D. M. Jonas, Organizer, Presiding
8:20 - 1. Hydrogen bond dynamics probed with vibrational echo correlation spectroscopy. M. D. Fayer, T. Steinel, J. B. Asbury
9:00 - 2. Vibrational echo correlation spectroscopy as a new probe of complex dynamics and mixtures. J. B. Asbury, T. Steinel, M. D. Fayer
9:20 - 3. X-ray absorption spectroscopy of solvated iron pentacarbonyl measured with an ultrafast laser-driven x-ray source. C. Rose-Petruck, T. Lee, F. Benesch, Y. Jiang
9:50 - 4. 3D view of signal generation and propagation in femtosecond four-wave mixing. N. Belabas, D. M. Jonas
10:20 - Intermission.
10:40 - 5. "2-D Polarizability response measurements of solvation and simulation of mid-IR pulse propagation in dense liquids. N. F. Scherer
11:20 - 6. Photoacid-base neutralization reactions studied with ultrafast infrared spectroscopy. M. Rini, O. F. Mohammed, B. Magnes, A. Usman, E. T. J. Nibbering, E. Pines
H. Reisler, Presiding
8:00 - 7. Argon Pre-dissociation Infrared Spectroscopy of trapped intermediates in the O- + CH4 -> OH- + CH3 reaction. G. H. Weddle, E. G. Diken, E. A. Price, S. A. Corcelli, J. M. Headrick, M. Johnson
8:20 - 8. Dissociative photodetachment studies of acetate and formate anions. R. E. Continetti, Z. Lu
9:00 - 9. Probing the effects of molecular conformation on ionization dynamics using threshold ionization techniques. C. E. H. Dessent, M. S. Ford, X. Tong, K. Muller-Dethlefs
9:40 - 10. Photodissociation of the OH and SH radicals. D. H. Parker
10:20 - Intermission.
10:40 - 11. State-to-state photodissociation dynamics of OH radical via the A2S+ state: Fine-structure distributions of the O(3PJ) product. W. Zhou, Y. Yuan, J. Zhang
11:00 - 12. Rotationally resolved infrared spectroscopy of the hydroxymethyl radical (CH2OH). L. Feng, J. Wei, H. Reisler
11:20 - 13. Imaging mechanistic pathways in photodissociation. C. Vallance, M. Brouard, M. J. Bass, A. P. Clark, B. Martinez Haya
Cosponsored with ANYL
R. Orlando, Presiding
8:20 - 14. Mass Spectrometric Approaches for Comprehensive, Quantitative and Ultra-sensitive High Throughput Proteomics. R. D. Smith
9:00 - 15. Dynamic proteome profiling of Drosophila early development stages and B cell biogenesis using metabolic labeling. A. J. R. Heck, E. P. Romijn, M. Monti, J. Krijgsveld
9:40 - 16. Developing IM-MS as a proteomics-mass spectral imaging tool. D. H. Russell
10:20 - Intermission.
10:40 - 17. Towards comprehensive proteomics of cells. J. Yates
11:20 - 18. High throughput mass spectrometry for the identification and typing of biowarfare agents and pathogens associated with emerging infectious diseases: The TIGER approach. S. A. Hofstadler, D. J. Ecker, L. B. Blyn, R. Sampath, J. Drader, Y. Jiang, J. C. Hannis, T. Hall, M. Eshoo, J. McNeil, D. Robbins, D. Knize, K. Rudnick, E. Moradi, D. Moore, A. Desai, J. Penhune, D. Sofianos, N. Freed, K. Russell
R. Parson, Organizer, Presiding
8:00 - 19. Dynamics in helium nanodroplets. K. K. Lehmann
8:40 - 20. Fragmentation dynamics of ionized neon clusters in helium nanodroplets. N. Halberstadt, D. Bonhommeau, A. Viel
9:20 - 21. Path integral method to study rotations in doped helium clusters: application to HeN-OCS and HeN-N2O. P. N. Roy, N. Blinov
9:40 - 22. Molecular dynamics in cryogenic quantum solids. R. J. Hinde
10:20 - Intermission.
10:40 - 23. Quasi-classical simulations of photodissociation and caging of hydrogen halides in a cryogenic rare gas environment. P. Jungwirth, P. Slavicek
11:20 - 24. Simulations of negatively-charged water clusters. K. D. Jordan, F. Wang
Cosponsored with PRES
U. Banin and R. Weisman, Presiding
8:00 - 25. Nanotubes and Nanocrystals. M. S. Dresselhaus
8:40 - 26. Inorganic Nanotubes for Nanofluidic Applications. P. Yang
9:20 - 27. Optical studies of the mechanism of lasing in single cadmium sulfide nanowires. R. Agarwal, C. J. Barrelet, O. Hayden, C. M. Lieber
9:40 - 28. Nanowiring Enzymes to Carbon Nanotube Probes. P. Collier, M. J. Esplandiu, V. G. Bittner, I. R. Shapiro
10:00 - 29. Nanowire solar cells. M. D. Law, L. E. Greene, K. Kadnikova, J. Liu, J. M. J. Frechet, P. Yang
10:20 - Intermission.
10:40 - 30. Integration of colloidal nanocrystals into electrical devices. Y. Cui, A. P. Alivisatos
11:20 - 31. Electronics and mechanics with carbon nanotubes. P. L. McEuen
Cosponsored with PRES
N. Halas, Presiding
8:20 - 32. Single molecule fluctuating chemical kinetics in zeptoliter volumes. W. W. Webb
9:00 - 33. Nanoscale Chemical and Materials Characterization with Near-Field Microscopy and Spectroscopy. S. J. Stranick, B. Chase, C. A. Michaels
9:40 - 34. Near-field optical interactions excited by a field enhancement effect. A. Bouhelier, M. R. Beversluis, L. Novotny
10:20 - Intermission.
10:40 - 35. Nanoscopic nonlinear optical interactions. P. N. Prasad, Y. Shen, P. Markowicz
11:20 - 36. Application of Solid Immersion Lens Techniques to High-Resolution Subsurface Microscopy and Thermal Imaging. M. S. Unlu, M. G. Eraslan, Z. Liu, A. N. Vamivakas, S. A. Thorne, S. B. Ippolito, B. B. Goldberg
N. F. Scherer, Presiding
1:20 - 37. Sub-5fs spectroscopy. T. Kobayashi
2:00 - 38. Using femtosecond polarization spectroscopy to determine vibrational symmetry. D. A. Farrow, W. Qian, E. R. Smith, D. M. Jonas
2:20 - 39. Vibrational mode coupling via an external field as a control mechanism in SRS. S. A. Malinovskaya, P. R. Berman, P. H. Bucksbaum
2:40 - 40. Terahertz emission spectroscopy: From molecular monolayers to magnetic thin films. S. M. Harrel, J. M. Schleicher, E. Beaurepaire, C. Schmuttenmaer
3:20 - Intermission.
3:40 - 41. Ultrafast hydration dynamics of proteins. D. Zhong
4:00 - 42. Molecular structure and dynamics observed by ultrafast photoionization via Rydberg states. P. M. Weber, N. Kuthirummal, W. Cheng, J. L. Gosselin
4:20 - 43. Revealing reaction mechanisms from coherent wavepacket dynamics. S. Lochbrunne
M. Johnson, Organizer, Presiding
1:20 - 44. The Influence of Solvation on the Dynamics of Cluster-Ion Reactions. A. W. Castleman Jr.
2:00 - 45. Molecular picture of solvent separated ion pairs in hydrogen bonded clusters: The role of water in forming effective bridges that stabilize charge separation*. S. S. Xantheas
2:40 - 46. Photoelectron Spectroscopy of Cluster Anions. K. H. Bowen Jr.
3:20 - Intermission.
3:40 - 47. Amino acid/halide clusters: Zwitterions vs. neutral structures. S. R. Kass
4:20 - 48. Molecular beams studies of elementary processes on ice surfaces: Can the ionic dissociation of HCl be spontaneous? P. Ayotte, M. Hébert, P. Marchand
5:00 - 49. Population-modulated electron attachment spectroscopy: A new route for size-selective characterization of neutral molecules and clusters. W. H. Robertson, E. G. Diken, M. A. Johnson
Cosponsored with ANYL
J. A. Leary, Presiding
1:20 - 50. Profiling oligosaccharides diversity by infrared multiphoton dissociation. C. B. Lebrilla
2:00 - 51. Partitioning of solvent effects and intrinsic interactions in the association of biological complexes. J. S. Klassen, E. N. Kitova, D. R. Bundle
2:40 - 52. Studying protein carbohydrate interactions with mass spectrometry and molecular dynamics. R. Orlando, D. A. King, C. Bergman, R. J. Woods, J. Barnes
3:20 - Intermission.
3:40 - 53. Optimizing mass spectrometry for applications in glycobiology. C. E. Costello, P. B. O'Connor, J. Zaia
4:20 - 54. Mass spectrometric approaches for assessing carbohydrate structure and function in bacterial pathogenesis. B. Gibson
C. C. Martens, Presiding
1:20 - 55. Quantum time-correlation functions from classical mechanics: Applications to vibrational energy relaxation and diffusion in liquids. J. L. Skinner
2:00 - 56. Simulations of vibrational relaxation. W. H. Thompson, S. Li
2:40 - 57. Theoretical descriptions of vibrational relaxation in neat liquids of polar and nonpolar molecules. T. S. Gulmen, E. L. Sibert III, R. Rey
3:20 - Intermission.
3:40 - 58. Solvation in supercritical water. J. Duan, H. J. Kim
4:00 - 59. Simulation of quantum molecular dynamics in the condensed phase: Rate constants, correlation functions and nonequilibrium dynamics. E. Geva, Q. Shi
4:40 - 60. Molecular interpretation of 3-rd order Raman spectra in liquids: A case study. R. M. Stratt, A. Ma
Cosponsored with PRES
P. McEuen and P. Collier, Presiding
1:20 - 61. Carbon Nanotube Electronics and Optoelectronics. P. Avouris
2:00 - 62. Tuning emission regimes in semiconductor nanocrystals: From solid-state lighting and LEDs to multicolor lasing. V. I. Klimov
2:40 - 63. Ultrafast carrier dynamics in single-walled carbon nanotubes probed by femtosecond spectroscopy. Y. Ma, J. Stenger, J. Zimmermann, S. M. Bachilo, R. E. Smalley, R. B. Weisman, G. R. Fleming
3:00 - 64. Single nanocrystal photoluminescence excitation spectroscopy: The first look into the structure of excited states not obscured by ensemble averaging. P. J. Cox, H. Htoon, J. A. Hollingsworth, V. I. Klimov
3:20 - Intermission.
