J. L. Skinner, Program Chair
Section A
Convention Center -- Room 283
Cosponsored with Division of Computers in Chemistry S. K. Gray, Organizer, Presiding H. Guo, Organizer
8:30 —1. Improved convergence of polynomial representations of Green's operators. D. J. Kouri, A. Vijay
9:10 —2. On harmonic inversion of cross-correlation functions by the filter diagonalization method. V. Mandelshtam
9:50 —3. Scalable iterative implementations of the boundary inhomogeneity approach to quantum scattering. D. Reignier, H. Zhang, S. C. Smith
10:30 — Intermission.
10:50 —4. Recent applications of iterative methods. E. M. Goldfield, Y. He, T. Lu, S. K. Gray
11:30 —5. Calculation of resonance emission spectra using a single Lanczos propagation method. D. Xu, R. Chen, D. Xie, H. Guo
11:50 —6. Effect of spectral range on the convergence of Lanczos eigenvalues. R. Chen, H. Guo
Section B
Convention Center -- Room 284
Cosponsored with Division of Computers in Chemistry M. P. Head-Gordon, Organizer, Presiding E. A. Carter, Organizer
8:30 —7. Linear scaling self-consistent-field theory: From molecules to materials. M. Challacombe
9:10 —8. Electronic structure studies of semiconductor surface chemistry. K. Raghavachari, M. D. Halls
9:50 —9. Combining plane waves and Gaussians in accurate molecular calculations. P. Pulay, L. Füsti-Molnár, J. Baker
10:30 — Intermission.
10:50 —10. Linear scaling quantum-chemistry methods for periodic systems: Applications to polymers, surfaces, and solids. G. E. Scuseria
11:30 —11. Linear scaling indirect diagonalization methods in density functional theory calculations. Y. Shao, C. Saravanan, M. Head-Gordon
11:50 —12. Data parallel computation of the exchange-correlation matrix. C. K. Gan, M. Challacombe
Section C
Convention Center -- Room 286
B. Bagchi, Presiding B. M. Ladanyi and M. Maroncelli, Organizers
8:30 —13. Coupling of environmental and electronic dynamics in excited-state relaxation. P. J. Rossky
9:10 —14. Experimental and theoretical studies of model two-electron systems in liquids. B. J. Schwartz
9:50 —15. Resonance Raman studies of solvent effects on second-order nonlinear optical chromophores. A. M. Kelley
10:10 —16. Migration lengths and reaction rates of the excited states of the hydrated electron. P. F. Barbara
10:30 — Intermission.
10:50 —17. Dynamics of charged-defect transport in water and methanol from ab initio molecular dynamics. M. E. Tuckerman
11:30 —18. New methods for the calculation of spectra and dynamics in condensed-phase quantum environments. D. Reichman
Section D
Convention Center -- Room 287
8:30 —19. Liquid-crystalline phases of anistropic inorganic nanocrystals. A. P. Alivisatos
9:10 —20. Seed-mediated growth approach to the synthesis of metallic nanorods and nanowires in aqueous solution. C. J. Murphy
9:50 —21. Synthesis and characterization of monodisperse transition-metal-oxide nanocrystals. T. Hyeon, J. Park, J. Joo, S. Kim
10:30 — Intermission.
10:50 —22. Metal nanoparticle formation in poly(aminohexyl-aminopropyl)silsesquioxane colloids. L. M. Bronstein, C. N. Linton, R. Karlinsey, E. Ashcraft, B. D. Stein, D. I. Svergun, M. B. Kozin, J. W. Zwanziger
11:10 —23. Nanoparticles, filaments, fibers, and treelike assemblies prepared by laser-vaporization-controlled condensation. M. S. El-Shall, V. M. Abdelsayed
11:30 —24. Laser-induced shape changes in metallodielectric concentric sphere nanoparticles. C. Aguirre, C. Radloff, C. E. Moran, N. J. Halas
11:50 —25. Update on Met-Cars: Production, structure, and spectroscopy. M. Lyn, T. Barauh, M. R. Pederson, A. W. Castleman Jr.
Section E
Convention Center -- Room 285
T. P. Softley, Presiding A. G. Suits and C. Ng, Organizers
8:30 —26. Two-photon photodissociation of NO through Rydberg levels in the 265–278-nm region: Spectra and photofragment angular distributions. P. L. Houston, B. R. Cosofret, H. M. Lambert
9:10 —27. H-atom product channel in the photodissociation of vinoxy radical via the B2A" state. J. Zhang
9:50 —28. Core-level photoemission spectroscopy: Kinetics of cluster formation during femtosecond laser ablation. E. Glover, G. Ackerman, R. Schoenlein
10:10 —29. DC slice imaging. D. Townsend, M. P. Minitti, A. G. Suits
10:30 — Intermission.
10:50 —30. High-resolution photofragmentation studies of hydride molecules and molecular ions. M. N. R. Ashfold
11:30 —31. Relativistic effects and intriguing photochemistry in H2Te. J. Underwood, D. Chastaing, S. Lee, P. Boothe, T. C. Flood, C. Wittig
Section A
Convention Center -- Room 283
1:30 —32. Applications of the SPAM iterative diagonalization method. R. Shepard, A. F. Wagner, M. Minkoff, Y. Zhou
2:10 —33. Iterative optimization approach to the calculation of orbital functionals in density functional theory. W. Yang, Q. Wu
2:50 —34. Large-scale multigrid simulations of novel materials and nanoscale devices. J. Bernholc
3:30 — Intermission.
3:50 —35. Efficient multiscale methods for solving the Kohn-Sham equations in real space. N. Wijesekera, G. Feng, T. L. Beck
4:30 —36. Multiresolution solution of an integral formulation of density functional theory. R. J. Harrison
4:50 —37. Ab initio linear scaling electronic structure. R. Baer, M. Head-Gordon, C. Saravanan, W. Z. Liang
Section B
Convention Center -- Room 284
G. E. Scuseria, Presiding M. P. Head-Gordon and E. A. Carter, Organizers
1:30 —38. The analog of Koopmans' theorem in DFT. E. J. Baerends
2:10 —39. Optimized effective potential made simple. J. P. Perdew, S. V. Kuemmel
2:50 —40. The importance of current in time-dependent density functional theory. K. Burke, N. T. Maitra, R. J. Magyar, E. Sim
3:30 — Intermission.
3:50 —41. Hartree-Fock calculations on plum pudding. P. M. W. Gill, S. N. Ghosh
4:30 —42. Kohn-Sham exact-exchange for atoms and clusters. S. V. Kuemmel, J. P. Perdew
4:50 —43. Current-dependent generalization of the Perdew-Burke-Ernzerhof functional: The degenerate term problem. S. N. Maximoff, M. Ernzerhof, G. E. Scuseria
Section C
Convention Center -- Room 286
J. Cao, Presiding B. M. Ladanyi and M. Maroncelli, Organizers
1:30 —44. Spectroscopy and dynamics of polarizable chromophores in molecular solvents. D. Matyushov
2:10 —45. Solvent dynamics in the excited-state evolution of transition-metal complexes. J. K. McCusker
2:30 —46.
Solvent control of intramolecular
electron-transfer rates. C. H. Londergan, C. P. Kubiak, M. Maroncelli
2:50 —47. Solvent influence on intramolecular charge transfer. S. M.
Harrel, G. M. Turner, M. C. Beard, C. A. Schmuttenmaer
3:30 — Intermission.
3:50 —48. Direct ultrafast probing of the local environment during dynamic events in solution. D. A. Blank, D. F. Underwood
4:10 —49. Resonance Raman spectroscopy as a tool for studying solvent dynamics. J. L. McHale, X. Zhao, J. A. Burt
4:30 —50. Long-lived solute rotational excitation in room-temperature liquids. A. C. Germaine Moskun, S. E. Bradforth
4:50 —51. Short-time dynamics of reaction kinetics. G. Goodyear
Section D
Convention Center -- Room 287
N. Halas and S. K. Buratto, Organizers
1:30 —52. PbSe quantum dots and quantum cubes. C. B. Murray, K. L. Stokes, K. Cho
2:10 —53. Dilute magnetic quantum dots. G. F. Strouse
2:50 —54. Formation and characterization of linear and branched nanoassemblies of gold nanoparticles on DNA scaffolds by electrostatic assembly in solution. M. G. Warner, E. W. Foster, J. E. Hutchison
3:10 —55. Multilayer structures of polyelectrolytes and nanoparticles based on layer-by-layer assembly and Langmuir-Blodgett deposition. G. M. Lowman, M. Berrettini, G. A. Khitrov, S. Nelson, G. F. Strouse, S. K. Buratto
3:30 — Intermission.
3:50 —56. Producing discrete and more complex nanoparticle arrangements using asymmetric branched DNA trimers. S. C. Williams, S. L. Goh, C. M. Micheel, D. Zanchet, W. J. Parak, D. Gerion, A. P. Alivisatos
4:10 —57. Mask-free passivative stamp lithography: Fabrication and optical properties of large-area periodic submicron metal structures. N. Halas, C. E. Moran, J. M. Steele, C. Radloff, C. Aguirre
Section E
Convention Center -- Room 285
E. R. Grant, Presiding A. G. Suits and C. Ng, Organizers
1:30 —58. A divertimento in thermochemistry: From photoionization spectroscopy of radicals to active tables. B. Ruscic
2:10 —59. Examining cation-potential energy surfaces using MATI and PIRI. P. M. Johnson, A. B. Burrill
2:50 —60. A new route to the dissociation energy of ionic and neutral HCl via lineshape analysis of single-rotational transitions. K. Weitzel, M. Michel, M. V. Korolkov
3:10 —61. Vacuum ultraviolet laser-pulsed field-ionization photoelectron spectroscopy of cis/trans-C2H2Cl2 and C2HCl3. H. Woo, K. C. Lau, J. Zhan, C. Ng, Y. Cheung, W. Li
3:30 — Intermission.
