and cluster adducts. G. von Helden, A. Fielicke, G. Meijer
4:30 —101. Atomic-scale structure of RuS2 nanoclusters
from Ru3(CO)12 and S2 precursors. T.
Cai, Z. Song, G. Liu, J. A. Rodriguez, J. Hrbek
4:50 —102. Size-, packing density-, and shape-controlled nanocrystal-coated
nanotube fabrication using molecular recognition and conformation control
of sequenced peptides. I. A. Banerjee, L. Yu, H. Matsui
Section E
Javits Convention Center -- 1E09
G. Szamel, Presiding
D. Reichman and D. A. Vanden Bout, Organizers
1:30 —103. Fluctuating ages in glassy dynamics. L. F. Cugliandolo
2:10 —104. Emergence of glassy dynamics in a lattice model with constraints.
B. Chakraborty
2:50 —105. Slow-relaxation and non-hydrodynamic behavior. J. Witkoskie,
J. Wu, J. Cao
3:10 —106. L'evy distribution of single molecule line shape cumulants
in glasses. E. J. Barkai, Y. G. Vainer, L. Kador, R. J. Silbey
3:30 — Intermission.
3:50 —107. Nanoscale noise in glass. N. Israeloff
4:30 —108. Dynamically selective heating in viscous liquids. R.
Richert, K. R. Jeffrey, K. Duvvuri
Cosponsored with CHED
Section A
Javits Convention Center -- North Pavillion
J. L. Skinner, Organizer
8:00 - 10:00
223, 224, 225, 228, 231, 235, 237, 238, 239, 248, 252, 261, 265, 267, 269, 271, 273, 274, 275, 277, 278, 279, 283, 284, 285, 286, 287, 288, 298, 300, 303, 305, 308, 309, 311, 314, 315, 316, 318, 321, 322, 329, 332, 333, 334, 339, 342, 343, 344, 346, 347, 348, 352, 353, 356, 358, 389, 390, 395, 397, 398, 400, 406, 407, 409, 411, 414, 417, 427, 429.
Section A
Javits Convention Center -- 1E06
Cosponsored with COMP
X. S. Xie, Presiding
M. T. Zanni and P. A. Anfinrud, Organizers
8:30 —109. Single molecule studies of complex bio-molecular systems.
S. Chu
9:10 —110. Single protein mechanics. J. M. Fernandez
9:50 —111. Novel protein binding mechanisms determined by force measurements.
D. E. Leckband
10:30 — Intermission.
10:50 —112. Theory and single molecule experiments. I. Gopich, G.
Hummer, A. Szabo
11:30 —113. Single-molecule protein recognition and reaction dynamics.
H. P. Lu
Section B
Javits Convention Center -- 1E08
A. I. Krylov, Presiding
M. S. Gordon and A. I. Krylov, Organizers
8:30 —114. Equation of motion coupled-cluster methods and multireference
issues. J. F. Stanton
9:10 —115. Describing new chemistry by the spin-flip method: Electronic
structure and thermochemistry of the dehydro-meta-xylylene triradical. L.
V. Slipchenko, A. I. Krylov
9:50 —116. Single- and multi-reference coupled-cluster methods for
quasidegenerate electronic states and bond breaking. P. Piecuch, K.
Kowalski, I. S. O. Pimienta, P. Fan, M. J. McGuire
10:30 — Intermission.
10:50 —117. Breaking bonds perturbatively. S. R. Gwaltney
11:30 —118. New class of noniterative energy corrections to coupled-cluster
energies for excited electronic states. K. Kowalski, P. Piecuch
Section C
Javits Convention Center -- 1E07
Cosponsored with COLL
T. P. Lodge, Presiding
A. J. Liu and T. P. Lodge, Organizers
8:30 —119. Nanostructuring of polymer materials by reactive blending.
L. Leibler, H. Pernot, S. Girault, F. Court, M. Baumert
9:10 —120. Self-assembly and dispersion of amphiphilic diblock copolymers.
V. Ponsinet, D. Bendejacq, S. Rivillon
9:50 —121. Self-assembly, static and dynamic properties of polymer
vesicles: a coarse grain molecular dynamics simulation study. G. Srinivas,
J. C. Shelley, D. Discher, M. L. Klein
10:10 —122. Network formation in ABC block copolymers. E. W. Cochran,
F. S. Bates
10:30 — Intermission.
10:50 —123. Environmentally responsive materials constructed via copolypeptide
molecule folding and self-assembly. D. J. Pochan
11:30 —124. Block copolymer-ceramic thin films. U. Wiesner
Section D
Javits Convention Center -- 1E10
D. M. Bartels, Presiding
S. E. Bradforth and D. M. Bartels, Organizers
8:30 —125. Electron tunneling resonances in water: signature of
conduction band states? A. Nitzan
9:10 —126. Using photoelectron spectroscopy of hydrated electron clusters
to characterize the conduction band of bulk water. J. V. Coe, S. M.
Williams, J. Eaton, S. Arnold, K. H. Bowen Jr.
9:50 —127. Population-modulated electron attachment spectroscopy:
A new way to measure size-selective properties of neutral clusters. M.
Johnson
10:10 —128. High-pressure index of refraction measurements as a probe
of electronic band structure. M. R. Furlanetto, R. J. Hemley
10:30 — Intermission.
10:50 —129. Probing the conduction band of disordered atomic and molecular
solids with low energy electrons. L. Sanche
11:30 —130. Femtosecond studies of recombination dynamics in liquid
water. S. R. Keiding, J. Thøgersen, J. Larsen, D. Madsen, S.
K. Jensen
Section E
Javits Convention Center -- 1E09
U. Mohanty, Presiding
D. Reichman and D. A. Vanden Bout, Organizers
8:30 —131. Three-dimensional single molecule rotational and translational
diffusion in glassy state polymer films. R. M. Dickson, A. P. Bartko,
K. Xu
9:10 —132. Confocal microscopy and the colloidal glass transition.
E. R. Weeks, P. Habdas
9:50 —133. Colloidal glass transition: beyond the mode-coupling theory.
G. Szamel
10:10 —134. Supercooled fluids under shear: A mode coupling approach.
K. Miyazaki, R. Yamamoto, D. Reichman
10:30 — Intermission.
10:50 —135. Activated hopping and the glass transition in colloidal
suspensions and polymer melts. K. S. Schweizer, E. J. Saltzman
11:30 —136. Novel characterization of the distribution of glass transition
temperatures across polymer films: Impact of surfaces and polymer-substrate
interactions. J. M. Torkelson, C. J. Ellison
Section A
Javits Convention Center -- 1E06
B. J. Schwartz, Presiding
D. M. Bartels and S. E. Bradforth, Organizers
1:30 —137. Charge injection and transport in molecular organic
thin films: What this tells us about the energetics of organic semiconductors.
S. Forrest
2:10 —138. Modeling the consequences of disorder on the photophysics
of conjugated polymers: Do excitons and charges see the same disorder? D.
Yaron, M. Pasquinelli, L. A. Liu
2:50 —139. Interpolymer band dispersion in conjugated conducting polymers.
M. Kertesz, S. Yang, J. Huang
3:10 —140. Wavelength-resolved ultrafast pump-probe study of photoexcited
polaron dynamics in conductive polyaniline. J. Kim, S. Park, N. F.
Scherer
3:30 — Intermission.
3:50 —141. Spin polarization mechanisms and optical properties of
excess electrons in TiO2 nanoparticles. T. Rajh, Z. Saponjic, D. M.
Bartels, N. M. Dimitrijevic
4:30 —142. Conductivity in disordered solids: What can THz spectroscopy
tell us? G. M. Turner, M. C. Beard, C. A. Schmuttenmaer
Section B
Javits Convention Center -- 1E08
C. D. Sherrill, Presiding
A. I. Krylov and M. S. Gordon, Organizers
1:30 —143. Coupled-cluster methods and their applications to energetic
molecules. R. J. Bartlett, S. Fau, M. Musial, A. Perera
2:10 —144. Multireference coupled cluster methods and local correlation.