3:40 - 65. Semiconductor quantum rods: synthesis, properties and optical gain. U. Banin
4:20 - 66. Fluorescence spectroscopy of single-walled carbon nanotubes: a new tool for basic and applied research. R. B. Weisman
5:00 - 67. Photoluminescence of individual single-walled carbon nanotubes. A. Hartschuh, H. N. Pedrosa, L. Novotny, T. D. Krauss
Cosponsored with PRES
S. W. Hell, Presiding
1:20 - 68. Tip-scattering near-field microscopy in the infrared. F. Keilmann
2:00 - 69. Spectral self-interference fluorescence microscopy. B. B. Goldberg, A. K. Swan, L. Moiseev, M. Dogan, W. C. Karl, B. Davis, C. A. Cantor, M. B. Goldberg, M. S. Unlu
2:40 - 70. Virus-encapsulated optical probes. B. Dragnea, E. Kwak, C. Chen, D. Amarie, C. C. Kao, T. Onuta, P. Park, W. L. Schaich
3:20 - Intermission.
3:40 - 71. Single-molecule nano-optics. B. Hecht
4:20 - 72. Applications of near-field scanning optical microscopy to organic light-emitting electrochemical cell and field-effect transistor materials and devices. M. A. Summers, L. Edman, J. Swenson, A. J. Heeger, S. K. Buratto
4:40 - 73. Using two-photon standing wave microscopy to study motions on the 100 nm lengthscale. S. K. Davis, C. J. Bardeen
N. Belabas, Presiding
8:20 - 74. Three-pulse femtosecond anisotropy technique for examining anomalous rotational diffusion and energy transfer. K. M. Gaab, C. J. Bardeen
8:50 - 75. Laser alignment of molecules with short laser pulses. H. Stapelfeldt
9:30 - 76. Switched wavepackets and field free molecular axis alignment. J. G. Underwood, B. J. Sussman, A. Stolow
10:00 - 77. Vibrational couplings and dynamics of transmembrane peptides studied with 2D IR spectroscopy. M. T. Zanni, P. Mukherjee, E. C. fulmer, A. T. Krummel, I. T. Arkin
10:20 - Intermission.
10:40 - 78. Hydrogen bond dynamics in water: Vibrational echoes and 2D IR spectroscopy. C. J. Fecko, J. J. Loparo, J. D. Eaves, P. L. Geissler, A. Tokmakoff
11:20 - 79. Vibrational climbing in carboxyhemoglobin by use of stretched infrared pulses. C. Ventalon, J. M. Fraser, M. H. Vos, A. Alexandrou, J. Martin, M. Joffre
V. S. Batista, Presiding
8:20 - 80. Ab initio molecular dynamics investigations of anomalous charge transport mechanisms in solid and aqueous phases. M. E. Tuckerman
9:00 - 81. Isolation of biology-related molecules and their hydrated clusters from liquid beams. T. Kondow, J. Kohno, N. Toyama, F. Mafuné
9:40 - 82. Entrance channel complexes in helium nanodroplets: Infrared laser spectroscopy. R. E. Miller
10:20 - Intermission.
10:40 - 83. Infrared spectroscopy of radicals trapped in solid molecular hydrogen. D. T. Anderson
11:00 - 84. Photodissociation of ICN at the liquid/vapor interface of water. N. D. Winter, I. Benjamin
11:20 - 85. Dynamics of radicals in solution probed by femtosecond photodissociation and photodetachment. A. C. Moskun, X. Chen, S. E. Bradforth
Cosponsored with ANYL
M. L. Gross, Presiding
8:20 - 86. Two dimensional mass spectrometry of noncovalent complexes. E. R. Williams, S. Krishnaswamy, D. D. Garcia, J. C. Jurchen
9:00 - 87. The assembly of helical peptides into clusters and domains. M. F. Jarrold
9:40 - 88. Duplex formation and the onset of helicity in oligonucleotides. J. Gidden, E. Shammel Baker, A. Ferzoco, M. T. Bowers
10:20 - Intermission.
10:40 - 89. Tandem Mass Spectrometry of Supramolecular Assemblies. C. V. Robinson
11:20 - 90. Mass spectrometry view of the proteasome. J. A. Loo, B. Berhane, C. F. Silverio, K. M. Wooding, Y. Xie
M. A. Ratner, Presiding
8:00 - 91. From electronic structure theory to electronic spectroscopy. M. Nooijen
8:40 - 92. Nonadiabatic dynamics on interpolated diabatic potentials. C. R. Evenhuis, M. A. Collins, X. Lin, D. H. Zhang
9:20 - 93. Dynamics Density Functional Theory: A tool for studies
of coalescence of nanoparticles. L. Wang
10:00 - 94. A new efficient and accurate reaction path following algorithm. H. P. Hratchian, H. B. Schlegel
10:20 - Intermission.
10:40 - 95. Electron-proton correlation in the nuclear-electronic orbital method: Applications to hydrogen tunneling systems. S. Hammes-Schiffer
11:20 - 96. Semiclassical methods for electron dynamics. T. Van Voorhis
Cosponsored with PRES
U. Woggon and M. Fuhrer, Presiding
8:00 - 97. Self-Assembly of Mesoscopic “Amphiphiles”. C. A. Mirkin, S. Park, J. Lim, S. Chung
8:40 - 98. Manipulating Carbon Nanotubes with Nucleic Acids. M. Zheng
9:20 - 99. pH-dependent fluorescence of single-walled carbon nanotubes in aqueous suspension. D. Tsyboulski, S. M. Bachilo, R. B. Weisman
9:40 - 100. In situ growth of quantum dots on nanotube surfaces. S. Banerjee, S. S. Wong
10:00 - 101. Investigations on the effect of colloidal catalysis on the size and shape of transition metal nanocrystals. R. Narayanan, M. A. El-Sayed
10:20 - Intermission.
10:40 - 102. Electron transport in short macromolecular carbon nanotubes. A. Javey, H. Dai
11:20 - 103. Metallic nanorods and nanowires: synthesis, physical properties, and their use as templates for making hollow nanotubes. C. J. Murphy
Cosponsored with PRES
B. B. Goldberg, Presiding
8:00 - 104. Single molecule charge transfer probed by cyclic voltammetry-single molecule spectroscopy. A. J. Gesquiere, S. Park, P. F. Barbara
8:40 - 105. Live Cell Imaging with Near-Field Optics. L. Kapkiai, D. Moore-Nichols, J. Carnell, R. C. Dunn
9:20 - 106. Probing energy transfer in molecular semiconductor thin films on a nanometer scale using NSOM. S. K. Buratto
9:40 - 107. Single molecule orientations determined by direct emission pattern imaging. M. A. Lieb, J. M. Z. Zavislan, L. Novotny
10:00 - Intermission.
10:20 - 108. Liquid Crystal and Charge Carrier Dynamics in Photorefractive Organic Thin Films. D. A. Higgins, J. E. Hall, A. Xie
11:00 - 109. Tailoring the near field for enhanced spectroscopies below the diffraction limit. N. Halas
11:40 - 110. Near field studies of RNA folding kinetics by single molecule FRET. D. J. Nesbitt, J. H. Hodak, A. Pardi, C. Downey
J. G. Underwood, Presiding
1:20 - 111. Towards imaging molecular dynamics with attosecond precision. P. B. Corkum
2:00 - 112. Four-wave mixing techniques applied to the investigation of non-adiabatic dynamics in polyatomic molecules. M. Schmitt, T. Siebert, R. Maksimenka, B. Dietzek
2:30 - 113. Two color photon echo peakshift: Probing electronic coupling in phthalocyanine dimers. B. S. Prall, D. Y. Parkinson, M. Yang, G. R. Fleming, N. Ishikawa
3:00 - 114. Femtosecond time-resolved photofragment translational spectroscopy: Applications to complex photodissociation reactions. P. Cheng, W. Chen, J. Ho
3:20 - Intermission.
3:40 - 115. Femtosecond time-resolved photoelectron/photoion coincidence imaging. C. C. Hayden
4:20 - 116. Using COLTRIMS to probe the dynamics of small molecules on a fs time scale. C. L. Cocke
M. A. Collins, Presiding
1:20 - 117. Infrared spectroscopy of intracluster reactions and solvation in metal ion complexes. M. A. Duncan
2:00 - 118. Threshold Photoionization and Photoion-Pair Production: Dynamics and Spectroscopy. J. W. Hepburn, Q. Hu
2:40 - 119. Intermolecular potentials and non-adiabatic effects in complexes of open-shell molecules. A. van der Avoird, G. C. Groenenboom, J. A. Klos, V. F. Lotrich
3:20 - Intermission.
3:40 - 120. Diffusion Monte Carlo studies of the structure, spectroscopy and dynamics of radials. A. B. McCoy
4:20 - 121. Role of the electron spin in non-bonding interactions of group 14 atoms with rare gases. P. J. Dagdigian
5:00 - 122. Bound states of open-shell complexes: Coupling of unquenched angular momentum to rotation in OH-acetylene complexes. M. D. Marshall, M. I. Lester
Cosponsored with ANYL
E. R. Williams, Presiding
1:20 - 123. Protein-protein interaction dynamics by amide H/2H exchange mass spectrometry. E. A. Komives
2:00 - 124. Kinetics and equilibria of protein-ligand interactions by mass spectrometry and H/D amide exchange. M. L. Gross, M. M. Zhu, D. L. Rempel, R. Chitta
2:40 - 125. Mapping protein energy landscapes using H/D exchange. I. A. Kaltashov
3:20 - Intermission.
3:40 - 126. Measuring Gas Phase Structures of LHRH Variants: Is it Relevant to Biologists? P. Barran, N. Polfer, T. Wyttenbach, M. T. Bowers, R. P. Millar
4:20 - 127. Mass Spectrometry and Structural Biology of Ion Channels. M. Cadene, B. T. Chait
4:40 - 128. Data mining of 30,000 peptide dissociation spectra: how cleavage varies with charge. Y. Huang, V. H. Wysocki, L. Ji, J. M. Triscari, R. D. Smith, L. Pasa-Tolic, G. A. Anderson, M. S. Lipton
F. J. Aoiz, Presiding
1:20 - 129. Using the semiclassical initial value representation to add quantum effects to classical molecular dynamics simulations. W. H. Miller
2:00 - 130. Semiclassical IVR and experimental NMR; how to use signal processing to improve performance. S. D. Kunikeev, H. S. Taylor
2:40 - 131. Matching-Pursuit for simulations of quantum processes. V. S. Batista
3:20 - Intermission.