3:50 —62. Autoionization-detected infrared spectroscopy of bare molecular cations. A. Fujii
4:30 —63. Mass-analyzed threshold ionization spectroscopy of selected aromatic molecules: Isotopomers, rotamers, and structural isomers. W. Tzeng
Section A
Convention Center -- Room 283
R. Chen, Presiding H. Guo and S. K. Gray, Organizers
8:30 —64. A two-grid Maxwell wavepacket approach for photonic crystals. D. Neuhauser, R. Baer
9:10 —65. Calculation of highly excited vibrational states: Use of the Davidson algorithm. F. Ribeiro, C. Iung, C. J. Leforestier
9:50 —66. A preconditioned projection method for the numerical solution of large-scale eigenvalue problems. R. Lehoucq, J. S. Warsa
10:30 — Intermission.
10:50 —67. Two-layer Lanczos iterative diagonalization. H. Yu
11:30 —68. Theoretical and computational approaches for solving the coupled quantum/classical equations of motion in studies of reaction dynamics. A. B. McCoy, F. Chen
Section B
Convention Center -- Room 284
V. A. Rassolov, Presiding M. P. Head-Gordon and E. A. Carter, Organizers
8:30 —69. Electron correlation methodology from a basis set perspective. A. K. Wilson
9:10 —70. Assessing the performance of quantum chemical methods for bond breaking. C. D. Sherrill
9:50 —71. How diradicaloid is a stable diradical? Y. Jung, M. Head-Gordon
10:10 —72. Parallel analytic gradient implementation for open-shell perturbation theory using the distributed data interface. C. M. Aikens, M. S. Gordon
10:30 — Intermission.
10:50 —73. The computation of chiroptical properties by time-dependent density functional theory. T. Ziegler, J. Autschbach
11:30 —74. Predicted energetics, kinetics, and dynamics of dimethyl ether's low-temperature autoignition. A. Andersen, E. A. Carter
11:50 —75. Electronically excited states of CH2Cl: Rydberg-valence interactions and their effect on photodissociation yield. S. V. Levchenko, A. I. Krylov
Section C
Convention Center -- Room 286
Q. Cui, Organizer, Presiding C. Bustamante, Organizer
8:30 —76. Development of the concept of rotational catalysis by the ATP synthase. P. D. Boyer
9:10 —77. The rotary mechanism of ATP synthase. J. E. Walker
9:50 —78. How F1ATPase functions: Some insights from simulations. M. Karplus
10:30 — Intermission.
10:50 —79. Chemo-mechanical coupling in F1-ATPase revealed by single-molecule physiology. K. Kinosita Jr.
11:30 —80. Asymmetry in the binding site explains the observed pauses in the power-stroke of F1-ATPase. S. Sun
Section D
Convention Center -- Room 287
R. A. Walker, Presiding B. M. Ladanyi and M. Maroncelli, Organizers
8:30 —81. Solvation and rotation dynamics at liquid interfaces. K. B. Eisenthal, A. V. Benderskii, X. Shang
9:10 —82. Microscopic dynamics of liquid mixtures. J. T. Fourkas, A. Scodinu
9:30 —83. Diffusional sampling of the energy landscape: Polar solvation dynamics in Zn(II)-substituted cytochrome c. S. Lampa-Pastirk, R. C. Lafuente, K. L. Dillman, E. A. Carson, K. R. Shelly, W. F. Beck
9:50 —84. Water dynamics in the hydration layer of biomolecules and self-assembly. B. Bagchi
10:30 — Intermission.
10:50 —85. Friction, dynamics, and length scales in hydrophilic polymers. E. W. Castner Jr., B. J. Lee, E. G. Diken, H. Shirota, M. DeRitter, P. P. Wiewior, J. W. Locasale
11:30 —86. Solvation dynamics in oligonucleotides. M. A. Berg, M. Somoza, D. V. Khudyakov, L. Gearheart, R. S. Coleman, C. J. Murphy
Section E
Convention Center -- Room 285
N. Halas and S. K. Buratto, Organizers
8:30 —87. Nanoparticle optics: Single silver nanoparticles as chemical sensors. R. P. Van Duyne, A. D. McFarland
9:10 —88. Raman spectroscopy of single molecules using the help of gold and silver nanoparticles. K. Kneipp
9:50 —89. Nanoparticle surface-enhanced Raman spectroscopy as local probes of biomolecular properties. T. R. Huser, C. E. Talley, C. W. Hollars, S. M. Lane
10:30 — Intermission.
10:50 —90. Controlling the surface-enhanced Raman effect on nanoshells in a film geometry. J. B. Jackson, N. J. Halas
11:10 —91. Concentric nanoshells and hybridized plasmons. N. J. Halas, C. Radloff
11:30 —92. Tip-enhanced Raman spectroscopy from metal nanoclusters formed by nanosphere lithography. J. P. Schmidt, S. K. Buratto
Section F Convention Center -- Room 277D. M. Neumark, Presiding A. G. Suits and C. Ng, Organizers
8:30 —93. Coherent control of the photodissociation of vinyl chloride. V. Barge, A. Khachatrian, R. Billotto, J. C. Willig, L. Zhu, R. J. Gordon
9:10 —94. Photodissociation of CS2 as a function of wavelength: Vacuum ultraviolet state-selective ionization and velocity map imaging. W. M. Jackson, D. Xu, J. Huang
9:50 —95. Deflection and deceleration of hydrogen Rydberg molecules. T. P. Softley, S. Procter, Y. Yamakita, F. Merkt
10:10 —96. Photophysics of uracil and thymine bases in the gas phase. Y. He, C. Wu, W. Kong
10:30 — Intermission.
10:50 —97. UV photodissociation dynamics of atmospheric species using VUV detection. S. W. North
11:30 —98. VUV probing of ion-pair photodissociation. J. W. Hepburn, Q. Hu
J. T. Muckerman, Presiding H. Guo and S. K. Gray, Organizers
1:30 —99. Using contracted basis functions with a Lanczos eigensolver to compute vibrational levels of methane. T. Carrington Jr., X. Wang
2:10 —100. Lanczos algorithms and cross-correlation functions. H. O. Karlsson
2:50 —101. Reaction dynamics with the Gray-Balint-Kurti approach. C. Petrongolo, P. Defazio, S. K. Gray, F. Santoro
3:30 — Intermission.
3:50 —102. Preconditioning iterative quantum chemistry methods by exploiting the weak coupling of different length scales. S. Goedecker
4:30 —103. Time propagation of the density matrix for dissipative dynamics: Photodesorption by femtosecond pulses. D. A. Micha, A. Santana
Section B
Convention Center -- Room 284
A. I. Krylov, Presiding M. P. Head-Gordon and E. A. Carter, Organizers
1:30 —104. Exploring free-energy surfaces for biological systems. Q. Cui
2:10 —105. Incorporation of nuclear quantum effects in electronic structure calculations: Multiconfigurational nuclear-electronic orbital method. S. Hammes-Schiffer
2:50 —106. Using novel sampling, parallel computers, and new algorithms to advance ab initio molecular dynamics. G. Martyna
3:30 — Intermission.
3:50 —107. Toward charge transfer across QM/MM boundaries. T. J. Martínez, A. Toniolo, J. A. Morales, B. Levine
4:30 —108. Full vibrational averaging of computed NMR chemical shieldings. G. S. Harbison, Y. Kye, X. Zhao, C. Guo, X. Wu
4:50 —109. Toward the reliable computation of weak interactions in large chemical and biochemical systems with integrated quantum mechanical methods. G. S. Tschumper
Section C
Convention Center -- Room 286
S. Sun, Presiding Q. Cui and C. Bustamante, Organizers
1:30 —110. Energetics of the kinesin cycle. R. Cooke
2:10 —111. Mechanisms of kinesin motility. R. Fletterick
2:50 —112. Structure and dynamics of macromolecular machines revealed by signal processing of multiresolution data. W. Wriggers, Y. Cong, P. Chacón, J. Kovacs
3:30 — Intermission.
3:50 —113. New computational method for simulating large molecular complexes. J. Ma
4:30 —114. Stochastic models with waiting-time distributions for translocatory motor proteins. A. B. Kolomeisky, M. E. Fisher
Section D
Convention Center -- Room 287
J. Fourkas, Presiding B. M. Ladanyi and M. Maroncelli, Organizers
1:30 —115. Dynamics at polar liquid surfaces. I. Benjamin
2:10 —116. Understanding molecular interactions at liquid surfaces: Spectroscopy and simulations. G. L. Richmond
2:50 —117. Solvent polarity across liquid/liquid interfaces. R. A. Walker, W. H. Steel, C. Beildeck
3:10 —118. Spectroscopy and reactivity in nanoconfined solvents. W. H. Thompson
3:30 — Intermission.
3:50 —119. Spectroscopy and dynamics in nanobeakers. N. E. Levinger
4:30 —120. Vibrational energy relaxation of aqueous azide ion confined in reverse micelles. J. C. Owrutsky, Q. Zhong, A. P. Baronavski
4:50 —121. Hydrophobic and hydrophilic effects in confined systems. J. C. Rasaiah, A. Waghe, S. Vaitheeswaran, J. P. Noworyta, G. Hummer
Section E
Convention Center -- Room 285
N. Halas and S. K. Buratto, Organizers
1:30 —122. Relaxation dynamics of photogenerated electrons and holes in quantum dots and applications to photon conversion in quantum dot solar cells. A. J. Nozik, R. J. Ellingson, J. L. Blackburn, O. I. Micic, G. Rumbles
2:10 —123. Dynamics of dendrimer metal nanocomposites and metal nanoparticles. T. Goodson III
2:50 —124. Pseudopotential theory of electronic processes in colloidal CdSe quantum dots. M. Califano, A. Zunger
3:30 — Intermission.
3:50 —125. Probing interparticle interaction and doping in nanomaterials. J. Z. Zhang
4:30 —126. Spectroscopy and relaxation dynamics in GaSe nanoparticles. D. F. Kelley, V. Chikan
4:50 —127. Directed energy flows in engineered quantum dot assemblies. M. Achermann, J. A. Hollingsworth, M. A. Petruska, S. A. Crooker, V. I. Klimov
Section F Convention Center -- Room 277A. G. Suits and C. Ng, Organizers
1:30 —128. Complete two-electron spectra from photoionization of atoms and molecules. J. H. D. Eland
2:10 —129. Recent developments in vector correlation studies of dissociative photoionization of polyatomic molecules induced by VUV-polarized synchrotron radiation. D. Dowek, M. Lebech, J. C. Houver, R. R. Lucchese
2:50 —130. Wagging the dog: Mode specificity in vibrationally resolved polyatomic photoionization. E. D. Poliakoff
3:30 — Intermission.