M. Nooijen, A. Auer
2:50 —145. Fast methods for electron correlation. M. Head-Gordon
3:30 — Intermission.
3:50 —146. Local coupled cluster methods for molecular response properties.
T. D. Crawford, N. J. Russ
4:30 —147. Equation-of-motion spin-flip coupled-cluster model with
single and double substitutions: Theory and application to sigma-pi diradicals.
S. V. Levchenko, A. I. Krylov
Section C
Javits Convention Center -- 1E07
Cosponsored with COLL
M. Muthukumar, Presiding
T. P. Lodge and A. J. Liu, Organizers
1:30 —148. Intermittent dynamics in aging colloidal gels. V.
Trappe, H. Bissig, L. Cipelletti
2:10 —149. Colloidal transport in holographic optical tweezer arrays.
D. G. Grier
2:50 —150. Multivalent mesoscale structures using DNA as a molecular
glue. C. M. Soto, B. R. Ratna
3:10 —151. Collective structure, gelation and elasticity in polymer-colloid
suspensions. K. S. Schweizer, Y. Chen, M. Fuchs, S. A. Shah, S. Ramakrishnan,
C. F. Zukoski
3:30 — Intermission.
3:50 —152. Long-lived metastable states in colloidal suspensions.
W. C. K. Poon
4:30 —153. Rearrangements of droplets and nonlinear rheology in dense
emulsions. D. J. Pine, E. Kohen
Section D
Javits Convention Center -- 1E10
J. A. Moulijn, Presiding
H. Metiu and D. W. Goodman, Organizers
1:30 —154. CO adsorption on TiO2-supported gold clusters.
A. Selloni
2:10 —155. Inelastic neutron scattering study of the species formed
in situ on reacting H2 and O2 over Au/TiO2
supported catalysts. J. Eckert, L. L. Daemen, C. Sivadinaryana, T.
V. Choudhary, D. W. Goodman
2:50 —156. Aspects of propylene epoxidation by gold clusters supported
on titania. H. Metiu, G. Mills, V. Shapovalev
3:10 —157. Mechanistic aspects of carbon nanotube nucleation and
growth by thermal and catalytic phenomena in condensed and uncondensed systems.
R. B. Little
3:30 — Intermission.
3:50 —158. A density functional theory study of CO oxidation on Au-based
catalysts. P. Hu
4:30 —159. Density functional study of the selective epoxidation
of propene on gold clusters supported on titania. S. Chrétien,
G. Mills, H. Metiu
Section E
Javits Convention Center -- 1E09
J. B. Anderson, Presiding
S. M. Rothstein and J. B. Anderson, Organizers
1:30 —160. Fermion Monte Carlo calculations of the electronic structure
of first row dimers. M. H. Kalos, R. Q. Hood
2:10 —161. Analysis of wavefunctions by Monte Carlo methods. H.
Flad
2:50 —162. Trial wave function construction and the nodes of trial
and exact wave functions in quantum Monte Carlo. D. Bressanini
3:30 — Intermission.
3:50 —163. Direct calculation of excited state energies by spectral
evolution Monte Carlo. P. Huang, F. Paesani, K. B. Whaley
4:30 —164. Automated histogram filtering approach to optimize wave
functions for use in Monte Carlo simulations. S. Larrass, H. L. Gordon, S.
M. Rothstein
4:50 —165. Optimization of quantum Monte Carlo trial wave functions
by energy minimization. D. G. Prendergast
Section A
Javits Convention Center -- 1E06
Cosponsored with COMP
R. J. Saykally, Presiding
M. T. Zanni and P. A. Anfinrud, Organizers
8:30 —166. Multiple pulse coherent vibrational spectroscopy of
peptides. S. Mukamel, D. Abramavicius, A. M. Moran, J. Dreyer, R.
Venkatramani, W. Zhuang
9:10 —167. Multidimensional dual frequency infrared analogues of
NMR: Applications to peptides and isotopomers of secondary structures. I.
Rubtsov, J. Wang, C. fang, Y. S. Kim, A. K. Charnley, A. B. Smith III, S.
M. Decatur, R. Hochstrasser
9:50 —168. Femtosecond stimulated Raman spectroscopy of biophysical
structural dynamics. R. A. Mathies, D. W. McCamant, P. Kukura
10:10 —169. Relating vibrational couplings and dynamics to biomolecular
structure using 2D IR spectroscopy. M. T. Zanni, A. Krummel, P. Mukherjee,
B. Van Devener
10:30 — Intermission.
10:50 —170. Protein functions and the quantum conundrum. R. J.
D. Miller
11:30 —171. Single molecule measurement of photo-altered protein stability.
N. F. Scherer
Section B
Javits Convention Center -- 1E08
P. F. Barbara, Presiding
D. M. Bartels and S. E. Bradforth, Organizers
8:30 —172. Role of defect configuration in the excitation and ionization
of condensed water. T. M. Orlando
9:10 —173. Excited states of solvated electrons. P. J. Rossky
9:50 —174. Probing ionization in liquid water with 25fs resolution.
A. Jailaubekov, S. E. Bradforth
10:10 —175. Generation and thermalization of electrons in the liquid
water conduction band. R. A. Crowell, R. Lian, I. Shkrob, D. Oulianov
10:30 — Intermission.
10:50 —176. Localized electrons in polar liquids and molten alkali
metal-alkali halides: A femtosecond study. A. N. Unterreiner, H. Brands,
S. Dogel, W. Freyland, H. Hippler, J. Lindner, D. Nattland, C. Nese, P. Voehringer
11:30 —177. Excess electrons in "other liquids". I. Shkrob
Section C
Javits Convention Center -- 1E07
Cosponsored with COLL
A. J. Liu, Presiding
T. P. Lodge and A. J. Liu, Organizers
8:30 —178. Computer simulations of polyelectrolyte solutions. A.
Dobrynin
9:10 —179. Phase behavior of polyelectrolyte solutions. M. Muthukumar
9:50 —180. Preferential interaction coefficient of polyelectrolytes.
U. Mohanty
10:10 —181. Hydrogen bonding structure and dynamics of water at the
DMPC lipid bilayer surface from a molecular dynamics simulation. C. F.
Lopez, S. O. Nielsen, M. L. Klein, P. B. Moore
10:30 — Intermission.
10:50 —182. Phase diagram for complexation of DNA with positive colloids
or polymers. B. I. Shklovskii
11:30 —183. Complex behavior of simple ions near biological polyelectrolytes.
G. Wong
Section D
Javits Convention Center -- 1E10
U. Heiz, Presiding
H. Metiu and D. W. Goodman, Organizers
8:30 —184. Model Ir and Pd catalysts by cluster ion deposition.
S. L. Anderson, S. Lee, M. Aizawa
9:10 —185. DFT calculations on the formation of benzene from acetylene
on small iron clusters. D. R. Salahub, S. Chretien
9:50 —186. Nanoscale deposition of platinum on alumina. A. M.
Rappe, Y. Yourdshahyan, V. R. Cooper, I. Grinberg
10:30 — Intermission.
10:50 —187. First principles studies on nanoparticle gold catalysis.
N. Lopez, J. K. Norskov
11:30 —188. Surface deposition of polymetallic clusters in helium
droplets. V. Mozhayskiy, M. N. Slipchenko, V. K. Adamchuk, B. E. Koel, A.
F. Vilesov
11:50 —189. Characterization of supported nanoclusters at realistic
reaction conditions. D. W. Goodman
Section E
Javits Convention Center -- 1E09
S. M. Rothstein, Presiding
J. B. Anderson and S. M. Rothstein, Organizers
8:30 —190. Benchmark quantum Monte Carlo calculations. J. C.
Grossman
9:10 —191. Linear scaling calculations of the local energy in QMC.