3:40 - 132. Novel quasiclassical approaches for non-adiabatic molecular dynamics. O. V. Prezhdo
4:20 - 133. On the dynamics of coupled Bohmian and phase-space variables: A new hybrid quantum-classical approach. I. Burghardt, G. Parlant
4:40 - 134. Forward-backward semiclassical dynamics: Theory and application to quantum fluids. N. Makri
Cosponsored with PRES
S. S. Wong and M. Zheng, Presiding
1:20 - 135. Charged colloid quantum dots. Photophysics and transport. P. Guyot-Sionnest, C. Wang, B. Wehrenberg, D. Yu
2:00 - 136. Functionalization of Carbon Nanotubes. J. M. Tour
2:40 - 137. Electrochemical gating and redox processes in carbon nanotube transistors. M. Shim
3:00 - 138. Langmuir monolayers of ferrite nanocrystals: Preparation, magnetic and magneto-electronic properties. G. Markovich, T. Meron, T. Fried, P. Poddar, T. Telem-Shafir, G. Shemer
3:20 - Intermission.
3:40 - 139. High mobility semiconducting nanotubes for nanoelectronics. M. S. Fuhrer, B. M. Kim, T. Durkop, T. Brintlinger, E. Cobas
4:20 - 140. Nanocrystals for controlling photons in single and coupled microspheres. U. Woggon, B. Möller, M. Artemyev
5:00 - 141. Extinction spectra of nanoparticle arrays: The influence of size, shape, and interparticle spacing. S. Zou, L. Zhao, N. Janel, G. C. Schatz
Cosponsored with PRES
F. Keilmann, Presiding
1:20 - 142. Far-field fluorescence nanoscopy. S. W. Hell, M. Dyba, V. Westphal, L. Kastrup
2:00 - 143. Zero-mode waveguides for single molecule spectroscopy and DNA sequencing. M. J. Levene
2:40 - 144. Nanometer-scale imaging of self-organized protein patterns at lipid bilayer junctions. R. Parthasarathy, J. T. Groves
3:00 - 145. Localized photoconductivity measurements of conjugated polymer materials using near-field scanning optical microscopy. J. M. Imhof, G. A. Brasher, D. A. Vanden Bout
3:20 - Intermission.
3:40 - 146. Plasmon-enhanced near-field Raman spectroscopy of molecules and nano-crystals. S. Kawata
4:20 - 147. Electronic properties of nanowires and their effect on catalysis. H. Metiu
Z. Schulten, Organizer, Presiding
1:10 - Introductory Remarks.
1:20 - 148. CASP: Progress, bottlenecks and prognosis. J. Moult
2:00 - 149. The emerging science of protein structure prediction. P. G. Wolynes
2:40 - 150. The rough energy landscape of folded and unfolded proteins. M. Gruebele
3:20 - Intermission.
3:40 - 151. Molecular anatomy: Building complexes and cell networks from. R. B. Russell
4:20 - 152. T-jump infrared absorption detected protein folding kinetics. H. Ma, M. Gruebele
D. J. Nesbitt, Organizer
8:00 - 10:00
249, 250, 251, 252, 253, 254, 255, 256, 298, 317, 319, 320, 321, 323, 327, 333, 334, 336, 344, 368, 379, 384, 389, 392, 394, 396, 397, 398, 399, 425, 430, 435, 439, 445, 447, 452, 456, 458, 462, 466, 468, 469.
Cosponsored with WCC
D. J. Nesbitt, Organizer, Presiding
8:20 - 153. Anion photochemistry: Free radicals, clusters, and time evolving states. W. C. Lineberger
9:00 - 154. Indeterminacies in molecular spectroscopy. J. K. G. Watson
9:40 - 155. Some interesting problems in atmospheric chemistry: Old perspectives and new challenges. B. J. Finlayson-Pitts
10:20 - Intermission.
10:35 - 156. Imaging and kinetics of surface reactions: Fundamental phenomena with applications to important problems. J. C. Hemminger
11:15 - 157. Chemical dynamics at metal surfaces. J. C. Tully
Cosponsored with WCC
D. J. Nesbitt, Organizer, Presiding
1:15 - 158. Nanowires and nanoscale science: Building towards future technologies. C. M. Lieber
1:55 - 159. Progress in Organic Light Emitting Diodes. C. W. Tang, S. A. Van Slyke
2:35 - 160. Solid-state NMR investigations of the structure and dynamics of disordered and membrane-bound proteins. M. Hong
3:15 - Intermission.
3:30 - 161. Liquids near the glassy bottom of the liquid state: What is going on? C. A. Angell
4:10 - 162. The wonders of poly(ethylene oxide) in solution. S. C. Greer
4:50 - 163. Electron Transfer - Molecules, Junctions and Between. M. A. Ratner
P. B. Corkum, Presiding
8:20 - 164. Ultrafast X-ray studies of material dynamics. R. Falcone
9:00 - 165. Femtosecond electron diffraction studies of barrier crossing dynamics: Towards "making the molecular movie". R. J. D. Miller
9:40 - 166. Ultrafast coherent control in x-ray scattering. P. H. Bucksbaum, D. A. Reis
10:20 - Intermission.
10:40 - 167. Coherent control for vibrational microspectroscopy applications. D. Oron, N. Dudovich, Y. Silberberg
11:20 - 168. Femtosecond pulse shaping for biological imaging. W. S. Warren
M. H. Alexander, Organizer, Presiding
8:00 - 169. Reaction dynamics of highly vibrationally excited molecules and chlorine radicals. A. S. Mullin
8:20 - 170. Crossed beam reactive scattering of open shell species using "soft" electron impact ionization for product detection: Primary products, branching ratios, and reaction dynamics. P. Casavecchia
9:00 - 171. Dynamics of abstraction reactions of polyatomic molecules. A. J. Orr-Ewing, C. Murray, S. Rudic, J. N. Harvey
9:40 - 172. From pair correlation to reactive resonance in a six-atom reaction. K. Liu, J. J. Lin, W. Shiu, J. Zhou
10:20 - Intermission.
10:40 - 173. Real wave packet reactive scattering of open shell species in combustion, atmospheric, and astrophysical processes. C. Petrongolo, P. Gamallo, M. González, P. Defazio
11:00 - 174. VTST for radical reactions: from low temperatures to combustion. Y. Georgievskii, S. J. Klippenstein, L. B. Harding
11:20 - 175. Stereodynamics of simple reactions: How does the direction of the initial rotation control the reactivity. F. J. Aoiz, L. Banares, M. P. Miranda
Cosponsored with ANYL
M. T. Rodgers, Presiding
8:20 - 176. Noncovalent enzyme-ligand complexes: gas and solution phase studies. J. A. Leary
9:00 - 177. Integrating surface-induced dissociation into simple TOF mass spectrometers. V. H. Wysocki, C. Gamage, Z. Qi, F. Fernandez
9:40 - 178. Ion soft land as a preparative method: Protein microarrays generated by mass spectrometry. R. G. Cooks, Z. Ouyang, Z. Takats, B. Gologan, T. M. Blake, V. J. Davisson
10:20 - Intermission.
10:40 - 179. Field induced droplet ionization: A new window on the world of biomolecules in the gas phase. J. L. Beauchamp, R. L. Grimm
11:20 - 180. Profiling intact proteins from cells by MALDI-MS. R. R. Ogorzalek Loo, F. Hung, R. Hayes, J. A. Loo
11:40 - 181. The curved field reflectron: PSD and CID without scanning, stepping or lifting. R. J. Cotter, B. D. Gardner, S. Iltchenko, D. Wang, R. Gundry
J. M. Bowman, Presiding
8:00 - 182. Mixed quantum-classical dynamics. J. C. Tully
8:40 - 183. Mixed quantum and classical nonadiabatic dynamics and relaxation of the aqueous dielectron. R. E. Larsen, B. J. Schwartz
9:00 - 184. Trajectory surface hopping studies of intersystem crossing. B. Maiti, G. C. Schatz
9:40 - 185. Applications of QM, QM+MM, and QM/MM direct dynamics simulations. W. L. Hase
10:20 - Intermission.
10:40 - 186. Approximate simulations of quantum dynamics for systems of many stoms: Separable methods and extensions. R. B. Gerber, E. Fredj, P. Jungwirth
11:20 - 187. Time propagation of the quantum-classical density matrix for electronically excited molecular systems. D. A. Micha, A. Reyes, A. Pacheco, B. Thorndyke
Cosponsored with PRES
Y. Xia and M. Maillard, Presiding
8:00 - 188. Growth of Ultralong and Aligned Single Walled Carbon Nanotubes Using a "Fast Heating" Chemical Vapor Deposition Method. J. Liu
8:40 - 189. Strategy and Design in Transition Metal Oxide Nanocrystal Synthesis. S. O'Brien, M. Yin
9:20 - 190. Temperature dependence of optical transitions in single-walled carbon nanotubes. S. M. Bachilo, R. B. Weisman
9:40 - 191. Colloidal nanocrystal heterostructures with core/shell, linear, and branched topology. D. J. Milliron, S. Hughes, A. P. Alivisatos
10:00 - 192. Crystallographic alignment of high density gallium nitride nanowire arrays. P. J. Pauzauskie, T. Kuykendall, D. J. Sirbuly, J. D. Denlinger, P. Yang
10:20 - Intermission.
10:40 - 193. Controlling the structure of single-walled carbon nanotube with purposely designed heterogeneous catalysts. D. E. Resasco, J. E. Herrera, L. Balzano
11:20 - 194. Applications of Quantum Dots with Near-Unity Quantum Efficiencies. C. Z. Hotz, J. A. Treadway, D. A. Zehnder
Cosponsored with PRES
L. Novotny, Organizer, Presiding
8:20 - 195. Playing with Lightning: Fluorescence Apertureless Near Field Microscopy. S. R. Quake
9:00 - 196. Spectral focusing: High resolution CARS microscopy with broad-band pulses. A. Zumbusch, T. Hellerer, A. Enejder, O. Burkacky
9:40 - 197. Correlated topographic and spectroscopic imaging beyond diffraction limit by metallic tip-enhanced near-field fluorescence lifetime microscopy. D. Hu, M. Micic, N. Klymyshyn, Y. D. Suh, H. P. Lu
10:00 - 198. Slow diffusion of single molecules in solution near periodic nano-structured templates. E. Mei, A. Sharonov, F. Gao, R. M. Hochstrasser
10:20 - Intermission.