3:50 —131. Multiple ionization of clusters by intense VUV radiation from a free-electron laser. T. Moeller
4:30 —132. Double-resonance studies of photoionization dynamics in small molecules. S. T. Pratt
J. L. Skinner, Organizer
8:00 - 10:00
242, 257-259, 262, 264-266, 271, 274-276, 278-279, 283, 285-286, 289-290, 292, 297, 300, 302-304, 313, 315, 320-321, 326, 328-329, 342, 347, 349, 353-354, 370, 373, 381, 383, 386-389, 395, 398-401, 405, 408-409, 413-415, 417-418, 421, 427, 430, 433, 437, 439, 442, 444, 450, 455-457, 460-461, 465. See subsequent listings.
Section A
Convention Center -- Room 282
H. Guo, Organizer, Presiding S. K. Gray, Organizer
8:30 —133. Molecular vibrations: Iterative solution with energy-selected bases. J. C. Light, H. Lee
9:10 —134. Using optimized preconditioning to greatly reduce the number of iterations for quantum calculations at high energies. L. W. Poirier
9:50 —135. Quantum-dynamics calculations based on a polyspherical parametrization of the N-atom system. F. Gatti, C. Iung
10:30 — Intermission.
10:50 —136. Time development of population inversion in a chemical laser reaction. R. S. Dumont, W. Sedik
11:30 —137. Iterative density-matrix strategies in linear scaling first principles electronic structure calculations. A. M. N. Niklasson
Section B
Convention Center -- Room 283
A. K. Wilson, Presiding M. P. Head-Gordon and E. A. Carter, Organizers
8:30 —138. New alternatives for accurate electronic-structure calculations of molecular potential energy surfaces. P. Piecuch, K. Kowalski, I. S. O. Pimienta, P. Fan
9:10 —139. Advanced electronic structure methods and redundant localized orbitals. M. Nooijen, A. Auer
9:50 —140. Occupation restricted multiple active space-CI/SCF. J. Ivanic
10:10 —141. Analytic energy gradients for GVVPT2 multireference perturbation theory. T. J. Dudley, Y. G. Khait, M. R. Hoffmann
10:30 — Intermission.
10:50 —142. Breaking the curse of the nondynamical correlation problem: The spin-flip method applied to diradicals and triradicals. A. I. Krylov, L. V. Slipchenko
11:30 —143. Fast local active space coupled cluster approximations. G. J. O. Beran, M. Head-Gordon
11:50 —144. Local correlation in the virtual space in multireference configuration interaction. A. Venkatnathan, D. Walter, E. A. Carter
Section C
Convention Center -- Room 286
J. Ma, Presiding Q. Cui and C. Bustamante, Organizers
8:30 —145. On what governs sequential firing of catalytic sites when F1-ATPases hydrolyzes ATP. W. S. Allison, S. Bandyopadhayay, H. Ren
9:10 —146. Protein-nucleotide and protein-protein interactions in ATP synthase. J. Weber, A. E. Senior
9:50 —147. The energetics of ATP synthase: Conversion of the conformational changes to electrostatic energies. M. Strajbl, A. Shurky, A. Warshel
10:30 — Intermission.
10:50 —148. "Grabbing the cat by the tail": studies of DNA packaging by single f29 bacteriophage particles using optical tweezers. C. Bustamante
Section D
Convention Center -- Room 287
M. Maroncelli, Organizer, Presiding B. M. Ladanyi, Organizer
8:30 —149. Chemical equilibrium in supercritical fluids: Solvent effects on the dimerization equilibrium constant. S. Egorov
9:10 —150.
Intra- and intermolecular
vibrational energy flow in bridged azulene-aryl compounds. D. Schwarzer
9:50 —151. Solvation in water and ionic liquids. H. J. Kim
10:30 — Intermission.
10:50 —152. Solvent control of intramolecular charge transfer in ADMA. J. F. Kauffman, N. Saleh, M. Khajehpour
11:30 —153. Hydrogen bond dynamics in supercritical water. A. Luzar
11:50 —154. Photoisomerization of diphenylpolyenes: A prototype unimolecular reaction? J. Schroeder, C. Grimm, C. Müller, T. Steinel, J. Zerbs
Section E
Convention Center -- Room 285
N. Halas and S. K. Buratto, Organizers
8:30 —155. Semiconductor nanocrystals: From blinking to lasing. V. C. Sundar, H. Eisler, M. G. Bawendi, K. T. Shimizu, W. K. Woo
9:10 —156. Power law fluorescence behavior in single semiconductor quantum dots. D. J. Nesbitt
9:50 —157. Auger processes in nanosize semiconductor crystals. A. Efros
10:30 — Intermission.
10:50 —158. Nonlinear chemical imaging microscopy of nanoparticles. R. J. Saykally
11:30 —159. Spectroscopy and AFM characterization of individual nanoscale aggregates of conjugated molecules. S. Lim, T. G. Bjorklund, C. J. Bardeen
11:50 —160. Theory of time-dependent fluctuations in single-molecule spectroscopy. E. J. Barkai, Y. Jung, R. J. Silbey
Section F Convention Center -- Room 277M. Ahmed, Presiding A. G. Suits, L. Balbes, and C. Ng, Organizers
8:30 —161. C–C and C–H bond activation in neutral transition-metal-hydrocarbon reactions. H. F. Davis, R. Z. Hinrichs, J. J. Schroden
9:10 —162. Pulsed-field ionization photoelectron spectroscopy of metal complexes. D. Yang
9:50 —163. Imaging H abstraction dynamics with single-photon ionization. A. G. Suits, X. Liu, R. L. Gross
10:10 —164. Gas-phase kinetics and dynamics at extremely low temperatures: Obtaining data for astrochemistry using VUV techniques. I. R. Sims
10:30 — Intermission.
10:50 —165. Crossed-molecular-beam studies on F + CD4 ® DF (v) + CD3 (v2) by a 3-D ion velocity imaging technique. J. J. Lin, J. Zhou, W. C. Shiu, K. Liu
11:30 —166. VUV probes of photoinduced reactions on metal surfaces. M. G. White, M. Tan
Section A
Convention Center -- Room 283
J. L. Skinner, Organizer, Presiding
1:30 —167. Award Address (E. Bright Wilson Award in Spectroscopy, sponsored by Rohm and Haas Co). Shedding light on neutral and ionic combustion reaction intermediates. M. E. Jacox
2:10 —168. Award Address (ACS Award in Theoretical Chemistry, sponsored by IBM Corp). Quantum chemistry in the 21st century. H. F. Schaefer III
2:50 —169. Award Address (ACS Award for Research at an Undergraduate Institution, sponsored by Research Corp). Electronic states of long polyenes. R. L. Christensen
3:30 — Intermission.
3:50 —170. Award Address (Peter Debye Award in Physical Chemistry, sponsored by E. I. du Pont de Nemours & Co). Using semiclassical theory to add quantum effects to classical molecular dynamics simulations. W. H. Miller
4:30 —171. Award Address (Joel Henry Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids, sponsored by ExxonMobil Research and Engineering Co. and ExxonMobil Chemical Co). Scaling and charged fluids: From simple electrolytes to the hydrogen fuel cell. L. Blum
Section A
Convention Center -- Room 283
A. B. Kolomeisky, Presiding Q. Cui and C. Bustamante, Organizers
8:30 —172. Understanding kinesin's processive motility. L. M. Klumpp, A. Hoenger, J. M. Rosenberg, S. P. Gilbert
9:10 —173. Describing the dynamics of kinesin and myosin-V. M. E. Fisher
9:50 —174. Mechanism of the microtubule-stimulated ATPase of the kinesin superfamily member BimC and its implications for processivity. D. D. Hackney
10:30 — Intermission.
10:50 —175. Bridging the gap: From microscopic theory to phenomenological models of motor proteins. H. Qian
11:30 —176. Molecular simulations of molecular motors. Q. Cui
Section B
Convention Center -- Room 284
N. L. Greenbaum, Presiding N. C. Stellwagen and U. Mohanty, Organizers
8:30 —177. Monovalent cations mediate formation of native tertiary structure by the Tetrahymena thermophila ribozyme: Implications for the folding kinetics. M. Brenowitz, K. Takamoto, S. Morris, T. Uchida, I. Shcherbakova, M. R. Chance
9:10 —178. Folding of catalytic RNA molecules. D. M. J. Lilley
9:50 —179. Physical basis for the self-chaperoning activity of an RNA collapsed state. K. M. Weeks, K. L. Buchmueller
10:30 — Intermission.
10:50 —180. Biophysical studies of telomerase RNA structure and mutations linked to disease. J. Feigon
11:30 —181. Structure of the spliceosomal pre-mRNA branch site duplex defined by a conserved pseudouridine residue. N. L. Greenbaum, M. I. Newby
11:50 —182. Structural perturbations in disease-related human tRNAs. S. O. Kelley, L. M. Wittenhagen, M. D. Roy
Section C
Convention Center -- Room 286
A. M. Kelley, Presiding B. M. Ladanyi and M. Maroncelli, Organizers
8:30 —183. Two-color three-pulse photon echo spectroscopy. G. R. Fleming, B. S. Prall, M. Yang, D. Y. Parkinson
9:10 —184. What fifth-order Raman spectroscopy tells us about molecular motion in liquids. R. M. Stratt, A. Ma
9:50 —185. 1-D and 2-D polarization response spectroscopy studies of solvation. S. Park, J. Kim, N. F. Scherer
10:30 — Intermission
10:50 —186. Nonlinear spectra of liquids. J. Wu, S. Yang, J. Cao
11:10 —187. Vibrational dynamics of liquid water observed by vibrational echo peak shift spectroscopy. C. J. Fecko, J. J. Loparo, J. D. Eaves, P. L. Geissler, A. Tokmakoff
11:30 —188. Novel approaches to vibrational energy relaxation in liquids. E. Geva, Q. Shi
11:50 —189. Vibrational energy relaxation of selectively excited aromatic molecules in solution: The effect of a methyl rotor and its chemical substitution. B. Abel
Section D
Convention Center -- Room 287
B. Eisenberg, Presiding A. Warshel, Organizer
8:30 —190. Modeling ionic permeation in narrow channels. P. C. Jordan, V. L. Dorman, S. Garofoli
9:10 —191. Computer simulations of selectivity and permeation of ions in physiological membrane channels. D. Henderson, D. D. Busath, Y. Yang, D. Boda
9:50 —192. Microscopic free-energy calculations on ion permeation, selectivity, and blocking in potassium channels. J. Aqvist, V. B. Luzhkov
10:30 — Intermission.