A. Lüchow
9:50 —192. Application of quantum Monte Carlo to molecular systems.
A. C. Kollias, A. Aspuru-Guzik, W. A. Lester Jr.
10:30 — Intermission.
10:50 —193. Zero-variance zero-bias principle for observables in
QMC: Application to forces. M. Caffarel, R. Assaraf
11:30 —194. Computing atomic forces in quantum Monte Carlo calculations.
A. M. Rappe, M. Mella, M. Casalegno
Section A
Javits Convention Center -- 1E06
Cosponsored with COMP
W. E. Moerner, Presiding
M. T. Zanni and P. A. Anfinrud, Organizers
1:30 —195. Unraveling the engineering principles of cell adhesion
proteins. V. Vogel
2:10 —196. DNA unbraiding by a single type II topoisomerase. D.
Bensimon, G. Charvin, V. Croquette
2:50 —197. Control of biomolecular function by nanocrystal antennas.
K. Hamad-Schifferli
3:30 — Intermission.
3:50 —198. Single-molecule dynamics of DNA recombination intermediates.
T. Ha
4:30 —199. Visualizing infection of individual influenza viruses.
X. Zhuang
Section B
Javits Convention Center -- 1E08
M. S. Gordon, Presiding
A. I. Krylov and M. S. Gordon, Organizers
1:30 —200. Breaking chemical bonds in molecules and crystals: Methods
and physical insight. E. A. Carter
2:10 —201. Bond breaking and formation in the reaction of acetylene
on the Si(100)-(2x1) surface. J. M. Rintelman, M. S. Gordon
2:50 —202. Theoretical studies of chemical reactions following electronic
excitation. G. M. Chaban
3:30 — Intermission.
3:50 —203. Investigation of hydrogen transfer reactions with the multiconfigurational
nuclear-electronic orbital method. S. Hammes-Schiffer, M. Pak, T.
Iordanov, S. P. Webb, C. Swalina
4:30 —204. Dissociation of oxygen and water at metal oxide surfaces:
Role of the surface and surrounding environment. A. M. Chaka, M. L.
Cafiero, C. A. Gonzàlez
Section C
Javits Convention Center -- 1E07
C. A. Schmuttenmaer, Presiding
D. M. Bartels and S. E. Bradforth, Organizers
1:30 —205. Excited state relaxation and dynamics in organic light
emitting diodes. E. Bittner
2:10 —206. Exciton and polaron dynamics in polymeric semiconductors:
The influence of interchain order. C. Silva, L. M. Herz, C. Daniel
2:50 —207. Photo-excitation in polyfluorene: Excitation density and
probe wavelength dependent ultrafast pump-probe measurements. Q. Xu,
D. Moses, A. J. Heeger
3:10 —208. Effects of aggregation and disorder on the electronic properties
of materials used to make organic LED’s. L. A. Peteanu, S. Wachsmann-Hogiu,
T. Smith, X. Wang, R. Schmehl
3:30 — Intermission.
3:50 —209. The roles of localized states in electron transfer between
molecular adsorbates and semiconductor nanoparticles. T. Lian, N.
A. Anderson, X. Ai, E. Hao
4:30 —210. Real-time atomistic simulation of the ultrafast photoinduced
electron transfer from molecular donors to the TiO2 Acceptor. O. V. Prezhdo,
W. Stier
Section D
Javits Convention Center -- 1E10
N. Lopez, Presiding
H. Metiu and D. W. Goodman, Organizers
1:30 —211. Sequential oxidation of metal clusters. P. Jena
2:10 —212. Investigating stored metal clusters. L. Schweikhard
2:50 —213. Size effects in the temperature-dependent magnetization
of iron clusters. K. Meiwes-Broer
3:30 — Intermission.
3:50 —214. Nano-faceted Re surface: Probe for size and structural
effects in catalytic chemistry. A. S. Y. Chan, H. Wang, J. E. Rowe,
T. E. Madey
4:10 —215. Probing of surface states with non-linear optical techniques.
A. Rosén, M. Andersson
Section E
Javits Convention Center -- 1E09
W. A. Lester Jr., Presiding
J. B. Anderson and S. M. Rothstein, Organizers
1:30 —216. Number of excited states of small helium clusters. P.
Nightingale
2:10 —217. A "shake'n'see" DMC approach to the study of structure
and stability of small protonated water clusters. M. Mella, D. C.
Clary
2:50 —218. HF and HCl dimers in small helium clusters: Vibration-tunneling
dynamics in a quantum environment. Z. Bacic, H. Jiang, J. W. Moskowitz,
A. Sarsa, K. E. Schmidt
3:10 —219. Towards a universal potential for water. N. Goldman,
C. J. Leforestier, R. J. Saykally
3:30 — Intermission.
3:50 —220. Quantum Monte Carlo descriptions of molecular interactions
relevant to biopolymers. S. Tanaka
4:30 —221. CH3OH - H2O and CH3CH2OH
- H2O complexes: A quantum Monte Carlo study of solvation effects.
J. W. Moskowitz, H. Jiang, Z. Bacic, A. Sarsa, K. E. Schmidt
Section A
Javits Convention Center -- North Pavillion
J. L. Skinner, Organizer
7:30 - 10:00
222. A novel variable transformation approach for enhancing conformational
sampling in complex systems. P. Minary, G. Martyna, M. E. Tuckerman
223. Ab initio molecular dynamics study of the E2 and Sn2 reaction
between X- + CH3CH2Y. B. Ensing, F. L. Gervasio, A. Laio, M. Parrinello,
M. L. Klein
224. Computer aided implementation of many-body methods: the tensor
contraction engine. G. Baumgartner, D. Cociorva, A. Bibireata, X. Gao, S.
Krishnamoorthy, S. Krishnan, C. Lam, Q. Lu, A. Sibiryakov, R. M. Pitzer,
P. Sadayappan, D. E. Bernholdt, V. Choppella, S. Hirata, J. Ramanujam,
M. Nooijen, A. Auer
225. Cooperativity in amide hydrogen bonding chains. A comparison
between vibrational coupling through hydrogen bonds and covalent bonds. Implications
for peptide vibrational spectra. J. J. Dannenberg, N. Kobko
226. Development of energy density analysis and its applications.
T. Baba, Y. Kawamura, H. Nakai
227. Diffusion quantum Monte Carlo studies of (H2)n clusters: a comparison
of second- and fourth-order propagators. B. Yang, R. J. Hinde
228. Electron Propagator Theory calculation of
photoionization intensities. G. D. M. Seabra, J. V. Ortiz, I. G. Kaplan,
V. G. Zakrzewski
229. Empirical approaches to chemical bonding with bond-order potentials.
S. J. Stuart
230. Fermion Monte Carlo calculations of atomic and molecular systems.
A. Aspuru-Guzik, W. A. Lester Jr., M. H. Kalos
231. Growing potential energy surfaces: The interface
of Grow and GAMESS. H. Netzloff, M. A. Collins, M. S. Gordon
232. H2+ in the old quantum theory. S. K.
Knudson, C. W. Crawford, A. V. Durden
233. Highly excited vibrations of formaldehyde: Iterative solutions
with energy selected basis (ESB). H. Lee, J. C. Light
234. How important are van der Waals parameters in hybrid QM/MM simulations?
D. Riccardi, Q. Cui
235. Innovative method for large scale simulations
of gas phase reactions. M. R. Salazar
236. Linear-scaling time-dependent density-functional theory. C.
Y. Yam, S. Yokojima, G. Chen
237. Model for the formation and breaking of bonds
in halogen reactions. H. O. bello
238. Molecular dynamics with quantum transitions
for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions.
S. Y. Kim, S. Hammes-Schiffer
239. Molecular orbital calculations of water clusters
on counterpoise-corrected potential energy surfaces. J. J. Dannenberg, R.