10:40 - 199. New tools for nanoscale analyses. P. S. Weiss
11:20 - 200. Near-field scanning optical microscopy studies of interchain species in MEH-PPV films. R. D. Schaller, L. F. Lee, J. C. Johnson, R. J. Saykally, T. Nguyen, B. J. Schwartz, J. S. Vieceli, I. Benjamin
M. Gruebele, Presiding
8:20 - 201. Proteome Scale Protein Fold and Function Prediction. J. Skolnick
9:00 - 202. Comparative analysis of protein thermal adaptation. G. J. Olsen
9:40 - 203. The TIM barrel motif: alternative solutions to a common folding problem. R. C. Matthews
10:20 - Intermission.
10:40 - 204. Protein folding in cages. D. Thirumalai
11:20 - 205. Evolution of Structure in the Aminoacyl-tRNA Synthetases. P. M. O'Donoghue, Z. Luthey-Schulten
R. J. D. Miller, Presiding
1:20 - 206. Multiphoton EUV photonics and applications in ultrafast chemical spectroscopies. H. C. Kapteyn, M. M. Murnane
2:00 - 207. Tunable two-dimensional femtosecond spectroscopy. T. Brixner, I. Stiopkin, M. Yang, G. R. Fleming
2:30 - 208. Relaxation dynamics in Hg(n)- : one and two electron dynamics in clusters. J. R. R. Verlet, A. E. Bragg, A. Kammrath, O. Cheshnovky, D. M. Neumark
3:00 - 209. Laser-induced ultrafast dynamics in C60 and electron correlation effects. G. Zhang, T. F. George, D. A. Jelski
3:20 - Intermission.
3:40 - 210. Ultrafast control of simple solution phase reactions. R. J. Sension, P. H. Bucksbaum, B. Pearson, E. Carroll, A. Florean, A. Prociuk
4:20 - 211. Strongly driven electrons - from slow photoelectron imaging to attosecond laser pulses and cluster explosions. M. J. J. Vrakking
W. C. Lineberger, Presiding
1:20 - 212. Probing the reactivity of metal oxide clusters using mass spectrometry and anion photoelectron spectroscopy. C. C. Jarrold
2:00 - 213. Visualisation of photodetachment dynamics in reactive cluster anions. A. Sanov, R. Mabbs, E. Surber
2:40 - 214. Photodetachment of multiply charged anions. L. Wang
3:20 - Intermission.
3:40 - 215. Photoelectron spectroscopy of gas phase fullerene dianions. J. M. Weber, O. T. Ehrler, F. Furche, M. Kappes
4:20 - 216. Time-resolved dynamics in mercury and carbon cluster anions. D. M. Neumark, O. Cheshnovksy, A. E. Bragg, J. Verlet, A. Kammrath
5:00 - 217. DC slice imaging as a probe of vector correlations in open-shell systems. D. Townsend, S. K. Lee, M. P. Minitti, A. G. Suits
Cosponsored with ANYL
V. H. Wysocki, Organizer, Presiding
1:20 - 218. Hydration energetics of metallated amino acids. P. B. Armentrout, R. M. Moision, S. Ye
2:00 - 219. Hydration of small peptides. T. Wyttenbach, D. Liu, M. T. Bowers
2:40 - 220. High pressure mass spectrometric investigations of clustering reactions of protonated amino acids and amino acid esters. T. B. McMahon, A. Simon, S. Raspopov
3:20 - Intermission.
3:40 - 221. Nucleic acid reactivity: model studies. J. K. Lee
4:20 - 222. Structures and energetics of metal ion – nucleobase complexes. M. T. Rodgers, Z. Yang
H. J. Kim, Presiding
1:20 - 223. Femtosecond and 2D Fourier transform experiments on Jahn-Teller dynamics. D. M. Jonas, D. A. Farrow, W. Qian, E. R. Smith, A. A. Ferro
2:00 - 224. Amide I vibrational dynamics of polypeptides: MD simulation studies and applications to coherent multidimensional vibrational spectroscopies. M. Cho
2:40 - 225. Reinterpreting the molecular origins of optical nonlinearity. G. J. Simpson
3:00 - 226. Classical and semiclassical vibrational echos. W. G. Noid, G. S. Ezra, R. F. Loring
3:20 - Intermission.
3:40 - 227. Ultrafast pulse shaping for control and automated learning in quantum systems. H. C. Kapteyn, M. M. Murnane
4:20 - 228. Quantum propagation on trajectory guided random grids of Coupled Coherent States. D. Shalashilin, M. Child
4:40 - 229. Structure, dynamics, and hydrogen bonding fluctuations of peptides probed by coherent infrared multidimensional spectra. S. Mukamel, D. Abramavicius, T. Hayashi, W. Zhuang, A. M. Moran, T. I. Jansen, R. Venkatramani
Cosponsored with PRES
J. Liu and D. E. Resasco, Presiding
1:20 - 230. Shape-controlled synthesis of nanostructured materials. Y. Xia
2:00 - 231. Single molecule Raman spectroscopy and shape-controlled nanocrystal growth related to plasmon excitation. M. Maillard, P. Huang, J. Jiang, K. Bosnick, L. Brus
2:40 - 232. Growth of gold nanorods on surfaces. G. Markovich, N. Taub, O. Krichevski, T. Fried
3:00 - 233. Synthesis and characterization of single crystal metallic nanowires. Y. Wu, J. Xiang, C. M. Lieber
3:20 - Intermission.
3:40 - 234. Plasmonic nanoparticles by rational design. N. Halas
4:20 - 235. Electronic structure of single-walled carbon nanotubes and interaction with atoms and molecules: synchrotron radiation photoelectron spectroscopy investigations. A. Goldoni, R. Larciprete, L. Petaccia, S. Lizzit
5:00 - 236. High-performance nanowire electronics and photonics on glass and plastic substrates. M. C. McAlpine, C. M. Lieber
Cosponsored with PRES
R. C. Dunn, Presiding
1:20 - 237. Single molecule detection: femtosecond dynamics on the nanometer scale. E. M. H. P. van Dijk, J. Hernando, M. F. García-Parajó, N. F. van Hulst
2:00 - 238. Nano-optics for infrared chemical imaging and heat assisted magnetic recording. G. C. Walker, B. B. Akhremitchev, L. Stebounova, T. E. Schlesinger, J. Bain, F. Chen
2:40 - 239. Coherent anti-Stokes Raman nano-imaging with metal-tip field enhancement. N. Hayazawa, T. Ichimura, M. Hashimoto, Y. Inouye, S. Kawata
3:00 - 240. Computed imaging and tomography for near-field optics. P. S. Carney
3:20 - Intermission.
3:40 - 241. Probing single molecules by surface enhanced Raman spectroscopy. A. J. Meixner, T. Vosgröne, A. Hartschuh, H. Kneppe, W. Plieth
4:20 - 242. Plasmon optics to localize and enhance chemical interaction. O. J. F. Martin
C. R. Matthews, Organizer, Presiding
1:20 - 243. Evolution of proteins from peptides. A. Lupas
2:00 - 244. Exploring the protein funnel energy landscape for folding and function. J. N. Onuchic
2:40 - 245. Evolutionary optimized protein folding reactions. T. Kiefhaber
3:20 - Intermission.
3:40 - 246. Fold recognition without folds. K. K. Koretke, A. Lupas, R. B. Russell
4:20 - 247. Gatekeepers and protein folding: insights from the theoretical investigation of minimalist models. A. D. Stoycheva, J. N. Onuchic, C. L. Brooks III
D. J. Nesbitt, Organizer, Presiding
7:30 - 9:30
248. Coherent excitations in a two dimensional multi-chromophore macromolecule using ultra-fast nonlinear optical spectroscopy. S. A. Lahankar, T. Goodson III
249. Experimental and Theoretical Considerations of SO2 Adsorption on VOx Cluster Anions. R. B. Wyrwas Jr., J. A. Bradshaw, A. J. Leavitt, R. L. Whetten
250. Infrared signature of structural changes associated with the “magic” H3O+(H2O)20 cluster. J. Shin, N. I. Hammer, E. G. Diken, J. M. Headrick, M. A. Johnson, R. S. Walters, T. D. Jaeger, M. A. Duncan, R. A. Christie, K. D. Jordan
251. Near ultraviolet photodissociation of vinoxy radical via the B2A" state: the H-atom product channel. K. Xu, G. Amaral, J. Zhang
252. Spectroscopy and photodissociation dynamics of microsolvated multiply-charged transition metal ions. R. B. Metz
253. Structure and dynamics of dipole-bound cluster anions. P. Jungwirth, M. Sindelka, S. Ronen, B. Schmidt, D. Nachtigallova, V. Spirko
254. Toward ab initio cavities in dielectric continuum models of solvation: Application to radicals and ions in water. M. Dupuis, D. M. Camaioni
255. Ultrafast infrared studies of orientational dynamics of cyanoferrates in solution and reverse micelles. G. M. Sando, Q. Zhong, J. C. Owrutsky
256. Vibrational spectroscopy of ions and radicals present in the interstellar medium and in planetary atmospheres: A theoretical study. G. M. Chaban
257. Ultrafast Selected Energy X-ray Absorption Spectroscopy (USEXAS) for Chemical Dynamics Studies. T. Guo, F. Shan, C. Houchines, J. E. Carter
258. Ultrafast spectroscopic studies on energy transfer processes in application of cationic conjugated polymer as DNA sensors. Q. Xu, B. J. Gaylord, S. Wang, G. C. Bazan, D. Moses, A. J. Heeger
259. Vibrational dynamics in five-coordinate, high-spin hemes. M. C. Simpson, J. R. Challa, T. Gunaratne
260. Ab initio characterization of van der Waals excited states of ClOO. K. K. Irikura
261. Ab initio study of the O2-N2O complex. W. M. Fawzy
262. Dynamics of charge-transfer-to-solvent relaxation in small iodide-solvent clusters. Q. K. Timerghazin, G. Peslherbe
263. Experimental approaches to measure the enthalpies of formation of organic radicals in solution. T. Autrey, J. Franz, D. M. Camaioni
264. Large-scale assembly of carbon nanotube-based circuit structures. S. Hong, S. Rao, L. Huang
265. Fluorescence from aromatic radical cations in sulfuric acid. J. F. Kauffman, J. Turner, M. W. Karl
266. Fabrication and Applications of Porous Silicon Structures Patterned by Dry-Removal Soft Lithography. D. J. Gargas, D. J. Sirbuly, G. M. Lowman, B. J. Scott, G. D. Stucky, S. K. Buratto
267. H2S dissociation on Fe(110) from first principles. E. A. Carter, D. E. Chang
268. Investigation of a two-state mechanism for reactions involving nitric oxide: Nonadiabatic quantum dynamics of FO + NO. J. M. Herbert, A. B. McCoy, J. F. Stanton
269. Potential for Single Walled Carbon Nanotube Purification via Polymer-Assisted Dispersion in Alcohols. J. H. Rouse, E. J. Siochi
270. Synthesis and characterization of uniform diameter single walled carbon nanotubes in Co-MCM-41. D. Ciuparu, Y. Chen, S. Lim, G. L. Haller, L. Pfefferle