10:50 —193. Simulating ion current and selectivity in realistic models of the KcsA potassium channel. A. Burykin, M. Kato, A. Warshel
11:30 —194. Ion transport in restricted environments. A. Nitzan, M. Kurnikova, P. Graf, R. D. Coalson, W. Dieterich
Section E
Convention Center -- Room 285
N. Halas and S. K. Buratto, Organizers
8:30 —195. Spectroscopy of single isolated polymer chains and the dynamics of delocalized charges in organic thin films. P. F. Barbara
9:10 —196. Photon antibunching from single nanoparticles. D. Bussian, D. Sirbuly, M. Michael, M. Summers, G. Strouse, S. Buratto
9:30 —197. Dark excitons in CdS nanocrystals. Z. Yu, D. B. O'Connor, P. F. Barbara, J. Li, L. Wang
9:50 —198. Electronic and optical properties of metallic nanoshells. P. J. Nordlander, E. Prodan
10:30 — Intermission
10:50 —199. Localized charge properties of individual CdSe quantum rods. T. D. Krauss, R. Krishnan, M. A. Hahn, P. M. Fauchet
11:30 —200. Quantitative noncontact electrostatic force imaging of nanocrystal charge and polarizability. O. Cherniavskaya, L. Chen, L. E. Brus
Section F Convention Center -- Room 277K. Weitzel, Presiding A. G. Suits and C. Ng, Organizers
8:30 —201. Laser-synchrotron radiation combination studies of molecular ionization and dissociation. K. Mitsuke
9:10 —202. Spectroscopy and dynamics of triatomic molecular ions: Experimental and theoretical investigations. M. Hochlaf, C. Y. Ng, J. Liu
9:50 —203. Two-color photoionization spectroscopy using high-resolution vacuum-ultraviolet synchrotron radiation and an infrared optical parametric oscillator. A. Kung, X. Qian, T. Chang, C. Ng
10:30 — Intermission.
10:50 —204. Narrowband XUV lasers and the study of molecular hydrogen. W. Ubachs
11:30 —205. Spectroscopic studies of small hydrides and their ions by high-resolution threshold ionization. F. Merkt, S. Willitsch, U. Hollenstein, R. Seiler, T. P. Softley
Section A
Convention Center -- Room 283
P. M. W. Gill, Presiding M. P. Head-Gordon and E. A. Carter, Organizers
1:30 —206. Model chemistry based on strongly orthogonal geminals. V. A. Rassolov
2:10 —207. Auxiliary field Monte Carlo for electronic structure. R. Baer, S. Jacoby, D. Neuhauser
2:50 —208. Multiresolution quantum chemistry in multiwavelet bases. R. J. Harrison, G. Beylkin, G. I. Fann
3:30 — Intermission.
3:50 —209. Quantum chemistry without wave functions: Direct determination of the two-particle reduced density matrix. D. A. Mazziotti
4:30 —210. Natural orbital functionals and the Hartree-Fock-Bogoliubov method. V. N. Staroverov, G. E. Scuseria
4:50 —211. Ab initio simulations of Raman and hyper-Raman spectra. B. Champagne
Section B
Convention Center -- Room 284
W. Wriggers, Presiding Q. Cui and C. Bustamante, Organizers
1:30 —212. Molecular interactions of biomolecular motors. J. A. McCammon
2:10 —213. Exploring large-scale structural rearrangements in viruses, the ribosome, and other molecular machines. C. L. Brooks III, F. Tama
2:50 —214. Conformational rearrangments in DNA polymerase b-related to fidelity in DNA synthesis. T. Schlick
3:30 — Intermission.
3:50 —215. Probing the enzymatic activity of a single molecular motor on DNA with a novel flow-stretching technique. A. M. van Oijen, X. S. Xie
4:10 —216. Single-molecule study of the mechanism of pausing and arrest during continuous elongation by E. coli RNA polymerase. D. Izhaky, N. R. Forde, G. Woodcock, C. Bustamante
4:30 —217. Statistics in single-molecule protein folding and reaction dynamics. J. Wang
Section C
Convention Center -- Room 286
N. C. Stellwagen, Organizer, Presiding U. Mohanty, Organizer
1:30 —218. DNA: All bent out of shape. L. D. Williams
2:10 —219. DNA bending and flexibility in simple and not-so-simple systems. L. J. Maher III
2:50 —220. DNA-cation interactions in crystal structures of nucleic acid duplexes. M. Egli
3:30 — Intermission.
3:50 —221. Tiny telomere DNA. J. B. Chaires, J. Li, J. O. Trent
4:30 —222. NMR studies of sequence-specific binding of counterions to b-DNA. F. Cesare Marincola, V. P. Denisov, B. Halle
4:50 —223. DNA sequence-dependent curvature and flexibility in stability and organization of nucleosomes. P. De Santis, M. Savino, A. Scipioni, C. Anselmi
Section D
Convention Center -- Room 287
J. L. McHale, Presiding B. M. Ladanyi and M. Maroncelli, Organizers
1:30 —224. Ultrafast motion of water molecules near ions. H. J. Bakker
2:10 —225. Vibrational dynamics in liquid water. J. L. Skinner
2:50 —226. Multidimensional coherent infrared spectroscopies: Femtosecond snapshots of vibrational coherence. S. Mukamel, A. M. Moran, T. Hayashi, R. Venkatramani, J. Dreyer
3:30 — Intermission.
3:50 —227. Hydrogen bond dynamics in alcohols. M. D. Fayer, K. J. Gaffney, I. R. Piletic
4:30 —228. Coherent vibrational dynamics of coupled hydrogen bonds in carboxylic acid dimers in the liquid phase. K. Heyne, N. Huse, E. T. J. Nibbering, T. Elsaesser
4:50 —229. Determination of the hydrogen bond volume from Raman spectra of HDO in H2O to 10 kbar. G. E. Walrafen
Section E
Convention Center -- Room 285
A. Nitzan, Presiding B. Eisenberg and A. Warshel, Organizers
1:30 —230. Mechanism for large-ion selectivity
in ion channels. W. F. Nonner, D. Gillespie, B. Eisenberg, D. Henderson
2:10 —231. The role of dielectric self-energy in ion permeation through
narrow protein channels. R. D. Coalson, M. Kurnikova, A. Nitzan, A.
Mamonov
2:50 —232. Spanning multiple time scales in ion-channel dynamics by atomistic molecular simulations combined with electrodiffusion theory. M. Kurnikova, A. Mamonov, A. Nitzan, R. D. Coalson
3:30 — Intermission.
3:50 —233. Computing ion flux in biological ion channels using drift-diffusion and density functional theory. D. Gillespie, W. F. Nonner, B. Eisenberg
4:30 —234. Ion selectivity in ion channel as a challenge for electrostatic modeling of proteins. A. Warshel
Section F
Convention Center -- Room 277
N. Halas and S. K. Buratto, Organizers
1:30 —235. Spectroelectrochemistry of semiconductor nanocrystals. P. Guyot-Sionnest, C. Wang, B. Wehrenberg
2:10 —236. Excitons and biexcitons confined in three dimensions: From fundamental photophysics to lasing applications of semiconductor nanocrystals. V. I. Klimov
2:50 —237. Lasing in disordered nanoparticles. H. Cao
3:30 — Intermission.
3:50 —238. Harnessing Ag nanocluster dynamics for nanotechnology. R. M. Dickson, T. Lee
4:30 —239. Efficient luminescence from stabilized Ag nanoclusters. T. J. Kempa, R. A. Farrer, J. T. Fourkas
4:50 —240. Novel II–VI semiconductor gain media: From ASE to lasing. V. C. Sundar, H. Eisler, M. G. Bawendi, T. Deng, E. L. Thomas
5:10 —241. Nanocrystal quantum dot assemblies: Controlling electronic and photonic interactions. M. A. Petruska, A. V. Malko, H. Htoon, M. Achermann, J. A. Hollingsworth, V. I. Klimov
Section A
Convention Center -- Hall J
J. L. Skinner, Organizer
7:30 - 10:00
242. Predicting molecular hyperpolarizabilities: Is semiquantitative the best we can do? S. B. Allin
243. Semiclassical dynamics with quantum trajectories: Formulation and comparison with the semiclassical initial value representation propagator. S. Garashchuk, V. A. Rassolov
244. The adiabatic connection in DFT simulated to the infinite interaction strength limit. K. Burke
245. Theory of the electronic structure in solution with quantum solute-solvent interactions. T. Yamazaki, H. Sato, F. Hirata
246. Local hybrid functionals. J. Jaramillo, G. E. Scuseria
247. Electronic and nuclear molecular orbitals method: A critical assessment. A. D. Bochevarov, E. F. Valeev, C. D. Sherrill