Wieczorek, L. Haskamp
240. MP2 based effective fragment potential method. J. Song,
M. S. Gordon
241. New algorithm for the rapid computation of molecular integrals:
elementary basis algorithm. M. Kobayashi, H. Nakai
242. New methods for simulating supermolecular complexes at multiple
resolutions scales and multiple length scales. J. Ma
243. Numerical assesment of the ab initio NOMO theory. K. Sodeyama,
H. Nakai
244. Parallelized staged simulation and excess solvation free energy
calculation. Y. Deng, B. Roux
245. Practical implementation of the flexible effective fragment
QM/MM method for modeling chemical reactions in condensed phases. B. Grigorenko,
A. V. Nemukhin, I. A. Topol, S. K. Burt
246. Quantum Drude model for atomic and molecular polarizabilities.
T. W. Whitfield, G. Martyna
247. Quasiparticle pictures of chemical bond formation. J. V.
Ortiz
248. Simple Gaussian model for the nonlocal kinetic
energy functional of electrons in density-functional theory. J. Chai,
J. D. Weeks
249. Spin-orbit effects on the potential energy functions of mercury
and halogen containing species. B. C. Shepler, N. B. Balabanov, K.
A. Peterson
250. The role of exact exchange and correlation functionals in chemical
reactions. M. L. Cafiero, C. Gonzalez
251. Toward a one-electron density matrix functional theory. J.
M. Herbert, J. E. Harriman
252. Treatment of electron-proton correlation in
the multiconfigurational nuclear-electronic orbital method. M. Pak,
S. Hammes-Schiffer
253. Using compound model chemistries in ONIOM. T. Vreven,
K. Morokuma, S. Zhong, G. A. Petersson, M. J. Frisch
254. Zero variance principle for atoms and molecules. A. C. Kollias,
W. A. Lester Jr.
Section B
Javits Convention Center -- North Pavillion
J. L. Skinner, Organizer
7:30 - 10:00
255. A study of the reactions of O2 and H2 with small gold clusters.
S. A. Varganov, M. S. Gordon, R. M. Olson, H. Metiu, G. Mills
256. Absolute rate calculations of atom-transfer reactions. L.
G. Arnaut, S. J. Formosinho, M. Barroso
257. Anharmonicity in IR spectra of anion/water complexes. E.
M. Myshakin, W. H. Robertson, E. D. Diken, M. Johnson, K. D. Jordan
258. Atmospheric photochemistry via vibrational overtone absorption
of water clusters with atmospheric chromophores. V. Vaida
259. Atomic orbital polarization by DC slice imaging: S(1D2)
alignment in the photodissociation of ethylene sulfide and propylene sulfide.
S. K. Lee, D. Townsend, M. P. Minitti, A. G. Suits
260. Bonding in transition metal compounds: How important are near-degeneracy
effects? J. N. Harvey, F. R. Manby
261. Characterization of ions detected via ICP-MS.
E. A. McKinney, M. S. Gordon, R. S. Houk
262. ClOO van der Waals isomer: Low-spin open-shell/open-shell complex.
K. K. Irikura
263. Coherent control of vibrational excitations by ultrafast pulse
shaping. S. Malinovskaya, P. Berman, P. Bucksbaum
264. Determination of the gas phase heats of formation of cyclopentadienyl,
indenyl, and fluorenyl cations using mass spectroscopic techniques. A.
Fattahi, Z. Glasovac, M. Eckert-Maksic, S. R. Kass
265. Dissociation and isomerization of gas-phase
proton-bound cluster ions. P. M. Mayer, J. A. D. McCormack
266. Fe + SO2: Kinetic and DFT study. R. E. McClean,
L. Norris
267. Femtosecond dynamics of copper-ligand clusters.
M. S. Taylor, F. Muntean, A. B. McCoy, W. C. Lineberger
268. Gas-Phase DNMR study of the internal rotation in N-trifluoroacetylpyrrolidine.
C. Suárez, E. J. Nicholas, M. R. Bowman
269. Ground and low-lying excited states of difluorodiazirine.
R. R. Pandey, M. R. Hoffmann
270. Ground state molecular geometries of oxazoles with implicit
and explicit account for electron correlation. S. I. Kotelevskii, O. V.
Prezhdo
271. High-spin pathways towards accurate thermochemistry
for open-shell species. A. C. Cristian, A. I. Krylov
272. Hydrated complexes: atmospheric implications and spectroscopy.
K. J. Feierabend, V. Vaida, H. G. Kjaergaard, D. K. Havey
273. Kinetics and thermochemistry for dissociation
of chloromethanols and chemical activation reactions of OH and Cl with chloromethyl
radicals. H. Sun, J. W. Bozzelli
274. Kinetics of photochemical aerosol by laser
photolysis/laser scattering imaging. E. N. Chesnokov, S. N. Dubtsov,
L. N. Krasnoperov
275. Microwave spectroscopic investigation of HNO3-(H2O)2.
M. B. Craddock, C. S. Brauer, K. R. Leopold
276. Na D-line broadening in Na-He collisions: a model for brown
dwarf atmospheric absorption spectra. T. C. Lillestolen, R. J. Hinde
277. New mechanism of the gas drift occurring in
presence of an evanescent wave. M. A. Waxman (Vaksman)
278. Novel multi-pass cell for sensitive absorption
measurements. L. N. Krasnoperov
279. Optical fiber cavity ring-down spectroscopy.
P. B. Tarsa, P. Rabinowitz, K. K. Lehmann
280. Photodissociation of sulfur dioxide in the region of 222-234
nm. Y. Lei, E. Quiñones
281. Potential energy surfaces for reactions of mercury with halogens.
N. B. Balabanov, B. C. Shepler, K. A. Peterson
282. Proton-transfer reaction time-of-flight mass spectrometry. J.
A. Bradshaw, R. L. Whetten
283. Quantum chemical study of mechanism of L-ascorbic
acid reaction with molecular oxygen: An MNDO and experimental approach. K.
C. Rajanna, K. Channamallu, P. K. Saiprakash
284. Quantum-chemical and variational RRKM/ME study
of the mechanism and kinetics of the C6H5 + O2 reaction. I. V. Tokmakov,
A. M. Mebel, G. Kim, M. C. Lin
285. Reaction of O2+ with C9H12 (n-propylbenzene)
and C10H14 (n-butylbenzene) as a function of pressure and temperature: Rate
constants and collisional stabilization of the charge transfer product. A.
Fernandez, A. A. Viggiano, S. Williams, J. Troe
286. Reactions of O2, CO, and CO2 with Pt+ and
PtO+ and thermochemistry of platinum oxide cations. X. Zhang, P. B.