271. Ion-surface scattering trajectories from first principles electronic structure and dynamics calculations of charge transfer lifetimes. E. A. Carter, K. Niedfeldt, P. Nordlander
272. Low-temperature emission spectra of individual single-wall carbon nanotubes: Multiplicity of subspecies within "single-species" nanotube ensembles. H. Htoon, M. J. O'Connell, P. J. Cox, S. K. Doorn, V. I. Klimov
273. Measurement of the elastic properties of metal nanorods by ultrafast spectroscopy. G. V. Hartland, M. Hu, X. Wang, P. Mulvaney, J. Sader
274. Photoinduced charge separation and charge transfer in CdSe quantum dots. P. V. Kamat, S. Sharma, V. Subramanian
275. Jet Spectroscopy and Excited State Dynamics of Diphenylmethyl Radical and its Derivatives. M. Tsuge, S. Hamatani, A. Kawai, K. Tsuji, K. Shibuya
276. Kinetics of oxidation of adenosine by t-butyoxyl radical. A. Mundra
277. Mixed-state kinetics in the collision-induced intersystem crossing of methylene*. G. E. Hall, A. Komissarov, A. Lin, T. J. Sears
278. Lanthanide(III)-based luminescent processable nanoparticles and their applications. F. C. van Veggel, J. W. Stouwdam, G. A. Hebbink, J. Huskens
279. Photophysics of quantum dots bound to amino acids, polypeptides and genetically engineered proteins. G. Rumbles, M. Jones, M. E. Himmel, S. Ding
280. Luminescence from PbS nanoparticles and their quenching with water. S. W. Buckner, P. A. Jelliss, R. Konold
281. Molecular Mechanism of the Reactions of Nitrous Oxide with Metal Atoms: A Theoretical Study. M. T. Nguyen, O. Tishchenko
282. New Spectroscopic Detection of Acetylene in the Highly-Excited Gerade Rydberg States. K. Misawa, K. Tsuji, A. Kawai, K. Shibuya
283. Self-assembled nanoporous origami silica crystals. I. Sokolov, Y. Kievsky
284. Melting of unsupported clusters and nanocrystals. G. A. Breaux, M. Jarrold
285. Nonadiabatic quantum dynamics using derivative propagation along quantum trajectories. G. Parlant, J. Julien
286. Nonequilibrium projection operator formulation of path integral centroid dynamics. S. Jang
287. Novel quasi-classical approach to complex autocorrelation function. P. R. Zdanska
288. Photonic nanowires investigated by simgle molecule fluorescence and atomic force microscopy. J. Hernando, P. A. J. de Witte, E. M. H. P. van Dijk, R. J. M. Nolte, A. E. Rowan, M. F. Garcia-Parajo, N. F. van Hulst
289. Slow structuring kinetics of the dense liquid precursor determines the rate of crystal nucleation. P. G. Vekilov, O. Galkin, L. F. Filobelo
290. Novel methods for producing transition metal doped nanoparticles. G. P. Glaspell II, A. Manivannan
291. Probing the interactions ion-molecule bimolecular reactions. M. R. Salazar
292. Surface chemistry of quantum dots. K. M. Gattás-Asfura, C. A. Constantine, G. Sui, J. Orbulescu, R. M. Leblanc
293. Probing the Intrinsic Electronic Structure of the Cubane [4Fe-4S] Cluster. X. Wang, S. Niu, X. Yang, S. K. Ibrahim, C. J. Pickett, T. Ichiye, L. Wang
294. PbSe nanocrystals: Auger processes, optical gain, and amplified spontaneous emission. R. D. Schaller, M. A. Petruska, V. I. Klimov
295. Pulsed-field-ionization ZEKE spectroscopy of metal complexes with multidentate ligands. D. Yang, X. Wang, S. Li, J. Fuller, B. Sohnlein, P. Bhowmik
296. Quantification of photoacid generation in photolithography at 157, 193 and 248 nm using a novel method. M. G. Ivan, J. C. Scaiano
297. Synthesis, microstructural characterization, and spectroscopic studies of "inverted" core/shell ZnSe/CdSe nanocrystals. S. A. Ivanov, J. Nanda, M. Achermann, V. I. Klimov
298. Quantum origin of anomalous isotope effect in ozone formation. D. Babikov, B. K. Kendrick, R. B. Walker, R. T. Pack
299. Reactions of atmospherically important nitrogen ion species at high temperatures: experiment and theory. A. Midey Jr., S. Popovic, A. Fernandez, S. Williams, A. A. Viggiano, P. Zhang, S. Irle, K. Morokuma
300. Protein structural information using FTIR, CD and Raman. A. L. Jenkins, R. A. Larsen, K. Akao, T. Williams
301. Reliable prediction of reaction rates in spin-forbidden reactions: Rational design of paramagnetic chromium catalysts. D. J. Doren, D. R. Fitzgerald, J. S. Hess, K. H. Theopold
302. Semiclassical dynamics based on linearized quantum force. V. A. Rassolov, S. Garashchuk
303. Superexcited state dynamics probed with an extreme-ultraviolet free electron laser. W. Li, R. R. Lucchese, A. G. Suits
304. The bond strength of water in water; solvent effects on the thermochemistry of hydroxyl radical in aqueous solvents. T. Autrey, D. M. Camaioni
305. Theory of open-shell metal atoms in cryogenic clusters. J. A. Boatz, R. J. Hinde, J. A. Sheehy, P. W. Langhoff
306. Thermochemistry, Kinetics and Kinetic Modeling on Atmospheric Reactions of the Benzene-OH - Adduct with O2. J. W. Bozzelli, C. Chen
307. Toward a unifying approach to coherent state theory: from nuclei to electrons. J. A. Morales
308. Ultraviolet photodissociation dynamics of n-propyl and iso-propyl radicals. W. Zhou, Y. Yuan, J. Zhang
309. Vertical Franck-Condon model: A general adiabatic approach for calculating electronic absorption spectra. A. Hazra, M. Nooijen
310. Vibrational dynamics from the molecule's perspective. J. D. Eaves, C. J. Fecko, J. J. Loparo, A. Tokmakoff, P. L. Geissler
311. Vibrational relaxation dynamics of cyanoferrates in solution. J. C. Owrutsky, G. M. Sando, Q. Zhong
312. ZEKE spectra of ArnI- (n=2-7) by quasi-classical calculation. P. R. Zdanska, N. Moiseyev, B. Schmidt, P. Jungwirth
313. A completely general method for utilizing highly accurate ab initio potentials in dynamical calculations. M. R. Salazar
314. A semiclassical study of decoherence of an anharmonic oscillator in a thermal bath. Y. Elran, P. Brumer
315. Canonical representations and efficient propagations schemes for Quantum-Gaussian-Classical dynamical models. P. Grochowski, B. Lesyng
316. Computational analysis and simulation of hydrogen chemisorption to carbon nanotubes: Energetics as a function of nanotube size and geometry. R. C. Brown, J. J. Vadnal, L. Karapuda
317. Dielectric properties of liquid water from first principles. M. Sharma, R. Car
318. Mixed quantum and classical dynamics with many electron wavefunctions: Efficient real-space configuration-interaction method for nonadiabatic dynamics. R. E. Larsen, B. J. Schwartz
319. Mixed quantum-classical dynamics of hydrated electrons in fluctuating-charge water. J. E. Aremu-Cole, G. Goodyear, S. J. Stuart
320. Mixed quantum/classical simulations of electron photodetachment in charge-transfer-to-solvent (CTTS) reactions. C. J. Smallwood, M. J. Bedard, W. B. Bosma, R. E. Larsen, B. J. Schwartz
321. Low temperature IR spectroscopy of water and ammonia ices. J. N. Stone, R. F. Ferrante, M. H. Moore
322. Menshutkin reaction in quadrupolar solvents. S. Dorairaj, H. J. Kim
323. Microsolvation and Acidity : Implications towards heterogeneous chemistry. M. Sharma, W. I. -. Kuo, R. Car, C. J. Mundy
324. Monte Carlo simulations of 1,2-dichloroethane in nanoconfined systems. A. K. Phillips, T. D. Shepherd, W. H. Thompson
325. Multi-walled carbon nanotube coatings for improved thermal contact. J. L. Sample, R. Osiander, K. Rebello, H. Saffarian
326. Non-Born-Oppenheimer quantum chemistry of atoms and molecules.
M. L. Cafiero
327. Novel structures of platinum and gold clusters
predicted from Density Functional Theory calculations. L. Xiao, L.
Wang
328. On the Dissolving Drop and Finite Speed Mass Diffusion and Relaxation.
K. R. Sharma
329. On the planarity of small gold clusters: A photoelectron spectroscopy and density-functional study. H. Zhai, H. Hakkinen, B. Yoon, U. Landman, X. Li, L. Wang
330. One color femtosecond laser photochemistry of 2,4,6-Trinitrotoluene. L. M. Gomez, S. P. Hernandez, N. Mina, A. Santana, A. La Pointe, S. Grossman, M. E. Castro
331. Overall rotation and internal motions in molecular dynamics. F. J. Lin
332. Nanotubes with complex wall architectures by template wetting. M. Steinhart, P. Göring, Y. Luo, H. Hofmeister, A. Greiner, J. H. Wendorff, R. B. Wehrspohn, E. Pippel, U. Gösele
333. Overtone excitation of gas-phase hydroperoxides. S. Hsieh, S. C. Homitsky, L. A. Morrison
334. Photoelectron spectroscopic studies of complex anion solvation in the gas phase. X. Wang, X. Yang, Y. Fu, L. Wang
335. Potential dependant sum frequency generation study of 5-methylbenzotriazole on polycrystalline copper, platinum, gold, and Cu(111). C. R. Romero, S. Baldelli
336. Predicting shielding constants in solution
using gauge invariant atomic orbital theory and the effective fragment potential
method. M. A. Freitag, B. Hillman, A. Agrawal, M. S. Gordon
337. Prediction of the acidities of carboxylic acids, phenols, and
related compounds using calculated molecular properties of their complexes
with water and ammonia. L. Tao, F. Tao
338. Protein structure prediction using minimal NMR data and a simple residue-based force field. B. L. Eggimann, A. Mascioni, J. I. Siepmann, G. Veglia
339. Pyrrolidinone hydrogen-bonding in carbon tetrachloride: experiment and theory. S. G. Lieb
340. Quantitative characterization and theoretical analysis of silica tube growth in chemical gardens. S. Thouvenel-Romans, O. Steinbock
341. R2PI and UV-UV hole burning spectroscopy of small peptides. A. G. Abo-Riziq, B. Crews, L. Grace, M. DeVries
342. Radical anions of bis- tris- and tetrakis-cyclooctatetraeneoxyalkane
systems: A unique interannular p-p communication. S. J. Peters, C.