248. New meta-generalized gradient
approximation for exchange and correlation. J. Tao, J. P. Perdew
249. Screened Coulomb potential hybrid functionals. J. Heyd, G.
E. Scuseria
250. Toward the complete basis set limit: Massively parallel implementation of MP2-R12 methods. E. F. Valeev, M. L. Leininger, C. L. Janssen, C. D. Sherrill
251. Full-configuration interaction benchmarks and potential energy curves using natural orbitals. M. L. Abrams, C. D. Sherrill
252. Full-configuration interaction potential energy curves for bond breaking: An assessment of single-reference correlation methods. A. Dutta, C. D. Sherrill
253. Developing inexpensive theoretical methods for breaking chemical bonds. J. S. Sears, C. D. Sherrill
254. Development of a multicentered integrated QM/QM technique and applications to multiply hydrogen-bonded systems. B. W. Hopkins, G. S. Tschumper
255. Adiabatic connection in DFT simulated to the infinite interaction strength limit. R. J. Magyar, K. Burke
256. Assessment of exchange-correlation functionals dependent on the Laplacian of the electron density. S. N. Maximoff, G. E. Scuseria
257. A direct INDO/SCI method for excited-state calculations. A. L. Tomlinson, D. Yaron
Section B
Convention Center -- Hall J
J. L. Skinner, Organizer
7:30 - 10:00
258. Effects of H2O on gold cluster adsorption activity. W. T. Wallace, R. L. Whetten
259. Photodissociation dynamics of ethyl ethnyl ether: A new ketenyl radical precursor. M. J. Krisch, J. L. Miller, L. R. McCunn, L. J. Butler, H. Su, R. Bersohn, J. Shu
260. Photoelectron imaging spectroscopy of molecular and cluster anions. E. Surber, A. Sanov, R. Mabbs
261. Photodissociation of acryloyl chloride excited at 193 nm. D. E. Szpunar, L. J. Butler, F. Qi
262. Photodissociation of CF2ClBr at the 267-nm region. J. Huang, D. Xu, J. S. Francisco, W. M. Jackson
263. Testing the morphed potential of Ar:HBr using frequency and phase-stabilized FASSST with a supersonic jet. B. A. McElmurry, S. P. Belov, J. Bevan, R. R. Lucchese, I. Leonov
264. Toward more accurate computational methods to predict C-13 chemical shifts: A study of 2,2,4-trimethylpentane-1,3-diol. A. Pisarenko, J. B. Foresman, D. Clarke
265. Infrared diode laser spectroscopy of jet-cooled organometallics. S. W. Reeve, W. A. Burns, K. S. Trauth
266. Products of high-velocity O-ethylene collisions detected via time-resolved FTIR emission spectroscopy. J. A. Dodd, K. J. Castle, E. S. Hwang, G. D. DeBoer
267. Pulsed supersonic flow kinetic studies of radicals at interstellar temperatures. C. Mullen, M. Smith
268. Molecular modeling of hydrogen-bonded interactions. B. H. Nordstrom
269. Radical photoionization studies with VUV synchrotron radiation. C. Nicolas, D. S. Peterka, M. Ahmed, L. Poisson, B. Ruscic, X. Tang, T. Zhang, M. L. Morton
270. Quantum Monte Carlo study of the electronic structure of free-base porphyrin. O. El Akramine, A. Aspuru-Guzik, J. C. Grossman, W. A. Lester Jr.
271. Quasiclassical state-selected trajectory study of the O + H3+ reaction. C. W. Eaker
272. Near-infrared laser spectroscopy of CoI. A. L. Wong, W. W. S. Tam, J. W. H. Leung, A. S. C. Cheung
273. Raman spectra of vapors at elevated temperatures. J. Laane, D. Autrey, Z. Arp, K. Haller, K. Morris, A. Combs
274. Reaction kinetics of the isomerization of 1,1,2,2-tetramethylcyclopropane. K. Parcella, T. Gray, B. L. Kalra, T. Guhan, D. K. Lewis
275. Reconstruction of superexcited-state potential energy curves of HCl. H. Loock, S. Manzhos, C. Romanescu, D. Boldovsky
276. Response-surface geometry optimization in quantum Monte Carlo: Application to formaldehyde. C. A. Schuetz, M. Frenklach, A. C. Kollias, W. A. Lester Jr.
277. Rydberg fingerprint spectra of monocyclic and bicyclic molecules. N. Kuthirummal, J. L. Gosselin, P. M. Weber
278. SOX on VOX: Oxidation-state tuning of the adsorption of SO2 on vanadium-oxide cluster anions. R. B. Wyrwas Jr., R. L. Whetten, A. J. Leavitt
279. Spectroscopic and electrical properties of ground state NaH: Extrapolation to the complete basis set limit. B. K. Taylor
280. Spectroscopy of NiCl: Identification of a [9.1]2p3/2 state. S. Tumturk, L. C. O'Brien
281. The kinetics of methyl loss from ethylbenzene and xylene ions: The tropylium versus benzylium story revisited. K. Weitzel, M. Malow, M. Penno
282. Theoretical study of the noble-gas compounds HKrF and HKrCl. J. J. Seals III, S. Yockel, A. K. Wilson
283. Thermochemistry of hydrocarbon ions, CnHm+ (n = 3–9), in the gas phase. S. Williams, T. M. Miller, A. Midey, A. A. Viggiano
284. Unimolecular rate constant for the HF elimination from chemically activated CF3CHFCF3. B. M. Sibila, M. Roach, G. L. Heard, B. E. Holmes
285. Velocity map imaging of the photodissociation of CF3I: Vibrational energy dependence of the recoil anisotropy. F. Aguirre, S. T. Pratt
286. Vibrational excitation mechanism for HCN in a pulsed-IR laser field using Floquet and Fourier analyses. M. A. Rickard, B. L. Gourley
287. Vibrational overtone transitions of hydrofluoropropanes and ethanes. J. S. Leith, A. H. Steeves, J. R. Apgar, B. G. Saar, S. Bhattarai, J. W. Thoman Jr.
288. Dynamics of charge-transfer-to-solvent precursor states in halide-solvent clusters. Q. K. Timerghazin, G. H. Peslherbe
289. Electronic spectrum of dimethylcadmium cations in a free-jet expansion. F. J. Grieman, R. M. Stephenson, B. G. Riffel
290. Quantum Monte Carlo Study of the pi->pi transition in ethylene. O. El Akramine, A. C. Kollias, W. A. Lester Jr.
291. Separation of conventional and distonic radical cations of CH3–X using nitrogen-cooled ion mobility time-of-flight mass spectrometry. G. F. Verbeck, D. H. Russell
292. Estimates of the ab initio limit for pi-pi interactions and their role in molecular recognition. M. O. Sinnokrot, E. F. Valeev, C. D. Sherrill
293. Experimental rate constants and branching ratios for unimolecular decomposition of chemically activated C(CH3)3CH2Cl and C(CH3)3CD2Cl: Evidence for 1,1-DCl and 1,3-HCl eliminations. C. E. Lisowski, K. E. Krumpe, G. L. Heard, B. E. Holmes
294. Experimental rate constants, branching ratios, and kinetic isotope effects for unimolecular decomposition of chemically activated CHF2CH2Cl and CHF2CD2Cl. M. R. Beaver, B. E. Holmes
295. Finite temperature properties of (CO2)n clusters. H. Liu, K. D. Jordan
296. First direct measurement of the rate constant for the reaction Cl + CH3 and a reexamination of its role in perturbing laboratory measurements of the important stratospheric reaction of Cl + CH4. J. K. Parker, L. J. Stief, W. Payne, R. Cody, F. Nesbitt
297. Fourier transform emission spectroscopy of the [12.3]2S+ – X 2P1/2 transition of NiCl. C. A. Rice, L. C. O'Brien
298. HOC+ + H2 isomerization rate at 25K: Implications on the observed [HCO+]/[HOC+] ratios in the interstellar medium. M. Smith, S. Schlemmer, J. von Richthofen, D. Gerlich
299. Imaging studies of helium nanodroplets. D. S. Peterka, L. Poisson, A. Lindinger, M. Ahmed, D. M. Neumark
300. In search of covalently bound tetra- and penta-oxygen clusters. B. M. Elliott, A. I. Boldyrev, L. Wang, H. Zhai, X. Yang, X. Wang
301. Internal temperature of laser-evaporated liquid aerosol droplet measurements with VUV photoionization using a "chemical thermometer.". T. Baer, R. E. Miller, E. Woods III
302. Investigating hydrogen-bonding systems using computational methods. K. R. Mitchell, A. S. Borovik, W. H. Thompson
303. Ion pair imaging spectroscopy with DC slice maging. M. P. Minitti, D. Townsend, A. G. Suits
304. IR-VUV and VUV-IR photoinduced Rydberg ionization of Ar and C2H2. X. Qian, A. Kung, C. Y. Ng
305. Isomerization of benzene radical cation: Binding energies and structures of benzene cluster ions. M. S. El-Shall, M. J. Rusyniak, Y. M. Ibrahim
306. Kinetics of Cl atom reactions with cyclic ethers. M. Quant, R. Kelley, S. Hewitt
307. Kinetics of the CCO + NO reaction. D. Thweatt, M. A. Erickson, J. F. Hershberger
308. Kinetics of the reactions of Cl atoms with naphthalene and alkylnaphthalenes. C. Quant, X. Peng, D. Coulson, M. Luu, S. Hewitt
309. Kinetics of the SiH3 + H2O2 and SiH3 + O2 reactions. J. P. Meyer, J. F. Hershberger
310. Laplace transform perturbative triples correction ansatz: Application to organometallic compounds. P. Constans, G. E. Scuseria
311. Mode-dependent vibrational autoionization in nitrogen dioxide. P. Bell, F. Aguirre, E. R. Grant, S. T. Pratt
312. Computational study of the 1,1-HX and –DX (X = F, Cl, and Br) elimination from halomethanes. M. Roach, G. L. Heard, B. E. Holmes
313. Conformational studies of benzyl compounds. K. A. Utzat, R. K. Bohn, H. H. Michels
314. Convergence of CCSD(T) and full CI spectroscopic constants for BH, CH+, and NH. B. Temelso, C. D. Sherrill
315. Dependence of the catalytic activity of the 3-D transition-metal sulfides on their electronic structure. R. Oviedo-Roa, L. A. Pérez, J. Martínez-Magadán, O. Novaro
316. Different bonding behavior of nitrogen vs phosphorus: A density functional theory study. B. Adams, W. C. Chai, K. Kavulla, D. Y. Zhang
317. Dissociation channels of the 1-buten-2-yl radical: An experimental and ab initio study. J. L. Miller, M. J. Krisch, L. J. Butler, J. Shu
318. Dissociation pathways of nitrogen-oxygen molecules. D. L. Strout, L. Y. Bruney
319. Dissociative photoionization dynamics in ethane studied by velocity map imaging. W. Li, L. Poisson, D. S. Peterka, M. Ahmed, A. G. Suits
320. Computational ground-state structures of benzene-13: A reconsideration. D. C. Easter
321. Atomic oxygen beam source for investigating high-energy O + hydrocarbon reactions. S. D. Chambreau, E. S. Hwang, J. A. Dodd
322. Energy barriers to [1,3]hydrogen-transfer reactions found using valency interaction formulas compared to MO theories and experiment. J. D. Alia
323. Calculating the atomic mass of bromine. N. P. Larson, F. Hilgeman
324. CF3CFHO vs CH3CH2O: An ab initio molecular orbital study of mechanisms and kinetics of C–C bond scission and reaction with O2. J. E. Stevens, O. Radkevich, J. Brown
325. Aromaticity and antiaromaticity in small boron clusters and related compounds. A. N. Alexandrova, A. I. Boldyrev, H. Zhai, L. Wang