Armentrout
287. Reactions of peroxy radicals: calculations
of elementary reaction paths important to ignition of hydrocarbons, comparisons
with experiments. T. Barckholtz, J. W. Bozzelli, C. Chen
288. Resonance energies of the allyl cation and
allyl anion. J. M. Karty
289. Ring expansion and isomerization in 5-membered rings. Quantum
chemical and kinetics calculations. F. Dubnikova, A. Lifshitz
290. Self-recombination of the hyponitrite radical. G. Poskrebyshev,
S. V. Lymar
291. Size and isomer dependence of HF vibrational frequency shifts
in ArnHF clusters from diffusion Monte Carlo calculations on nonadditive
potential energy surfaces. H. Jiang, J. Hutson, Z. Bacic
292. Spectroscopic characterization of trans-perp HOONO. E. X.
J. Li, I. B. Pollack, I. M. Konen, M. I. Lester
293. Study of benzene-NH3 intermolecular potential-energy
surface. S. Lee, P. M. Felker
294. Study of the reaction of CH3CHO + Cl using LIF. Y. Gong,
V. I. Makarov, B. R. Weiner
295. The hyponitrite radical: Spectrum and thermodynamic properties.
G. Poskrebyshev, S. V. Lymar
296. Theoretical study of electron impact dissociation of water.
Z. Zhang, D. J. Haxton, T. N. Rescigno, C. W. McCurdy
297. Thermochemical properties of acetyl and ethyl hydroperoxides
and peroxyacetyl and peroxyethyl nitrite. J. Lee, J. W. Bozzelli
298. Thermochemistry, kinetics and pathway analysis
on atmospheric reactions of benzene. C. Chen, J. W. Bozzelli, S. Grebenkin,
L. Krasnoperov
299. Thermodynamic and kinetic analysis using ab initio calculations
of the allyl radical with O2 reaction system. J. Lee, J. W. Bozzelli
300. Ultrafast mid-IR induced diazomethane dissociation.
J. S. Yeston, L. Windhorn, T. Witte, D. Proch, M. Motzkus, W. Fuss,
K. L. Kompa, C. B. Moore
301. Using C-H vibrational overtone spectra to evaluate models of
C-H bond dissociation. R. L. Swofford, B. M. Ashcraft
302. UV absorption cross-sections of methyl substituted hydroxycyclohexadienyl
radicals. L. N. Krasnoperov, D. Johnson, R. Lesclaux
Section C
Javits Convention Center -- North Pavillion
J. L. Skinner, Organizer
7:30 - 10:00
303. A quantum solute in a classical solvent:
Classical and quantum Monte Carlo studies of Ar-H2 and Ar-D2 mixtures. J.
W. Mancillas
304. Aging in dispersive transport in disordered solids. E. J.
Barkai
305. Applications of time-resolved linear dichroism
spectroscopy: Solvent effects on the photophysics of excited charge transfer
complexes. D. Levy, B. R. Arnold
306. Characterization of high-pressure transformations of N2O4
by Raman, synchrotron Infrared spectroscopy and x-ray diffraction. Y.
Song, R. Hemley, H. Mao, D. Herschbach
307. Correlation of activity coefficients of organic electrolytes
. S. Perisanu
308. Dependence of the position of the maximum
and the shape of the J-band in the spectra of diluted solutions of cyanine
dyes on the structure of molecules. I. Struganova
309. Dramatic rate enhancements in ultrasonically
irradiated oxidation of alcohols, aldo and keto sugars by Ce(IV) in aqueous
acid media: A kinetic approach. K. C. Rajanna, K. Zaheeruddin, P.
K. Saiprakash
310. Electron transfer in supercritical xenon as studied by pulse
radiolysis. R. Holroyd, J. F. Wishart, M. Nishikawa, K. Itoh
311. Enthalpy-entropy compensation effect in liquid
crystals, alkanes and polymers used as chromatographic stationary phases.
M. Rogalski, E. Rogalska, H. Guermouche
312. Excited states of carotenoids studied by ultrafast multiple-pulse
transient absorption spectroscopy. E. Papagiannakis
313. High temperature thermodynamic properties of oxygen. L. Biolsi,
P. M. Holland, M. L. Biolsi
314. Imaging individual perylene tetramers using
AFM and scanning confocal microscopy. A. Chowdhury, P. Yan, D. M.
Adams
315. Magnetic field effect on the viscosity of
ion-solvent interactions in aqueous CoCl2 at different temperatures. S.
A. Ghauri, M. A. Khan, M. Afzal
316. Measurement of electron traps in molecular
solids by photodetachment. E. M. Hébert, P. Cloutier, L. Sanche
317. Medium-controlled intramolecular electron transfer at the single
molecule level. K. Ching, R. Liu, A. Chowdhury, L. Zang, D. M. Adams
318. Molecular and crystal orbital studies of organic crystal formation.
J. J. Dannenberg, A. Masunov
319. Partial bond breaking and bond making due to charge transfer
in condensed phase. M. Kertesz, J. Huang, G. Sun
320. Photo-induced electron transfer studies: Electron tunneling
by way of non-bonded contacts. M. Liu, D. H. Waldeck
321. Pseudo Jahn-Teller distortion in a porphyrin cation radical.
Comparison of high precision structural data at 20 K with DFT calculations.
J. Fajer, M. Renner, K. Barkigia, G. Wu
322. Quantum Monte Carlo studies of calcium doped helium droplets.
G. L. Warren Jr., R. J. Hinde
323. Reorientational dynamics of 2-aminopurine from fluorescence polarization
anisotropies. M. Barch, B. J. Lee, E. W. Castner Jr.
324. Single-molecule spectroscopy of intramolecular electron transfer
in donor-bridge-acceptor systems. R. Liu, L. Zang, M. W. Holman, D.
M. Adams
325. Solvation dynamics in ionic liquid systems. M. N. Kobrak
326. Solvent effects on Diels-Alder reactions. Application of the
three layers LSCF/MM/Continuum hybrid method. X. Assfeld, Y. Moreau
327. Solvent effects on the SN2 reaction – theory and application
of the DFT based effective fragment potential method. I. Adamovic,
M. S. Gordon
328. Spectroscopic characterization of short-lived intermediates:
A femtosecond transient absorbance study of MbCO in solution and in single
crystals. H. S. Cho, A. Smirnov, P. A. Anfinrud
329. Toward a universal potential for water. N. Goldman, C.
J. Leforestier, R. J. Saykally
330. Transition path sampling of the catalyzed dissociation of hydrogen
peroxide by iron(II) in water. B. Ensing, E. J. Baerends
331. Ultrafast studies of the CTTS band of the hydroxide ion in liquid
water. R. A. Crowell, R. Lian, I. Shkrob, D. M. Bartels
332. Unimolecular dissociation of aryl halide radical anions in organic
solvents studied by pulse radiolysis. N. Takeda, P. P. Poliakov, A.
R. Cook, J. R. Miller
333. VISION: A new inelastic neutron vibrational spectrometer for
SNS. B. S. Hudson
Section D
Javits Convention Center -- North Pavillion
J. L. Skinner, Organizer
7:30 - 10:00
334. Ab initio molecular dynamics studies on the mechanisms of
oxygen reduction on a Pt(111) surface. Y. Wang, P. B. Balbuena
335. Complex fluid interfaces at the nano-scale. R. C. Bell, H. Wang,
M. J. Iedema, J. P. Cowin
336. Degradation of functionalized alkanethiolate monolayers by 0
- 18 eV electrons. M. A. Huels, P. Dugal, L. Sanche
337. Electron impact vibrational and electronic excitation of H2O
physisorbed on thymine films. W. Cho, M. Michaud, L. Sanche
338. Electron-induced decomposition and reactivity of organohalides
co-adsorbed with water (ice). N. S. Faradzhev, C. C. Perry, D. O. Kusmierek,
D. H. Fairbrother, T. E. Madey
339. Erosion of surfaces in low earth orbit by atomic oxygen: KMC
simulation of graphite + O(3P). K. L. Kelly, J. C. Tully
340. H2S and C4H4S adsorption on
polycrystalline UO2. Q. Wu, M. N. Hedhili, B. V. Yakshinskiy,
T. Gouder, T. E. Madey
341. Hexadecanoic acid on graphite: A theoretical picture. T.
L. Werblowsky, G. W. Flynn, B. J. Berne
342. Investigation of lipid domain structure through physical methods
of perturbation and measurement. J. J. Heetderks, P. S. Weiss
343. Low-energy electron-stimulated transformations of thin water
films adsorbed on Pt(111). N. G. Petrik, G. A. Kimmel
344. Mediating electronic switching of single molecules using chemical
interactions. P. A. Lewis, C. E. Inman, J. M. Tour, J. E. Hutchison,
P. S. Weiss
345. Nanoscale structure and surface chemistry on Ir(210). W. Chen,
I. Ermanoski, T. E. Madey
346. Octadecanol oxidation to octadecanoic acid over Co3O4/SiO2 catalyst.
H. Zhuang, Y. Bi, T. Cheng, K. Zhen
347. Positive charging and discharge of solid Ar films induced by
low-energy electron bombardment. E. Vichnevetski, A. Bass, P. Cloutier,
L. Sanche
348. Probing polarity at liquid/liquid interfaces with cationic molecular
rulers. C. L. Beildeck, W. H. Steel, R. A. Walker
349. Production and characterization of thin polymeric coatings from
supercritical carbon dioxide solutions. E. M. Glebov, A. A. Chernov, Y. Li,
O. M. Usov, V. Stepanov, L. N. Krasnoperov
350. Radiation induced decomposition of SF6 on Ru(0001).
N. S. Faradzhev, B. V. Yakshinskiy, D. O. Kusmierek, T. E. Madey
351. Resolving the puzzle of haloalkane structures on graphite using
a theoretical approach. T. L. Werblowsky, G. W. Flynn, B. J. Berne
352. Salty liquid surfaces: How dissolved ions influence gas-liquid
interfacial reactions. A. H. Muenter, G. M. Nathanson
353. Scanning tunneling microscopy studies of chemistry on graphite
surfaces: Toward understanding PAH formation and soot particle growth. G.