D. Stevenson, L. F. Szczepura, R. C. Reiter
343. Radius of curvature effect of Co-MCM-41 on the size of single-walled
carbon nanotubes. S. Lim, D. Ciuparu, Y. Chen, L. Pfefferle, G. L.
Haller
344. Rate constants and products of the reactions of POxCly- ions with O2 and O3. A. Fernandez, A. J. Midey, T. M. Miller, A. A. Viggiano
345. Ratio of Convection To Storage and Origin of Pulsations that is Subcritical Damped Oscillatory. K. R. Sharma
346. Reconstructing macromolecular assembly from individual subunits. I. Y. Torshin
347. Resonance Raman and computational study of resveratrol and related stilbene derivatives. J. D. Scanlan, D. Bernhardson, J. M. Smith
348. Rotational spectra and structures of the C5H5Mo(CO)3H and C5H5W(CO)3H complexes. C. Tanjaroon, K. Keck, M. Sebonia, C. Karunatilaka, S. G. Kukolich
349. Silver nanostructures from nanoparticles at the liquid-liquid interface. J. K. Sakata, A. Dwoskin, E. M. Spain
350. Simulation of environmental effects on coherent quantum dynamics in many-body systems. J. M. Riga, C. C. Martens
351. Simulation of molecular dynamics on coupled electronic states using the semiclassical Liouville approach with a single trajectory ensemble. E. Roman, C. C. Martens
352. Simulation of quantum effects in thermally activated chemical processes using entangled trajectory ensembles. J. Goldsmith, C. C. Martens
353. Synthesis and Acidity of Mesoporous Aluminosilicates MCM-41. C. Song, Z. Yan
354. Electron transfer in a dissipative environment: A modified Zusman equation. Q. Shi, E. Geva
355. Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase. M. H. M. Olsson, A. Warshel
356. Synthesis and Optical Properties of Anisotropic Metal Nanoparticles. E. Hao, J. T. Hupp, G. C. Schatz
357. Solvent Effects on M(EDTA) Complexes in Determining the Metal Cation Concentrations and Their Intramolecular Dynamics. S. Han, Y. Ba
358. Synthesis of Size Quantized Arylthiol/Gold Nanocrystals. R. C. Price, T. G. Schaaff
359. Spatially resolved, high sensitivity Raman spectroscopy for probing polymer films and catalysts. E. L. Orazem, S. Cross, A. Ranasinghe, M. A. Summers, S. K. Buratto
360. Spectrally resolved vibrational coupling of two different modes of a small molecule through triply vibrationally enhanced four-wave mixing. K. A. Meyer, D. E. Thompson, J. C. Wright
361. Stopped flow kinetics of Phycocyanin subunit refolding. K. L. Thoren, Y. M. Gindt
362. Tribochemical effects in linear sliding of carbon nanotubes. S. J. Stuart, P. L. Piotrowski, M. H. Müser
363. Structure and Energetics of [B, C, F, H2]: Quantum chemistry shows multiple minima. C. A. Deakyne, A. K. Corum, J. F. Liebman
364. Structure of protonated water clusters: Finite temperature behavior. J. Kuo, M. L. Klein
365. Study of the reaction of CH3CHO + Cl using TR-FTIR spectroscopy. Y. Gong, V. I. Makarov, B. R. Weiner
366. Synthesize and application of higher alcohol acrylates. L. Song, C. Jiang, Z. Han
367. The intriguing O2(B, Triplet Sigma) + N2 -> NO + NO (or N + NO2) reaction: Its pragmatic importance and physical chemistry challenges. S. Prasad
368. The Reaction of NH2 with O2 in the Presence of H2O. R. D. Johnson III, R. E. Huie
369. Theoretical Investigation of the Two-Photon Absorption Cross Sections of Anthocyanidin Compounds. J. N. Woodford
370. Theoretical studies on atmospheric Criegee reactions with water: transition state and rate constant calculations. C. Wu, F. Tao
371. Theoretical study of adsorption of water dimer on the perfect MgO (100) surface: Molecular adsorption versus dissociative chemisorption. Y. Wang, T. N. Truong
372. Theoretical study of the rates and branching ratios for the reaction of acrolein with hydroxyl radical. J. K. Merle, C. M. Hadad
373. Time-resolved absorption studies of the radical-radical reaction: NCO+ CH3. R. G. Macdonald, Y. Gao
374. Time-resolved resonance Raman and density functional theory study of intermediates produced upon photolysis of p-hydroxyphenacyl acetate. C. Ma, P. Zuo, W. M. Kwok, W. S. Chan, D. L. Phillips
375. Two and three-body dissociative charge exchange dynamics of H3-+. C. M. Laperle, J. E. Mann, R. E. Continetti
376. Two methods for relating MO theory to structural formulas applied to cyclopropenyl cation and cyclobutadiene. J. D. Alia, M. C. Nupen
377. Ultrafast infrared absorption and dynamic ellipsometry of shock-compressed energetic materials. D. S. Moore, S. D. McGrane, D. J. Funk
378. Ultrafast ionization-induced charge transfer in 2-phenylethyl-N,N-dimethylamine. W. Cheng, N. Kuthirummal, J. L. Gosselin, W. Nie, P. M. Weber, R. Weinkauf
379. Using Cavity Ringdown Spectroscopy to Measure Equilibrium Constants: NO2 - N2O4 at 260-280K. M. F. Tuchler, K. Schmidt
380. Vibrational Micro-Raman measurements of 2,4-DNT and 2,6-DNT and their interactions with sand particles. A. Blanco, J. Castillo, N. Mina, M. E. Castro, S. Hernández-Rivera
381. Water-catalyzed dehalogenation reactions of isobromoform and its reaction products. Y. L. Li, W. M. Kwok, C. Zhao, X. Guan, D. L. Phillips
382. Surface Enhanced Resonance Raman Scattering of an azo dye on silver colloid at 632, 514 and 488 nm. B. D. Gilbert, H. Olejnik
383. Theory of FRET Distributions from Single-Molecule Experiments. I. Gopich, A. Szabo
384. Microwave measurements of the molecular structure of o-benzyne. S. G. Kukolich, C. Tanjaroon, M. C. McCarthy, P. Thaddeus
385. NH radical reactions studied in a pulsed supersonic laval nozzle flow reactor between 50 – 200 K. C. Mullen, M. A. Smith
386. Nonadiabatic MD simulations of IBr¯ photodissociation. M. A. Thompson, R. Parson
387. OH-stretch relaxation of methanol in solution. T. S. Gulmen, E. L. Sibert III
388. Our ab initio calculations and kinetics study on unimolecular reactions of ethoxy radical. Y. Zhang, S. Zhang, Q. S. Li
389. Photodissociation dynamics of BrCN and ICN in solution. A. C. Moskun, S. E. Bradforth
390. Photodissociation dynamics of the ethoxy free radical. A. E. Faulhaber, K. E. Kautzman, D. M. Neumark
391. Photodissociation of Ozone embedded in water clusters. D. M. M. Philip, S. D. Dalosto, V. S. Batista
392. Near IR cavity ringdown spectroscopy of chloro-alkyl peroxyl radicals. A. Deev, D. N. Powers, J. Sommar, M. Okumura
393. Solvent effects in molecular or metal cation recognition. T. Buthelezi, M. O'Brien, R. Smalley
394. Spectroscopic studies of aqueous alkali halide solution surfaces. E. A. Raymond, G. L. Richmond
395. Time correlation functions for quantum fluids using forward-backward semiclassical dynamics. A. Nakayama, N. Makri
396. Ultrasensitive spectroscopy and kinetics studies using NICE-OHMS. J. Bood, D. L. Osborn, A. McIlroy
397. What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposals. A. Burykin, A. Warshel
398. A fluctuating charge force field for methanol: liquid-vapor interfacial properties. S. Patel, C. L. Brooks
399. Time dependent dynamics of Ne79Br2. J. A. Cabrera, C. Bieler, W. Van der Veer, K. Janda
400. REMPI Spectroscopy of actinide oxides. M. C. Heaven, V. Goncharov, J. Han, L. Kaledin
401. Ab Initio density functional study of the IR spectra and conformers of fluorinated acyl pernitrate compounds. J. E. Stevens
402. A comparison study of LiH and NaH. B. K. Taylor
403. A density functional study of relative stabilities of various conformations and substitutions of the 12,13 epoxy-trichothec-9-ene nucleus. S. J. Gudowski, F. Tao
404. A density functional theory study of explicit solvent effect on the conformational stability of the alpha-L-aspartate-containing dipeptide. M. Moffitt, F. Tao
405. A novel method for the detection of triacetone triperoxide (TATP) on surfaces using fiber optic coupled FT-IR. O. M. Primera, L. Pacheco, L. F. De la Torre, S. P. Hernandez, R. T. Chamberlain, R. T. Lareau
406. A Spectroscopic Study of the Electronic and Protein Structural Properties of Hemerythrin. J. Hayes, M. D. Edington
407. Ab initio QM/MM Simulation with Proper Sampling: a study of the reaction of Orotidine-5'-Monophosphate Decarboxylase. E. Rosta, A. Warshel
408. Ab initio study cis and trans cycloheptene isomerization. M. Squillacote, Q. Shu
409. Ab initio study of metallic species in the upper atmosphere. G. Sánchez, R. Berríos, R. Delgado, J. S. Friedman, Y. Ishikawa, B. R. Weiner
410. Ab initio study of the UV spectrum of the 1, 1’, 5, 5’ – tetramethyl – 6, 6’ – dioxo – 3 – 3’ – biverdazyl diradical. C. J. Utter, J. E. Stevens
411. Additivity of the basis set superposition error in noble gas clusters, noble gas cluster ions, and water clusters. L. M. Visco, F. Tao
412. Alcohol-induced conformational changes of Cytochrome c on fused silica surfaces. M. Su, H. Chang, K. M. Gligorich, G. C. Hoops, T. A. Hopkins, S. A. Hocker, S. Lin, S. Mistry, Y. Cheng
413. Alkaline-earth cations enhance ascorbate oxidation rates in the presence of orto-quinones, but not para-quinones: role of metal chelation by semiquinones. A. E. Alegria, P. Sanchez-Cruz, L. Rivas
414. An Analysis of the Most Probable Location in Excited States of the Hydrogen Atom. J. J. Diamond Jr.
415. Analysis of energetic profiles allows 99%-accurate prediction
of the transmembrane regions. I. Y. Torshin
416. Analysis of IR chemiluminescent products from gas-phase ethene
- O-atom interactions. J. A. Dodd, K. J. Castle, E. S. Hwang, G. D.