326. A TDDFT study of the low-lying excited states of coumarins 102, 152, 153, and 343. R. J. Cave, E. W. Castner Jr.
327. A theoretical study of the reactions of carbonyl oxide with water and water dimer. A. B. Ryzhkov, P. Ariya
328. Identification of Se substitution location in Ge4S9Se14- clusters using ab initio vibrational calculations and FT-Raman spectroscopy. S. J. Kirkby
329. Ab initio studies of ß-aminocyclopropane carboxylic acids. J. L. Meeks, K. L. Adams, H. B. Fannin
330. Cation-£k interactions in substituted aromatic complexes: An experimental and theoretical study of Ag(I)-alkylbenzenes and substituted naphthalenes. Y. P. Wong, H. M. Lee, I. N. L. Ma, C. W. Tsang
331. Calculation of molecular electron affinities of small molecules using electron correlation and sigma pi interactions. E. S. Chen, E. C. M. Chen
332. Full-dimensional inelastic scattering between H2 using Chebyshev propagation. S. Lin, H. Guo
333. Multiconfiguration time-dependent Hartree method applied to intramolecular and intermolecular energy redistribution of molecules. F. Gatti, C. Iung, H. Meyer
Section C
Convention Center -- Hall J
J. L. Skinner, Organizer
7:30 - 10:00
334. Thermodynamics of charge-asymmetric lattice electrolytes. V. Kobelev, M. N. Artyomov, A. B. Kolomeisky
335. Redox thermodynamics of plastocyanin in aqueous solution. D. LeBard, D. Matyushov
336. Resolution of spectral peak congestion in an infrared investigation of the determination of thermodynamic parameters for hydrogen bond formation in lactams. S. G. Lieb, J. N. Hohman
337. Resonance Raman studies of solvent effects on intramolecular charge transfer in betaine-30 dye. X. Zhao, J. L. McHale
338. Separating rotations and translations in solvation computer experiments. A. Milischuk, D. Matyushov
339. Simulation of alkanes and perfluoroalkanes: A study on the combining rules. W. Song, M. Maroncelli
340. Simulation of the polarization response of room-temperature ionic liquids. V. S. Znamenskiy, M. N. Kobrak
341. Simulations of vibrational energy relaxation in solution. S. Li, W. H. Thompson
342. Solvation in water at elevated temperatures. J. Duan, H. Kim
343. Spiral-wave nucleation and finite bands of stable wavelengths in excitable systems with anomalous dispersion. C. T. Hamik, O. Steinbock
344. Structural investigation of crystalline and solution phases of monoglyme:LiSbF6. V. A. Seneviratne, J. E. Furneaux, R. Frech
345. Temperature dependence of outer-sphere reorganization free energy in dielectric continuum description. H. J. Kim, S. R. Manjari
346. Thermodynamic properties of nitrogen. L. Biolsi, P. M. Holland
347. Ultrafast infrared spectroscopy of vibrational and rotational relaxation of pseudohalide ions in reverse micelles. Q. Zhong, A. P. Baronavski, J. C. Owrutsky
348. Ultrafast photodissociation dynamics of ketones at 195 nm. Q. Zhong, D. A. Steinhurst, A. P. Baronavski, J. C. Owrutsky
349. An FT-IR study of crown ether complexation with water in liquid and supercritical CO2. A. F. Rustenholtz, J. L. Fulton, C. M. Wai
350. Chiral fluids: Simulation and theory of discrimination. N. M. Cann
351. Effect of solute concentration on solvation. H. J. Kim, S. Dorairaj, J. T. Hynes
352. On the multiple time scales in solvation dynamics: A mode-coupling theory approach. S. Egorov, R. A. Denny, D. Reichman
353. Control of intermolecular electron-transfer reactions in liquid-crystalline solvent at the point of phase transition. M. Lilichenko, D. Matyushov
354. Dynamics of ultrafast proton transfer in 1-acylaminoanthraquinones. S. J. Schmidtke, D. F. Underwood, D. A. Blank
355. Solution approach of selenium transformation from micro- to nanoscale. S. Xie, C. Wang, X. Zhang, Z. Jiang, R. Huang, L. Zheng
356. Excited-state proton transfer of photoacids studied with ultrafast infrared spectroscopy. M. Rini, J. Dreyer, A. Kummrow, B. Magnes, E. Pines, E. T. J. Nibbering
357. Excited-state proton transfer in chiral environments. K. M. Solntsev, L. M. Tolbert, B. Cohen, D. Huppert, Y. Hayashi, Y. Feldman
358. Fiber-loop ring-down spectroscopy. H. Loock, Z. Tong, A. Wright, M. Jakubinek
359. High-pressure supercritical fluid reactions. J. M. Zaug, A. F. Goncharov, L. E. Fried, D. W. Hansen
360. Ultrasensitive measurement of optical absorption efficiency of continuous and discontinuous phases in concentrated suspensions using multiple light scattering with diffusion approximation. Y. Huang, Z. Sun, E. M. Sevick-Muraca
361. Hydrogen bonding in acetone-water liquid mixtures: An IR study. C. Chapados, J. Max
362. Identity, energetics, dynamics, and environment of interfacial water molecules in a micellar solution. S. Pal, S. Balasubramanian, B. Bagchi
363. Influence of intermolecular structural variables on the ultrafast vibrational dynamics of water. J. D. Eaves, C. J. Fecko, J. J. Loparo, A. Tokmakoff, P. L. Geissler
364. Intermolecular spectrum of oriented liquid crystals: Optically heterodyne-detected Raman-induced Kerr spectroscopy of 4-octyl-4’-cyanobiphenyl. E. L. Quitevis, B. Hyun
365. Magnetic field effect on the viscosity of ion-solvent interactions in aqueous CoCl2 at different temperatures. S. A. Ghauri, M. A. Khan
366. Nonadiabatic simulations of the solvation dynamics of photoexcited sodide. C. J. Smallwood, W. B. Bosma, R. E. Larsen, B. J. Schwartz
367. Nonperturbative calculation of vibrational line shapes. S. Yang, J. Cao
368. On the incromulence of linear response. M. J. Bedard, R. E. Larsen, B. J. Schwartz
369. Photodetrapping of the hydrated electron via the conduction band and p-states. Y. J. Lee, T. W. Kee, P. F. Barbara
370. Influence of pressure on liquid-liquid immiscibility in n-alkane/n-perfluoroalkane/carbon dioxide mixtures. L. Zhang, J. I. Siepmann
371. Spectroscopic characterization of K+ bound and unbound crown ether in various solvents. T. Buthelezi
372. Structure of solvated Fe(CO)5: FTIR/X-ray absorption measurements and their correlation with density functional theory calculations. C. Rose-Petruck, Y. Jiang, T. Lee
373. Terahertz spectroscopy of crown ethers in solution. T. M. Korter, M. C. Beard, W. T. Lotshaw, L. K. Iwaki, E. J. Heilweil