M. Florio, T. Müller, K. T. Rim, G. W. Flynn
354. Single-molecule spectroscopy of electron transfer at semiconductor
interfaces. M. W. Holman, R. Liu, P. Yan, D. M. Adams
355. Solvent effect on the mobility and photostability of single molecules
encapsulated in a silica sol-gel thin film. K. Yokoyama, W. T. Yip
356. Surface chemistry of carbon nanotubes. S. Banerjee, S.
S. Wong
357. Surface system modeling by the energy density analysis. Y.
Kawamura, H. Nakai
358. Ultrafast electron solvation and localization at nitrile/Ag(111)
interfaces. P. Szymanski, K. J. Gaffney, A. D. Miller, S. Garret-Roe,
I. Bezel, C. B. Harris
359. Vibrational studies of the alkane/vapor interface and slow film
formation. O. Esenturk, R. A. Walker
Section E
Javits Convention Center -- North Pavillion
J. L. Skinner, Organizer
7:30 - 10:00
360. 2- and 3-dimentional assembly of shape-selected and surface-modified
Au nanoparticles: Nature of packing and its correlation to optical properties.
O. R. Miranda, T. S. Ahmadi
361. Computer simulations of clathrates (tertiarybutylammonium) at
very concentrations. R. L. Napoleon, P. B. Moore
362. Direct measurement of polymer segment orientation and distortion
in shear: Semi-dilute solution behaviour of a conjugated system. E. K.
Hill, Y. Wei, D. E. Dunstan
363. Effect of electrostatic interaction on single molecule mobility
within a silica sol-gel host. J. W. Gilliland, N. A. Garland, K. Yokoyama,
W. T. Yip
364. Electrophoretic and diffusion NMR as a method to study interactions
between ionic surfactant and non-ionic polymers. E. Pettersson, D.
Topgaard, P. Stilbs, O. Söderman
365. Enhanced infrared absorption of lipid bilayers supported on metallic
microarrays of subwavelength apertures. J. V. Coe, S. M. Williams,
K. R. Rodriguez, S. Kennedy, A. D. Stafford
366. Enhanced IR absorption of lipid bilayers supported on metallic
microarrays of subwavelength holes. K. R. Rodriguez, S. M. Williams,
S. Kennedy, A. D. Stafford, J. V. Coe
367. Formation of fullerene molecules from carbon nanotubes: A quantum
chemical molecular dynamics model study. G. Zheng, M. Elstner, S.
Irle, K. Morokuma
368. Fundamental tests of ab initio methods on organic-based charge
transfer crystals using inelastic neutron spectroscopy. J. A. Ciezak,
C. M. Brown, B. S. Hudson
369. Interparticle interactions and surface of nanoparticles of ã-Fe2O
3 and their thin films. T. S. Ahmadi, S. Sangamkar
370. Investigation of electron transfer dynamics between quantum
size particles and perylene dye molecules. J. choi, A. Chowdhury,
L. Zang, D. M. Adams
371. Ionic liquids as a potential high energy density material. D.
D. Zorn, M. S. Gordon
372. Ionic liquids: Composition effects on reactivity patterns and
solvation dynamics. A. M. Funston, J. F. Wishart, P. Neta, S. I. Lall,
R. Engel
373. Is NMR chemical shift constant in nanorings or nanotubes? A.
Kubo
374. Mechanistic aspects of carbon nanotube nucleation and growth.
R. B. Little
375. Molecular visualization: Kinematics and mass transport during
spreading of polymer drops. S. S. Sheiko, H. Xu, D. Shirvaniants,
K. L. Beers, K. Matyjaszewski
376. Nano-particles formation by rapid expansion of supercritical
solution. V. Stepanov, I. B. Elkina, L. N. Krasnoperov
377. Optical properties of luminescent layered semiconductor nanoparticles
in solution and films. G. K. Kasi, T. S. Ahmadi
378. Organometallic synthesis of TiO2 and HfO2
nanoparticles. J. Tang, M. Steigerwald, L. E. Brus
379. Photoluminescence of individual single-walled carbon nanotubes.
H. N. Pedrosa, A. Hartschuh, T. D. Krauss, L. Novotny
380. Photosynthetic biomimetic system based on inorganic TiO2 rods
embedded in nanoporous alumina membrane. C. S. Toh, E. J. Nemanick,
N. S. Lewis
381. Rapid charge injection and recombination in nanoparticles sensitized
with 1-carboxy and 2-carboxy azulene: Involvement of the short-lived S1 state.
C. V. Pagba, M. Myahkostupov, G. Zordan, P. Piotrowiak
382. Spectroscopic and dynamics studies of DCM encapsulated in mesoporous
materials MCM-41 and Y zeolite. H. Guo, X. Zhang, M. Aydin,
W. Xu, D. L. Akins
383. Spectroscopy and dynamics of energy-transfer in p-conjugated polyelectrolytes. E.
Atas, C. Tan, J. Takeda, K. S. Schanze, V. Kleiman
384. Synthesis and characterization of monodispersed 300 nm RDX nanoparticles.
L. M. Gomez, S. P. Hernandez, N. Mina, R. T. Lareau, R. T. Chamberlain,
M. E. Castro
385. Thermochemistry of 5,5 Buckytubes (SWNTs) vs length. K. R.
Rodriguez, S. M. Williams, M. A. Young, A. D. Stafford, S. R. Bishop,
U. K. Lincoln, J. V. Coe
386. Ultrafast electronic relaxation of single-walled carbon nanotubes.
L. Huang, H. N. Pedrosa, T. D. Krauss
387. Understanding the temperature dependence of charge-carrier mobilities
in organic polyacene crystals. R. Abrol, D. M. Newns, G. J. Martyna
388. Vibrational spectroscopy measurements on single gold nanoparticles.
B. Posada, S. P. Hernandez, J. Briano, R. Irizarry, Y. Ishikawa, M.
E. Castro
Section F
Javits Convention Center -- North Pavillion
J. L. Skinner, Organizer
7:30 - 10:00
389. N-methylacetamide studied theoretically in the gas
phase and aqueous solution. Y. A. Mantz, G. J. Martyna
390. A density functional theory study of the H-bonding in beta-sheet
peptide models. J. J. Dannenberg, R. Viswanathan, A. Asensio
391. Amyloid self-assembly studied using single molecule Brownian
motion spectroscopy. J. Giurleo, B. Strangfeld, H. Kim, J. Jung, Y.
Hou, D. S. Talaga
392. Aqueous photoionization threshold energy of 2’-deoxyguanosine.
G. A. Papadantonakis, R. Tranter, K. Brezinsky, Y. Yang, R. B. van
Breemen, P. R. LeBreton
393. Attenuated total internal reflection study in conformational
changes of Cytochrome c on fused silica surfaces. K. M. Gligorich,
S. A. Hocker, K. Brocksmith, M. Su, G. Hoops, Y. Cheng, S. Lin, H. Chang
394. Bond dissociations associated with GTP hydrolysis. T. L. Windus,
Y. Alexeev
395. Calculated vibrational circular dichroism of nucleic acid oligomers
utilizing DeVoe polarizability theory making use of DFT derived input parameters.