DeBoer
417. Anion photoelectron spectroscopy of MnCu and NbCn(H/D)n (n=2,4,6). D. G. Leopold, T. P. Marcy, E. L. Millam, S. R. Miller
418. Application of Gibbs Ensemble Monte Carlo simulation to phase diagram of 2-butoxyethanol-H2O. D. K. Phelps, N. J. Scocozzo
419. Anomalous photoinduced emission of highly constrained [Ar]-P=P-[Ar] diphosphenes. H. Peng, T. Copeland, T. Gunaratne, M. C. Simpson
420. Binding kinetics of damaged DNA to DNA Photolyase. M. Ramsey,
J. Schelvis, Y. M. Gindt
421. Breakdown of the equipartition theorem in molecular dynamics
simulations using periodic boundary conditions. R. B. Shirts, S. R.
Burt, A. M. Johnson
422. Calculations of binding free energies for chorismate mutase inhibitors. M. Kato, A. Warshel
423. Changes in Proton NMR Spectra of 1,1’-Diethyl-2,2’-Cyanine Iodide during the Formation of the J-band in its Absorption Spectrum. I. A. Struganova
424. Charge transfer in conformationally selected small peptides. B. Crews, A. G. Abo-Riziq, L. Grace, M. DeVries
425. Chemical dynamics of high energy molecules: The role of state denstiy in collisional relaxation. E. M. Miller, A. S. Mullin
426. Chemical reactivity of (0001) Cr2O3 surface in the presence of an aqueous solution. A. A. Rigos, S. Petrosyan, T. A. Arias
427. Classical trajectory studies of OH (v) quenching by O atoms. M. R. Dolgos, R. J. Hinde
428. Clustering and activation in reactions of CoCp+ with hydrogen and methane. J. K. Perry, C. J. Carpenter, P. A. M. van Koppen, P. R. Kemper, J. E. Bushnell, P. Weis, M. T. Bowers
429. Comparison of electron transfer dynamics from sensitizers to different metal oxide nanoparticle thin films. X. Ai, J. Guo, D. Stockwell, N. A. Anderson, T. Kitamura, S. Yanagida, T. Lian
430. Computational methods for protein design and protein sequence variability: Biased Monte Carlo Methods and Replica Exchange. X. Yang, J. G. Saven
431. Controlled Hydrogen Abstraction from Substituted Aromatic Thiols on Cu(111). L. Bartels, V. R. Bommisetty, K. Kwon, J. Zhang, A. Liu
432. Corrections to microcanonical hard-sphere virial coefficients for small numbers of particles and for small enclosures. R. B. Shirts, A. M. Johnson, S. R. Burt
433. Dependence of the structure of diols on wetting-penetration characteristics onto the papers. Y. Jung, S. Ryu, J. Jang, S. Lee, J. Shin
434. Computed energetics of macromolecules: identification of the functional residues in proteins and functional nucleotides in RNA. I. Y. Torshin
435. Deviations from the Boltzmann distribution for small, isolated classical systems. R. B. Shirts, S. R. Burt, A. M. Johnson
436. DFT Calculations of Dinitrotoluenes and their Interactions with Soil. C. M. Ramos, L. F. Alzate, A. Santana, Y. Colon, J. Castillo, M. E. Castro, S. P. Hernandez, N. Mina
437. DFT Calculations of the Interactions of TNT with the Siloxane Surface of Kaolinite. L. F. Alzate, C. M. Ramos, A. Santana, J. Castillo, S. P. Hernandez, M. E. Castro, Y. Colon, N. Mina
438. Difference FT-IR study of protein structural changes in the inositol 5-phosphatase, OCRL. R. N. Burnette, M. V. Kisseleva, P. W. Majerus, G. E. Gillaspy, S. Kim
439. Direct observation of the ultrafast solvent response in condensed phase chemical dynamics. D. F. Underwood, S. J. Schmidtke, D. A. Blank
440. Dissociation Pathway of H2O on the Oxygen Vacancy of the TiO2(110) Surface: An Embedded Cluster Study. H. Nguyen, T. N. Truong
441. Dramatic Rate Accelerations in Ultrasonically Assisted Mn(III) Oxidation of Alcohols, Aldo and Keto Sugars in aqueous Acid Media - A Kinetic Study. K. C. Rajanna, K. Zaheeruddin, P. K. Saiprakash
442. Effects of explicit water molecules on the structure and stability of alanine dipeptide conformers: A density functional study. P. Y. Ting, F. Tao
443. Effects of hydrogen bonding ability in DNA binding using ruthenium pteridinyl-phenanthroline complexes. S. Glazier, S. J. N. Burgmayer, S. R. Dalton
444. Electric fields at protein active sites as determined by hole-burning Stark spectroscopy. P. Geissinger, J. C. Woehl, B. J. Prince
445. Electronic structure transformation through negative ion photoelectron angular distributions. R. Mabbs, E. Surber, A. Sanov
446. Energy transfer at a gas-surface interface in a Lennard-Jones system. A. Siavosh-Haghighi, T. Szabo, J. E. Adams
447. Energy transfer at a liquid nitromethane interface: A molecular dynamics study. T. Szabo, A. Siavosh-Haghighi, J. E. Adams
448. Energy transfer in hyperthermal collisions of Ar and O2 with ethane. A. L. Brunsvold, D. J. Garton, T. K. Minton, D. Troya, G. C. Schatz
449. Equilibrium constants of hydrated H2SO4, NH3?H2SO4, and SO3?NH3 clusters from density functional theory calculations. R. H. Moy, P. M. Pawlowski, F. Tao
450. Equivalent Wannier-like functions for molecular calculations. T. Baruah, M. R. Pederson
451. Erosion of Kapton polyimide and FEP Teflon by hyperthermal atomic oxygen. D. M. Buczala, T. K. Minton, K. L. Kelly, J. C. Tully
452. Evaulating the configurational entropy in the binding of hydrogen-bonded complexes with varying numbers of single bonds. K. L. Mardis
453. Evolution of electronic structure as a function of size in indium phosphide semiconductor clusters. G. Meloni, S. M. Sheehan, M. J. Ferguson, D. M. Neumark
454. Exact hard sphere equation of state in arbitrary dimensions in terms of the mean free path. R. B. Shirts
455. Experimental and computational studies of benzene-cyclohexane clusters. D. C. Easter
456. Experiments and predictions for BOOMERANG force-detected NMR. M. C. Butler, R. A. Elgammal, V. A. Norton, D. P. Weitekamp
457. Fragmentation and Reactions of gas phase neutral metal oxide clusters. Y. Matsuda, D. N. Shin, E. R. Bernstein
458. Femtosecond study of vibrational relaxation of thiocyanate, ferri- and ferrocyanide anions in polar solvents and on SnO2 and TiO2 semiconductor nanoparticles. V. A. Lenchenkov, C. She, T. Lian
459. FTIR spectroscopy and Partial Least Squares regression studies of conformational changes of Myelin Basic Protein. R. M. Simmons, L. M. Ng, D. L. Sulton, T. Mckay
460. Group VI hydrides: from the lightest to the heaviest. J.
S. Underwood, S. Lee, L. Smith, D. Chastaing, C. Wittig
461. H3O2- and H5O2+
: New potential energy surfaces and full-dimensional quantum calculations.
X. Huang, S. Carter, B. J. Braams, J. M. Bowman
462. High-flux, tunable-velocity supersonic atomic oxygen beam source. S. D. Chambreau, E. S. Hwang, J. A. Dodd
463. IceIh - IceXI phase transition: A quantum mechanical study. J. Kuo, M. L. Klein, S. J. Singer, L. Ojamäe
464. Imaging studies of the electronic states of NO dimer. A. B. Potter, V. Dribinski, H. Reisler
465. Influence of bound-water molecules in the hydroxylation and epoxidation reactions in cytochromes P450cam wild-type and T252A mutant. S. D. Dalosto, V. S. Batista
466. Infrared spectra of neutral and ionic SO2H2 species trapped in solid neon. M. E. Jacox, W. E. Thompson
467. Intermediate state spectroscopy and dynamics of 1,3-cyclohexadiene. N. Kuthirummal, P. M. Weber
468. Intra- and interband relaxation dynamics of anionic mercury clusters via time-resolved photoelectron imaging and phofragmentation studies. A. E. Bragg, A. Kammrath, J. R. R. Verlet, O. Cheshnovsky, D. M. Neumark
469. IR/UV double resonance studies of the CH2OH radical: Vibrational levels in the 3pz Rydberg state. J. Wei, L. Feng, H. Reisler
470. In silico design of neutralizing antibodies to botulinum toxin type A. J. M. Warfel, T. Minh, S. R. Herron, K. A. Kantardjieff
471. Is the radical-radical reaction of methoxy with hydrogen atom yielding formaldehyde and hydrogen molecule barrierless? Y. Zhang
472. Isolation of discreet magnetite clusters in the 1-2nm range. M. G. Arredondo, R. L. Whetten
473. Isoprene oxidation initiated by OH in the presence of O2 and NO. J. Park, C. Jongsma, R. Zhang, S. North
474. Kinetics of Chlorine Atom Reactions with Cyclic Ethers. M. Quant, G. Nagasundaram, R. Kelley, R. Aguilera, L. Gonzalez, S. Hewitt
475. Kinetics of Chlorine Atom Reactions with Naphthalene and Alkylnaphthalenes. G. Aleman, C. Quant, X. Peng, M. Luu, S. Hewitt
476. Kinetics of Immunoprecipitation Reactions. J. S. Middleton, S. Hewitt
477. Laboratory studies of CO2(ν2)-O vibrational energy transfer. K. J. Castle, K. M. Kleissas, C. M. Gherghisan, J. A. Dodd
P. H. Bucksbaum, Presiding
8:20 - 478. Watching proteins function with picosecond X-ray crystallography and MD simulations. P. A. Anfinrud, F. Schotte, G. Hummer, M. Wulff
9:00 - 479. Towards Ultrafast Excited State Molecular Structural Studies Using Pulsed X-rays. L. X. Chen, G. B. Shaw, G. Jennings, K. Attenkofer, D. M. Tiede
9:30 - 480. Hydrogen bonds in action. E. Pines, D. Pines, Y. Ma, G. R. Fleming
10:00 - 481. Using nonlinear IR spectroscopy to probe early events in the thermal unfolding of proteins. H. S. Chung, M. Khalil, A. Tokmakoff
10:20 - Intermission.