374. Terahertz-time-domain spectroscopy on electron-donor-acceptor complex in solutions. K. Yamamoto, K. Tominaga
375. The influence of inertial solvent response on absorption and resonance Raman profiles. J. A. Burt, J. L. McHale
376. Withdrawn.
377. Vibrational phase relaxation along the critical isochore and in binary mixtures. B. Bagchi, S. Roychowdhury
378. Measurement of the lifetime and the electron-transfer scavenging time of the p-state hydrated electron. T. W. Kee, D. H. Son, P. F. Barbara
379. Molecular dynamics simulation study of imidazolium halides. Y. Shim, H. J. Kim
380. Molecular simulation of the shear-induced changes in the transport properties of anisotropic molecules. P. Vieira, D. J. Lacks
381. Computer simulation studies of fluorosurfactant-based reverse micelles in supercritical carbon dioxide. S. Senapati, M. L. Berkowitz
382. Modeling the density dependence of electronic spectra in liquids and supercritical fluids. M. Maroncelli, N. Patel, N. Ito
383. Brownian dynamics simulation of model PDC109 in water. H. J. Kim, H. J. Kim, Y. Shim, M. Y. Choi, M. Llinas
Section D
Convention Center -- Hall J
J. L. Skinner, Organizer
7:30 - 10:00
384. Photoemission studies of organic-thiol self-assembled monolayers on gold surfaces. C. Zangmeister, S. Robey, R. van Zee
385. Resonance Raman study of interfacial electron transfer in dye-sensitized semiconductors. J. A. Pollard, J. L. McHale, S. Doan
386. Quantum molecular dynamics simulation of the interaction between a-hematite surface and imidazoline molecules. F. Alvarez Ramírez, I. García-Cruz, G. Tavizon, J. Martínez-Magadán
387. Study of the interaction between FeS surface and Mullins and Zajac asphaltene models. F. Alvarez Ramírez, I. García-Cruz, G. Tavizon, J. Martínez-Magadán
388. Surface-enhanced Raman spectra of aqueous cyanide adsorbed onto metal colloids. M. B. Jacobs, P. W. Jagodzinski
389. Surface-enhanced Raman spectra of pyridine using different metal surfaces: Evidence for the formation of Á-pyridyl at ambient conditions. C. Zuo, P. W. Jagodzinski
390. Surface-enhanced Raman spectroscopy for localized sensing in biological systems. C. E. Talley, T. R. Huser, C. W. Hollars, S. M. Lane
391. Transition-metal-assisted borohydride reduction of aromatic and aliphatic nitriles on copper colloids. C. M. Coyle, G. Chumanov, P. W. Jagodzinski
392. New interpretations of chirality in surface second harmonic generation. G. J. Simpson, A. J. Moad
393. Interactions of CH4 adsorbates with MgO(100) surfaces. R. J. Hinde, P. J. Stimac
394. Morphology of thin organic films in field-effect transistor geometry. A. Gesquiere, D. Y. Kim, S. Khondaker, D. Fine, A. Dodabalapur, P. F. Barbara
395. Patterned electrodes for the fabrication of controlled-movement polymer transducers. L. Supriya, R. O. Claus
396. Predicting the adsorptive properties of strained metal surfaces. R. G. S. Pala, T. Truong, F. Liu
397. Structural and electronic properties of redox-addressable molecules self-assembled on Au(111). W. Haiss, D. Bethell, R. J. Nichols, D. J. Schiffrin
398. Structure-property studies of conjugated oligomers: From single molecules to films. M. A. Summers, M. T. Bowers, G. C. Bazan, S. K. Buratto
Section E
Convention Center -- Hall J
J. L. Skinner, Organizer
7:30 - 10:00
399. Photoelectrochemical w ater splitting from spray pyrolytically fabricated nanocrystalline p-Fe2O3. W. B. Ingler Jr., S. U. M. Khan
400. Screening for Ge4X104- (X = S, Se) adamantanoid cluster synthesis using ab initio v ibrational calculations and FT-Raman spectroscopy. S. J. Kirkby
401. Spectroscopy of single-fluorene copolymers. R. K. Lammi, P. F. Barbara
402. Physical methods for probing the electronic structures of d2 and d8 transition-metal complexes. J. K. Grey, I. S. Butler, C. Reber
403. Ultrafast isomerization dynamics of trans,trans-distyrylbenzene: Coherent phenomena and S2 contribution. F. Hsu, M. Hayashi, S. H. Lin, J. Wang
404. Preparation and surface modification of monodisperse submicrometer silica spheres for near-infrared photonic crystals. W. Wang, B. Gu
405. Vibrational quenching of fluorescence in zeolites by adsorbed dihydrogen and hydrogen deuteride: Chemical hole burning. R. L. Sweany, J. M. Bono
406. XPS studies with external voltage bias for probing nanoparticle-substrate interaction. S. Suzer
407. Fullerenes production promoted by chlorine. S. Xie, F. Gao, R. Huang, L. Zheng
408. Molecular polarizabilities of model carbon nanotubes from atomic increments. F. Torrens
409. Self-assembly of semiconductor nanoparticles into superlattice. D. L. Akins, W. Xu, S. P. O'Brien, L. Huang, M. Yin
410. NMR investigation of halogen, alkyl-terminated silicon nanoclusters. R. S. Carter, S. M. Kauzlarich, P. P. Power, M. P. Augustine
411. Self-organizing chemical reactions meet soft photolithography. B. T. Ginn, O. Steinbock
412. Distinguish fullerenes precursors from the side products of graphite arc discharge in low-pressure He-CCl4 by appraising their yield correlations. S. Xie, F. Gao, R. Huang, L. Zheng
413. Catalytic activity of molybdenum disulfide nanotubes inferred from their electronic structure. L. A. Pérez, R. Oviedo-Roa, J. Martínez-Magadán
414. Si-29 MAS NMR and XRD studies of solid-state cation migration through zeolite materials. S. M. Neugebauer Crawford, J. R. Houston
415. Si-29 studies of Ni(II)and Cu(II)cation migration through zeolites ZSM-5 and mordenite. S. M. Neugebauer Crawford, N. M. Leonard
416. Synthesis and characterization of colloidal InP quantum rods and dots. J. M. Nedeljkovic, O. I. Micic, S. P. Ahrenkiel, A. Miedaner, A. J. Nozik
417. Synthesis of cobalt nitrate hydrate nanoparticles using laser vaporization controlled condensation. G. P. Glaspell II, P. W. Jagodzinski, A. Manivannan
418. The catalytic cracking of n-dodecane in the supercage of the HUSY zeolite. J. Martínez-Magadán, F. Alvarez Ramírez, O. Novaro
419. VUV photoionization studies of metal and metal oxide clusters. L. Poisson, J. Shu, D. S. Peterka, C. Nicolas, M. Ahmed
420. Chemistry and photochemistry on the surface of MgO nanocubes. E. Knözinger, O. Diwald, M. Sterrer
421. Dynamics of the capillary rise in nanocylinders and nanoporous materials. L. D. Gelb, A. C. Hopkins
422. Electron and ion transfer through multilayers of gold nanoclusters covered by self-assembled monolayers of alkylthiols with ferrocene and carboxylate groups. T. Kondo, M. Okamura, W. Song, K. Uosaki
423. Four-leg zinc oxide nanostructure growth in microwave plasma from zinc powder. S. Xie, X. Zhang, R. Huang, Z. Jiang, J. Kang, T. Sekiguchi, L. Zheng
424. Phase stability of nanocrystalline ZnS by thermodynamic analysis and experimental study. H. Zhang, F. Huang, B. Gilbert, J. F. Banfield
425. Electric-field-controlled synthesis of biocompatible HPMA hydrogels with self-organized arrays of microchannels. T. D. Campbell, R. P. Washington, B. T. Ginn, L. J. Blakemore, P. Q. Trombley, O. Steinbock
426. Preparation of novel silica-coated cadmium sulfide nanoparticles having adjustable void space by size-selective photoetching. T. Torimoto, J. P. Reyes, K. Iwasaki, B. Pal, B. Ohtani
427. Self-assembled FePt nanoparticles for granular thin-film magnetic recording media. D. E. Nikles, J. W. Harrell, S. Kang, X. Sun
428. Energies and kinetics of electron and hole processes on the surface of MgO powders. M. Sterrer, O. Diwald, E. Knözinger
429. SPEEK-PVA photoactive polymer blends for the generation of nanosized metal particles. A. Korchev, M. Sartin, B. L. Slaten, G. Mills
430. EPR studies of [Os2(hpp)4Cl2](PF6), the first structurally confirmed M27+ paddlewheel. A. C. Stowe, N. Dalal, P. Huang, C. A. Murillo, X. Wang, F. A. Cotton
431. Surface-state-controlled nanocrystalline ZnS structure transformation. F. Huang, H. Zhang, B. Gilbert, J. F. Banfield
432. Synchrotron analysis of ZnS nanoparticle structure and surface-driven structural transitions. B. Gilbert, H. Zhang, F. Huang, J. F. Banfield
433. Synthesis, self-assembly, and magnetic properties of FePtCu nanoparticles. X. Sun, D. E. Nikles, J. Li, Z. Wang
434. Growth silver nanowires using electrochemical deposition in the dilute solution without supporting electrolytes. Z. Xie, S. Zhang, Z. Jiang, H. Ke, L. Zheng
435. Hydroboration and hydrogenation of single-walled carbon nanotubes: A ONIOM2 study. X. Lu, F. Tian, N. Wang, Q. Zhang
436. Raman studies of hydrothermal zeolite synthesis. P. H. J. M. Knops-Gerrits
437. Ab initio molecular dynamics simulation of the interaction between a-hematite surface and different asphaltene molecular models. F. Alvarez Ramírez, I. García-Cruz, G. Tavizon, J. Martínez-Magadán
438. Molecular dynamics simulations of the decomposition of energetic materials at extreme conditions. M. R. Manaa, L. E. Fried, M. Elstner
439. Inelastic neutron spectroscopy of organic hydrocarbons. J. A. Ciezak, B. S. Hudson, T. A. Jenkins, D. Allis
440. Near-field spectroscopic investigation of carrier trapping and energy diffusion in pentacene-doped tetracene. D. Y. Kim, J. D. McNeill, P. F. Barbara
441. Characterization and reaction studies of laboratory-generated Titan aerosol precipitates (Tholins). M. Smith, C. J. Welch, J. I. Lunine
442. Colloidal III-nitride quantum dots: Synthesis and characterization. P. G. Van Patten, G. Pan
443. Effect of cross-linkers, particle size, and film thickness on conductivity and optical transparency of nanocomposite self-assembled films. J. C. Huie, B. Lepene, J. K. Hoyt
444. Symmetric hydrogen bonds. T. A. Jenkins, B. S. Hudson
445. Electron trapping in low-water-content zeolites X and Y. E. H. Ellison
446. Study of FTIR-TPD of benzene, toluene, and ethylbenzene from H-ZSM-5 and H-b zeolites. R. M. Roque-Malherbe, R. Wendelbo
Section F
Convention Center -- Hall J
J. L. Skinner, Organizer
7:30 - 10:00
447. Potential energy barriers to conformationally gated QB binding in the photosynthetic reaction center of Rhodobacter sphaeroides. A. Rahaman, R. A. Wheeler
448. Solvation effects and interpeptide interactions on the amide I mode vibrational frequency. S. Ham, J. Choi, K. Kwac, M. Cho
449. Spectroscopic study of the heat effect on ovalbumin. K. Yokoyama
450. Time-resolved infrared studies of RecA. J. A. Bailey, G. MacDonald
451. Ultrafast studies of hemerythrin excited-state decay dynamics. A. Kennedy, M. D. Edington
452. ATP synthase: An energy-based insight. A. Shurki, M. Strajbl, A. Warshel
453. Dynamics of bent DNA sequences. A. Spasic, U. Mohanty
454. Structural disorder of native horseradish peroxidase C probed by resonance Raman and low temperature optical absorption spectroscopy. Q. Huang, K. Szigeti, J. Fidy, R. Schweitzer-Stenner
455. Net charge center: A new physicochemical model of protein function for structural genomics and bioinformatics. I. Y. Torshin, R. W. Harrison, I. T. Weber
456. Polyproline-II conformation of alanine dipeptide determined by liquid-crystal NMR. J. C. Weisshaar, C. Weise
457. Infrared studies of nucleotide binding to RecA. C. M. Schwartz, J. A. Rudnick, G. MacDonald
458. Large-scale density functional investigation of arginase: A binuclear manganese metalloenzyme. I. Ivanov, M. L. Klein
459. Measurement of charge-density distribution of Mesulergine, a dopamine agonist, by X-ray diffraction. C. L. Klein Stevens, N. Zhu, E. D. Stevens
460. Modeling cyclic dipetides and calculations of their UV CD spectra. K. L. Carlson, M. R. Hoffmann, K. A. Thomasson
461. Conformational analysis of histamine tautomers. A. A. DeFusco III, K. D. Jordan
462. Dual-frequency 2-D-IR spectroscopy in peptides. I. Rubtsov, J. Wang, R. M. Hochstrasser
463. Brownian dynamic simulations of glyceraldehyde-3-phosphate dehydrogenase mutants binding F-actin. V. F. Waingeh, S. L. Lowe, K. A. Thomasson
464. Atomic force microscopy studies of the F1-ATPase rotary motor. C. L. Berrie, J. E. Headrick, S. Kodeboyina, M. L. Richter
465. Thermodynamics of metabolism from the point of view of semigrand partition functions. R. A. Alberty
Section A
Convention Center -- Room 283
M. Challacombe, Presiding
M. P. Head-Gordon and E. A. Carter, Organizers8:30 —466. A new method for the calculation of the energies and lifetimes of excited species near surfaces. P. J. Nordlander
9:10 —467. Prediction of crystal structure and phase stability with first-principles methods. G. Ceder
9:50 —468. Modeling molecular electronic devices: Challenges for electronic structure theory. S. N. Yaliraki
10:30 — Intermission.