S. D. Ferber, D. S. Moore
396. Coherent control of cis/trans isomerization in rhodopsin. S.
C. Flores, V. Batista
397. Computational design of protein and gene libraries. W. Wang,
J. G. Saven
398. Computer guided design of functional synthetic foldamers: Ligand
recognition with phenylene-ethynylene hetero-oligomers. X. Fu, J.
G. Saven
399. Computer simulations of protein-polyelectrolyte complexes. J.
Jeon, A. Dobrynin
400. Cooperative hydrogen-bonding in adenine-thymine and guanine-cytosine
base pairs. Density functional theory and Møller-Plesset molecular
orbital studies. J. J. Dannenberg, A. Asensio, N. Kobko
401. Determining protein structural stability by infrared techniques.
J. S. Vrettos, C. W. Meuse
402. Dynamics of proton transfer in bacteriorhodopsin. Y. S. Lee,
M. Krauss
403. Excited state lifetimes of the N(7)H and N(9)H tautomers of
adenine and their methyl derivatives. P. M. Hare, B. Cohen, B. Kohler
404. Free radical-induced degradation of vesicle-encapsulated microtubules.
A. E. Counterman, T. G. D'Onofrio, P. S. Weiss
405. In situ detection of receptor oligomerization in immunological
synapse by contact area FRET. D. G. Sauder, V. Zarnitsyna, C. Zhu
406. In-situ AFM investigation of the remodeling and salt behavior
of chromatin. H. Wang, R. Bash, J. Yodh, G. L. Hager, D. Lohr, S.
M. Lindsay
407. Incoherent control of the photoactive yellow protein photocycle.
D. Larsen, M. Vengris, I. H. M. van Stokkum, M. A. van der Horst,
F. L. de Weerd, K. Hellingwerf, R. van Grondelle
408. Infrared reflection absoption spectroscopy (IRRAS) of b-amyloid Langmuir and Langmuir-Blodgett
films. J. Orbulescu, M. L. Patrick, C. Li, R. M. Leblanc
409. Intra- and inter-strand vibrational couplings of DNA studied
with 2D IR spectroscopy. A. Krummel, P. Mukherjee, B. Van Devener,
M. T. Zanni
410. Low-energy electron induced damage to thymidine. Y. Zheng,
J. R. Wagner, P. Cloutier, D. J. Hunting, L. Sanche
411. Molecular dynamics simulation of the lipid bilayer edge. F.
Y. Jiang, Y. Bouret, J. T. Kindt
412. Molecular dynamics simulations of layer-by-layer protein-polyelectrolyte
self assembly. V. Panchagnula, J. Jeon, J. F. Rusling, A. Dobrynin
413. Molecular dynamics studies of ion distributions around DNA duplexes
and duplex dimers and the connection to cooperative DNA melting in DNA-nanoparticle
aggregates. H. Long, G. C. Schatz
414. Molecular geometry of membrane-associating biomolecular complexes
using variable angle sample spinning (VASS) NMR. A. I. Kishore, J.
C. Amor, R. A. Kahn, J. H. Prestegard
415. Oxygen transfer in the oxygenation of camphor in P450cam. S.
D. Dalosto, V. S. Batista
416. Pauling triangle and proteins. D. Gurel, O. Gurel
417. Photophysics of DNA and RNA polymers studied by femtosecond pump-probe
spectroscopy. B. Kohler, C. E. Crespo-Hernandez
418. Precise two-photon absorption measurements of biomolecules using
femtosecond broadband pulses. S. Yamaguchi, T. Tahara
419. QM/MM calculations of the S0 and S1 energy surfaces in biomolecules:
Study of green fluorescent protein and visual rhodopsin. J. A. Gascon,
V. Batista
420. Real time observation of stochastic events of gene expression
in single living cells. J. Xiao, L. Cai, J. Markson, X. S.
Xie
421. Reconstitution of 5, 10-methenyltetrahydrofolate in E. coli
DNA photolyase to determine its structural role. C. Cecala, O. Sokolova,
K. Connell, Y. M. Gindt, J. P. M. Schelvis
422. Resonance raman studies of genetically modified reaction centers.
L. Chen, C. Kirmaier, D. Holten, D. F. Bocian
423. Role of the second chromophore in Escherichia coli DNA
photolyase. O. Sokolova, C. Cecala, M. Ramsey, Y. M. Gindt, J. P.
M. Schelvis
424. Single molecule studies of the conformational dependence of electron
transfer through peptides. H. Kim, Y. Issa, J. J. Jung, J. Giurleo,
Y. Hou, S. S. Isied, D. S. Talaga
425. Spectroscopic investigation of the mechanism of resistance of
Mycobacterium tuberculosis catalase-peroxidase KatG(S315T). S. Kapetanaki,
S. Chouchane, S. Girotto, S. Yu, R. S. Magliozzo, J. P. M. Schelvis
426. Substrate binding perturbs the properties of the flavin neutral
radical semiquinone in DNA photolyase. J. P. M. Schelvis, M. Ramsey,
S. Kapetanaki, Y. M. Gindt
427. Theory of single molecule spectroscopy of multichromophoric macromolecules
and its application to LH2 of purple bacteria. S. Jang, R. J. Silbey
428. Thermodynamic molecular switch controls chemical equilibrium
in biological systems: Why does the human body maintain a constant 37 degree
temperature? P. W. Chun
429. Two-dimensional correlation infrared spectroscopic study of N-methylacetamide
as a function of temperature. H. Huang, M. Serghei, M. M. Coleman,
P. C. Painter
430. Vibrational energy relaxation of "tailored'" hemes in myoglobin
following ligand photolysis supports energy funneling mechanism of heme "cooling".
L. Bu, J. E. Straub
Section A
Javits Convention Center -- 1E06
Cosponsored with COMP
K. Schulten, Presiding
M. T. Zanni and P. A. Anfinrud, Organizers
8:30 —431. Smaller but slower: Folding kinetics of a b-hairpin and a three-helix bundle.
F. Gai, W. F. DeGrado, Y. Zhu, D. Du
9:10 —432. Ligand dynamics and binding in myoglobin. G. U. Nienhaus
9:50 —433. Nature of structural inhomogeneities during folding of
a helix: Manifestation in IR. S. Gnanakaran, R. M. Hochstrasser, A.
E. Garcia
10:10 —434. Watching a protein as it functions with picosecond X-ray
crystallography. P. A. Anfinrud, F. Schotte, M. Wulff
10:30 — Intermission.
10:50 —435. Protein dynamics from computer simulations compared to
time-resolved X-ray crystallography. G. Hummer
11:30 —436. Crystal structures and molecular mechanism of a light-induced
signaling switch: the Phot-LOV1 domain. I. Schlichting, R. Fedorov,
E. Hartmann, T. Domratcheva, M. Fuhrmann, P. Hegemann
Section B
Javits Convention Center -- 1E08
T. D. Crawford, Presiding
A. I. Krylov and M. S. Gordon, Organizers
8:30 —437. From molecules to proteins: Possibilities for data and
algorithmic integration using HPC technologies. K. K. Baldridge
9:10 —438. Artificial intelligence for electronic structures: Automated
parallel implementations of configuration-interaction, coupled-cluster, and
many-body perturbation theories. S. Hirata
9:50 —439. Parallel multiconfigurational self-consistent field. G.
D. Fletcher
10:30 — Intermission.
10:50 —440. Bond dissociations associated with GTP hydrolysis. T.