10:40 - 482. Transient 2D IR spectroscopy. J. Bredenbeck, J. Helbing, P. Hamm
11:20 - 483. Time-resolved structural dynamics in photoreceptors studied by X-ray crystallography. K. Moffat
Cosponsored with COMP
D. C. Spellmeyer, Organizer, Presiding
8:00 - 484. Design of materials for phosphorescent OLEDs. D. J. Giesen, J. Deaton, K. M. Vaeth
8:35 - 485. Electronic structure studies of semiconductor and optical materials. K. Raghavachari
9:10 - 486. Modeling of electronically conjugated materials. D. S. Dudis
9:45 - 487. Evolution of an academic/industrial collaboration. Synergies and potential pitfalls. C. Breneman
10:20 - Intermission.
10:40 - 488. Computational methods for combinatorial materials and catalyst discovery. G. A. Landrum, J. E. Penzotti, S. Putta
11:15 - 489. Applying molecular modeling in catalytic processes. J. T. Golab
W. L. Hase, Presiding
8:00 - 490. Chemical reactions within mass selected cluster ions. J. Garvey
8:20 - 491. Ab initio potential energy surfaces for the reactions of mercury with halogen radicals. K. A. Peterson, N. B. Balabanov, B. C. Shepler
9:00 - 492. Dynamics of elementary combustion reactions. H. F. Davis, M. F. Witinski, M. Ortiz-Suarez
9:40 - 493. Full dimensionalty quantum reactive scattering in O(3P)+HCl (3A’, 3A”) and H2O+H3O+ in reduced dimensionality. J. M. Bowman, T. Xie, J. Rheinecker
10:20 - Intermission.
10:40 - 494. Many open shell products result from the reaction of hyperthermal oxygen atoms with hydrocarbons. D. Troya, G. C. Schatz
11:00 - 495. State-specific low temperature reactions (HBr+, DBr+) [2Pi , v] + (H2, D2): channels and rates. M. Smith, A. Belikov
11:20 - 496. IR/UV crossed beam studies of nonadiabatic dynamics: the road taken or not taken? D. J. Nesbitt, M. P. Deskevich, M. Wocjik, M. Ziemkiewicz, A. Zolot, E. Whitney
A. B. McCoy, Organizer, Presiding
8:00 - 497. Perturbed wavepacket approach to many body spectra. E. J. Heller
8:40 - 498. Semi-classical methods for quantum simulations. J. Cao
9:20 - 499. Mixed classical-quantum simulations using the semiclassical Liouville representation. C. C. Martens
9:40 - 500. Multidimensional variational Gaussian wave packets. V. Buch
10:20 - Intermission.
10:40 - 501. Mixed dynamical descriptions of proton transfer in a polar solvent. B. C. Garrett, G. K. Schenter, R. P. McRae, D. G. Truhlar
11:20 - 502. Exact solutions for quantum dissipative dynamics. D. G. Evans, R. D. Coalson
Cosponsored with PRES
R. J. Saykally, Presiding
8:20 - 503. Non-linear optical microscopy, recent developments. W. Denk
9:00 - 504. Near-field Raman and fluorescence spectroscopy of single-walled carbon nanotubes. A. Hartschuh, A. J. Meixner, L. Novotny, T. D. Krauss
9:40 - 505. A nanoscale device for single-molecule sensing by force detection of electric fields. B. M. Lambert, V. A. Norton, D. P. Weitekamp
10:00 - 506. Polarization-based approaches to superresolution in far-field optical microscopy and fabrication. J. T. Fourkas
10:20 - Intermission.
10:40 - 507. On the relation between spatial photon localization and near-field optics. O. Keller
11:20 - 508. Near-field scanning optical microscopy studies of nanostructured SiN membranes. J. W. P. Hsu, A. L. Campillo, G. W. Bryant
C. R. Matthews, Organizer, Presiding
8:20 - 509. Protein universe in evolutionary prospective: from atoms to organisms and back. E. I. Shakhnovich
9:00 - 510. Using evolutionary information to study G-Protein coupled receptors. R. A. Goldstein
9:40 - 511. Cooperativity and the predictability of protein folding rates. K. W. Plaxco
10:20 - Intermission.
10:40 - 512. Folded to bind: side chain conformations in molecular recognition. C. J. Camacho, D. Rajamani, S. C. Thiel, S. Vajda
11:20 - 513. Free Energy Landscape of Protein Folding in Water: Explicit vs. Implicit Solvent. R. Zhou
11:40 - 514. Markov modelling of peptide folding with dynamical parameters. W. Swope
A. Stolow, Organizer, Presiding
1:20 - 515. Control and spectroscopy of electrons on an attosecond time scale. F. Krausz
2:00 - 516. Ultrashort deep ultraviolet pulses for reaction dynamics studies in solution. A. Jailaubekov, S. E. Bradforth
2:40 - 517. Time resolved experiment with a VUV pump pulse. V. Blanchet, S. Zamith, B. Girard, S. Sorensen, I. Hjelte, J. Norin, J. Mauritsson, A. L'Huillier
3:20 - Intermission.
3:40 - 518. Third- and fifth-order photon echo studies of colloidal CdSe quantum dots: Can many-body effects be resolved in disordered systems? G. D. Scholes, A. E. Colonna, M. W. Graham, V. M. Huxter, M. R. Salvador, X. Yang
4:20 - 519. Ultrafast charge- and energy-transfer dynamics in functionalized Ru(II) chromophores. J. M. Papanikolas
Cosponsored with COMP
D. C. Spellmeyer, Organizer, Presiding
1:20 - 520. Application of computational methods to agrochemical discovery. J. M. Ruiz
1:55 - 521. Computational characterization of metal binding groups for crop protection chemicals. K. D. Dobbs, A. M. Rinehart, M. H. Howard, Y. Zheng, D. A. Kleier
2:30 - 522. Improving accuracy and precision in molecular simulations. W. Swope
3:05 - Intermission.
3:25 - 523. Classical dynamics approach to modeling hydrocarbon pyrolysis. S. J. Stuart, O. Kum, B. M. Dickson, B. P. Uberuaga, A. F. Voter
4:00 - 524. Automatic construction of chemical mechanisms for challenging pyrolysis systems. D. Matheu, A. M. Dean, J. M. Grenda, W. H. Green Jr.
4:35 - 525. Multiscale modeling of high explosive detonations. L. E. Fried, M. R. Manaa, J. E. Reaugh, P. A. Vitello
M. I. Lester, Organizer, Presiding
1:20 - 526. Hyperthermal reactions of O(3P) with hydrogen and small alkanes. T. K. Minton, D. J. Garton, A. L. Brunsvold, D. Troya, B. Maiti, G. C. Schatz
2:00 - 527. Ion-molecule reactions at high temperature and pressure: Ionospheric and combustion related applications. A. A. Viggiano
2:40 - 528. Production of atmospherically important radicals via overtone chemistry. D. J. Donaldson, V. Vaida, A. F. Tuck
3:20 - Intermission.
3:40 - 529. Radical-radical reactions in the atmosphere: Role of adducts and chaperones. M. Okumura
4:20 - 530. Novel synthesis and characterization of HOONO by IR action spectroscopy. I. M. Konen, I. B. Pollack, E. X. J. Li, M. I. Lester
4:40 - 531. Ozonolysis of undecylenic and oleic acid films studied with infrared cavity-ring down spectroscopy. S. Nizkorodov, A. Gomez, A. Lin
M. E. Tuckerman, Presiding
1:20 - 532. Nonadiabatic multiple spawning dynamics of Green Fluorescent and Photoactive Yellow Proteins. T. J. Martinez, C. Ko, A. Toniolo, S. Olsen
2:00 - 533. Energy transfer in dendrimers. J. L. Krause
2:40 - 534. Vibrational energy transfer in proteins. D. M. Leitner
3:00 - 535. Ab initio and polarizable force field base molecular dynamics simulations of anion solvation at aqueous interfaces. D. J. Tobias, P. Jungwirth, E. Brown, M. Mucha, I. W. Kuo, C. J. Mundy
3:20 - Intermission.
3:40 - 536. Multiple-timescale classical dissipative dynamics on stochastic surfaces. R. Hernandez, J. Moix
4:20 - 537. Application of mixed-quantum classical methods to non-equilibrium chemistry in the middle and upper atmosphere. B. Naduvalath, R. Sultanov, A. Varandas
4:40 - 538. From quantum chemistry to kinetics via trajectory simulations, transition state theory, and the master equation. S. J. Klippenstein, Y. Georgievskii, J. A. Miller, L. B. Harding, J. A. Nummela, B. K. Carpenter, P. R. Westmoreland
Cosponsored with PRES
A. J. Meixner, Presiding
1:20 - 539. Fluorescence lifetime imaging near-field scanning optical microscopy (FLI-NSOM) of thin film materials. D. A. Vanden Bout, J. M. Imhof, E. Kwak
2:00 - 540. Ultrafast nano-optics: Controlling excitons in single quantum dots. C. Lienau, T. Unold, K. Mueller, T. Elsaesser
2:40 - 541. Quantum dot functionalized scanning probes for fluorescence energy transfer based microscopy. Y. Ebenstein, T. Mokari, U. Banin
3:00 - 542. Dielectrophoretic force imaging of nanostructured materials. G. J. Simpson
3:20 - Intermission.
3:40 - 543. Near-field optical microscopy of biological material in liquid. A. Naber
4:20 - 544. Detection and spectroscopy of single gold nanoparticles and their interactions with single emitters. V. Sandoghdar
Z. Schulten, Organizer, Presiding
1:20 - 545. Electron- and Energy-Transfer probes of protein conformation and dynamics. J. R. Winkler
2:00 - 546. Probing the phase diagram of protein folding in photoactive yellow protein. G. A. Papadantonakis, W. D. Hoff
2:20 - 547. Energy landscape and folding mechanisms of small proteins. S. Takada
3:00 - 548. Fast methods for protein structure prediction. G. Martyna, P. Minary, M. E. Tuckerman
3:20 - Intermission.
3:40 - 549. Ab initio prediction of protein structure with an off-lattice all-atom force field. H. A. Scheraga, J. A. Vila, D. R. Ripoll
4:20 - 550. Automated protein structure prediction for structural genomics. D. Fischer