10:50 —469. Nanoscale self-assembly and pattern formation on surfaces: Quantitative first-principles methods. V. Ozolins
11:30 —470. Wavelet basis calculation of Wannier functions. B. R. Johnson, S. D. Clow
11:50 —471. Multiscale modeling of shock-induced phase transitions: Using density functional theory and the finite element method to describe the Fe bcc to hcp martensitic phase transition. K. Caspersen, A. Lew, M. Ortiz, E. A. Carter
Section B
Convention Center -- Room 284
T. J. Minehardt, Presiding Q. Cui and C. Bustamante, Organizers
8:30 —472. Engine and brakes of ATP synthase. M. Yoshida
9:10 —473. Elastic power transmission between two rotary motors of ATP synthase. W. Junge
9:50 —474. Nanoseconds molecular dynamics simulation of primary mechanical energy-transfer steps in F1-ATP synthase. R. A. Böckmann, H. Grubmüller
10:30 — Intermission.
10:50 —475. Coupling proton movements to c-ring rotation in F1Fo-ATP synthase: Aqueous access channels and helix rotations at the a-c subunit interface. R. H. Fillingame
11:30 —476. Conformational transitions between high- and low-pH forms of subunit c of the ATP synthase: A computational study. P. Maragakis
Section C
Convention Center -- Room 286
U. Mohanty, Organizer, Presiding N. C. Stellwagen, Organizer
8:30 —477. The bending authors. R. E. Dickerson
9:10 —478. A-tracts, G-tracts, and generic DNA: A unified view of sequence-directed curvature. N. V. Hud
9:50 —479. Recent studies on A-tracts and sequence-dependent DNA curvature. T. E. Haran, A. Merling, N. Sagayadakova, I. Cohen
10:30 — Intermission.
10:50 —480. High-throughput approach for detection of DNA bending and flexibility based on cyclization. Y. Zhang, D. M. Crothers
11:30 —481. Measuring protein-induced DNA bending by cyclization of short DNA fragments. A. V. Vologodskii
11:50 —482. DNA structure without packing or bound protein. D. Macdonald, P. Lu
Section D
Convention Center -- Room 287
M. R. Gunner, Presiding A. Warshel and B. Eisenberg, Organizers
8:30 —483. Transport mechanism in bacteriorhodopsin. J. K. Lanyi
9:10 —484. Proton transfer in bacterial reaction centers. M. Y. Okamura
9:50 —485. Clusters of buried acidic residues play important roles in transmembrane proton-transfer proteins. M. R. Gunner, Y. Song, Z. Zhu
10:30 — Intermission.
10:50 —486. Structure of the pore region of the nicotinic-acetylcholine receptor ion channel: A molecular dynamics-simulation study. L. Saiz, M. Kline
11:30 —487. Computer simulation of proton channels. G. A. Voth
Section E
Convention Center -- Room 285
N. Halas and S. K. Buratto, Organizers
8:30 —488. Bioconjugated nanoparticles for biological sensing and imaging. S. Nie, W. E. Doering, D. J. Maxwell
9:10 —489. Optically responsive nanoshell composites. J. L. West, N. Halas, S. R. Sershen
9:50 —490. Smart dust: Photonic crystals derived from nanocrystalline porous Si. M. J. Sailor, F. Cunin, J. R. Link, S. N. Bhatia, Y. Y. Li, J. Dorvee, T. A. Schmedake, J. Koh
10:30 — Intermission.
10:50 —491. Fluorescent nanocrystal probes for cell surface receptors. S. J. Rosenthal, I. Tomlinson, J. Burton, J. Grey, J. Mason, P. Gresch, E. Sanders-Bush, L. DeFelice, R. Blakely
11:30 —492. Gas sensors based on metal oxide nanowires. A. Kolmakov, Y. Zhang, G. Cheng, M. Moskovits
Section F
Convention Center -- Room 277
M. Smith, Presiding A. G. Suits and C. Ng, Organizers
8:30 —493. State-selected ion-molecule reaction studies using the synchrotron-based pulsed-field-ionization method. X. Qian, T. Zhang, Y. Chiu, D. J. Levandier, J. S. Miller, R. Dressler, C. Ng
9:10 —494. State-to-state dynamics of elementary ion-molecule interactions. X. Yang, D. Dai, C. C. Wang, S. A. Harich
9:50 —495. VUV probing of nascent reaction products. H. Su, R. Bersohn
10:30 — Intermission.
10:50 —496. Measuring the kinetics of radical-radical reactions using repetitive time-of-flight mass spectrometry. C. Fockenberg
11:30 —497. Vacuum ultraviolet photoionization probing of flame chemistry. A. McIlroy, F. Qi, T. A. Cool, P. R. Westmoreland
Section A
Convention Center -- Room 283
C. Bustamante, Organizer, Presiding Q. Cui, Organizer
1:30 —498. Functional and structural insights into the mechanisms underlying processivity and directionality in the myosin superfamily. H. L. Sweeney
2:10 —499. Computer simulations of molecular recognition and catalysis in biomolecular systems. J. Aqvist
2:50 —500. Car-Parrinello simulations of ATP hydrolysis in myosin. T. J. Minehardt, R. Cooke, N. Marzari, R. Car, E. F. Pate
3:30 — Intermission.
3:50 —501. Molecular kinematics simulation of the power stroke in myosin. S. Fischer
4:10 —502. Dynamics of molecular motors investigated by normal-mode analysis. F. Tama, K. A. Taylor, C. L. Brooks III
Section B
Convention Center -- Room 284
M. L. Kopka, Presiding N. C. Stellwagen and U. Mohanty, Organizers
1:30 —503. Ligand-induced deformations of the DNA duplex. W. K. Olson
2:10 —504. DNA bending and gene regulation. Z. Shakked
2:50 —505. Hidden Markov models from molecular dynamics simulations of DNA deformations. D. L. Beveridge
3:30 — Intermission.
3:50 —506. Strain-induced TBP-DNA conformational change. J. D. Kahn, S. S. Majee, J. S. Byun, R. Cheong
4:30 —507. An unusual sugar conformation in the crystal structure of the first 10 bases of the RNA/DNA hybrid polypurine tract of HIV-1 can affect recognition. M. L. Kopka
4:50 —508. Cyclobutylpyrimidine dimer base flipping by DNA photolyase. R. J. Stanley, K. S. Christine, K. Yang, A. W. MacFarlane IV
Section C
Convention Center -- Room 286
D. Henderson, Presiding B. Eisenberg and A. Warshel, Organizers
1:30 —509. Ion-channel simulations: The importance of conformational flexibility as viewed by MD simulations. M. Sansom
2:10 —510. Solvation of atomic metal cations within benzene and water clusters. E. Alsharaeh, M. S. El-Shall
2:50 —511. Detection of ion selectiv ity in hydrated systems that model biological ion channels and ionophores. T. D. Vaden, P. Tarakeshwar, K. S. Kim, J. M. Lisy
3:10 —512. Ion channels as devices: Engineering analysis of protein function. B. Eisenberg
Section D
Convention Center -- Room 287
N. Halas and S. K. Buratto, Organizers
1:30 —513. A theoretical study of the mechanism of propene epoxidation on Au/TiO2. H. Metiu
2:10 —514. Photonic band gap composites. S. Foulger
2:30 —515. Nanoscale Ni growth on clean W(111) and S(4x4)/W(111): Faceting, site specificity, and reactivity. Q. Wu, H. Wang, T. E. Madey
2:50 —516. Molecular dynamics of electron transfer in dye-sensitized TiO2. G. R. Loppnow, L. C. T. Shoute
3:10 —517. Photocatalytic properties of organic nanoparticles in aqueous solution. A. Kim, T. G. Bjorklund, S. Lim, C. J. Bardeen
3:30 — Intermission.
3:50 —518. Self-assembled films of Pt and CdS nanocrystallites in polyelectrolytes: Parameters determining the kinetics of assembly and photoelectrochemical behavior. S. Ghannoum, M. Markarian, Y. Xin, J. Jaber, L. I. Halaoui
4:10 —519. Mechanical properties of nanocomposites with long-range order. G. B. McGonigle, S. H. Foulger
4:30 —520. Measurement of condensed-phase reaction kinetics in nanoparticles using single-particle mass spectrometry. D. Lee, H. Sakurai, R. Mehadavan, M. R. Zachariah
4:50 —521. Nanoexplosives: The role of nanoparticles in b RDX polymorphs. P. Torres, N. Mina, S. P. Hernandez, M. E. Castro, R. T. Lareau, R. T. Chamberlain
Section E
Convention Center -- Room 285
P. Guyon, Presiding A. G. Suits and C. Ng, Organizers
1:30 —522. Photoelectron spectroscopy of solvate ions in aqueous solutions, using EUV/VUV radiation. M. Faubel
2:10 —523. Femtosecond photoelectron spectroscopy of dissociating molecules. S. R. Leone
2:50 —524.
Dynamics of Rydberg-excited
1,3-cyclohexadiene. N. Kuthirummal, J. L. Gosselin, P. M. Weber
3:10 —525. Photoionization and photoelectron spectroscopy of He
nanodroplets. D. M. Neumark, D. Peterka, L. Poisson, M. Ahmed
3:30 — Intermission.
3:50 —526. Inner-shell photodetachment of negative ions. N. Berrah
4:30 —527. PEPICO studies with velocity focusing of threshold electrons. T. Baer, B. Sztaray