L. Windus, Y. Alexeev, D. Dixon
11:30 —441. Analytic energy second derivatives for MCSCF wavefunctions:
Implementation and parallelization. T. J. Dudley, M. S. Gordon
Section C
Javits Convention Center -- 1E07
Cosponsored with COLL
A. J. Liu, Presiding
T. P. Lodge and A. J. Liu, Organizers
8:30 —442. Polyelectrolyte-surfactant complexes: phase diagrams
and novel microemulsions. H. H. Strey, M. J. Leonard, W. Wong
9:10 —443. Controlling the size of nanoscale toroidal DNA condensates
with static curvature and ionic strength. N. V. Hud, C. Conwell, I.
Vilfan
9:50 —444. Monte Carlo simulations of self-assembled polymers and
networks. J. T. Kindt, X. Lv, J. Ni
10:10 —445. Effect of mono- and multivalent salts on the interaction
between two charged rods. K. Lee, I. Borukhov, W. M. Gelbart, A. J.
Liu, M. J. Stevens
10:30 — Intermission.
10:50 —446. Osmotic force suppression of viral ejection. A. Evilevitch,
M. Castelnovo, L. Lavelle, C. M. Knobler, E. Raspaud, W. M. Gelbart
11:30 —447. Viral self-assembly as a thermodynamic process. R.
Bruinsma, J. Rudnick, W. M. Gelbart
Section D
Javits Convention Center -- 1E10
E. Bittner, Presiding
D. M. Bartels and S. E. Bradforth, Organizers
8:30 —448. S-state to conduction band spectrum of the hydrated
electron. P. F. Barbara, T. W. Kee, Y. J. Lee
9:10 —449. The role of dispersion in the interaction of excess electrons
with water clusters. K. D. Jordan
9:50 —450. Mapping the conduction band under CTTS Transitions: the
photodetachment quantum yield of sodide in THF. B. J. Schwartz, E.
R. Barthel, R. E. Larsen
10:30 — Intermission.
10:50 —451. Photoelectron spectroscopy of solute ions in water jets.
M. Faubel
11:30 —452. Electron Photodetachment from aqueous halide ions via
CTTS States and the bulk conduction band. X. Chen, J. A. Kloepfer, S.
E. Bradforth
11:50 —453. Conduction band in nonpolar fluids. R. A. Holroyd
Section E
Javits Convention Center -- 1E09
S. Tanaka, Presiding
J. B. Anderson and S. M. Rothstein, Organizers
8:30 —454. Linear scaling quantum Monte Carlo: Applications to
semiconductor nanomaterials. A. Williamson
9:10 —455. Electronic structure of systems with transition metals
by quantum Monte Carlo. L. Mitas, P. Sen, L. K. Wagner, J. Lee, M.
Bajdich
9:50 —456. Diffusion Monte Carlo studies of excitation energies in
solids and quantum dots. C. J. Umrigar
10:30 — Intermission.
10:50 —457. Diffusion quantum Monte Carlo studies of Wigner crystals.
R. J. Needs
11:30 —458. QMC computations for homogeneous and inhomogeneous jellium
systems. P. Ballone
Section A
Javits Convention Center -- 1E06
Cosponsored with COMP
G. Hummer, Presiding
M. T. Zanni and P. A. Anfinrud, Organizers
1:30 —459. Molecular dynamics simulation of bacteriorhodopsin's
photoisomerization using ab initio forces for the excited chromophore. K.
Schulten, S. Hayashi, E. Tajkhorshid
2:10 —460. Transport mechanism from crystal structures of seven states
in the bacteriorhodopsin photocycle. J. K. Lanyi
2:50 —461. Measurements of fluctuations in DNA structure on the nanosecond
to femtosecond time scales. M. A. Berg, D. Andreatta, C. J. Murphy,
R. S. Coleman, L. L. Pérez Lustres, S. A. Kovalenko, N. P. Ernsting
3:10 —462. New technique to detect energy and conformational changes
of proteins in time-domain. M. Terazima
3:30 — Intermission.
3:50 —463. Nanosecond time-resolved macromolecular crystallography:
blue light photoperception. K. Moffat, S. Crosson, S. Anderson
4:30 —464. Initial steps in biological signal generation: ultrafast
isomerization and structural changes in the photoactive yellow protein. M.
Groot, D. Larsen, K. Hellingwerf, R. Van Grondelle
Section B
Javits Convention Center -- 1E08
M. Nooijen, Presiding
A. I. Krylov and M. S. Gordon, Organizers
1:30 —465. Electron correlation treated using time-dependent approaches.
R. Baer, S. Yacobi, Y. Kurzweil
2:10 —466. Can density functional theory provide a reliable description
of bond making/breaking processes? E. Kraka, J. Gräfenstein,
D. Cremer
2:50 —467. The spin-flip approach within time-dependent density functional
theory. Y. Shao, A. I. Krylov, M. Head-Gordon
3:30 — Intermission.
3:50 —468. Excited states via linear response in DFT and HF free
of basis set error. R. J. H. Harrison, T. Yanai
4:30 —469. Bond-breaking in density functional theory. K. Burke,
M. Fuchs
Section C
Javits Convention Center -- 1E07
Cosponsored with COLL
H. H. Strey, Presiding
T. P. Lodge and A. J. Liu, Organizers
1:30 —470. Cell cytoskeletal actin-bundle assembly in-vitro. C.
R. Safinya, L. Hirst
2:10 —471. Force generation by polymerization of actin filaments.
J. A. Theriot
2:50 —472. Linker-assisted biopolymer aggregation. I. Borukhov,
R. Bruinsma, W. M. Gelbart, A. J. Liu
3:30 — Intermission.
3:50 —473. Programming colloidal interactions with DNA hybridization.
J. C. Crocker, A. J. Kim, P. Biancaniello
4:30 —474. Biophysical layers: elaboration of sensing surfaces using
hydrophobin. E. Rogalska, A. Walcarius, R. Rink, Y. Corvis
4:50 —475. Local friction and dynamics in aqueous poly(ethylene glycol)
solutions. B. J. Lee, E. G. Diken, E. W. Castner Jr.
Section D
Javits Convention Center -- 1E10
S. E. Bradforth, Presiding
D. M. Bartels and S. E. Bradforth, Organizers
1:30 —476. Transition from delocalized states of electrons at interfaces
to localized states. C. B. Harris
2:10 —477. Atomically detailed description of metal-dielectric interfaces:
The crossover from surface to bulk donducting properties. B. Space
2:30 —478. Electron-stimulated reactions at the interfaces of amorphous
solid water films driven by long-range energy transfer from the bulk. G.
A. Kimmel, N. G. Petrik
2:50 —479. Chemical dynamics of low energy electrons. S. M. Pimblott,
N. J. B. Green
3:30 — Intermission.
3:50 —480. Dynamics of photoinjected electrons in amorphous ice layers:
Localization, solvation and the conduction band. U. Bovensiepen, C.
Gahl, M. Wolf
4:30 —481. Probing electrical conductivity in liquids and solids
by THz time-domain spectroscopy. E. Knoesel, J. Shan, F. Wang, E. Hendry,
M. Bonn, T. F. Heinz
Section E
Javits Convention Center -- 1E09
K. B. Whaley, Presiding
J. B. Anderson and S. M. Rothstein, Organizers
1:30 —482. Quantum Monte Carlo study of photoactive molecules.
C. Filippi, F. Schautz, F. Buda
2:10 —483. Diffusion Monte Carlo approaches for studying the structure
of weakly bound complexes. A. B. McCoy
2:50 —484. Molecular thermochemistry via path integral Monte Carlo.
L. E. Fried, K. R. Glaesemann
3:10 —485. Simulations of impurity rotational dynamics in quantum
cryogenic solids. R. J. Hinde
3:30 — Intermission.
3:50 —486. Quantum Monte Carlo calculations of electronic structure
of large molecules: C20 and C60. J. B. Anderson
4:10 —487. Estimating Bohm's quantum potential via expectation modelling.
J. Maddox, E. Bittner
4:30 — Panel Discussion.