D. D. Dlott, Presiding
8:55 — Introductory Remarks.
9:00— 3. Physical and chemical processes under confinement and at the
nanoscale. U. Landman
9:40— 1. New probes of bonding and electronic structure at megabar
pressures. R. J. Hemley, H. Mao, V. V. Struzhkin, M. I. Eremets,
A. F. Goncharov
10:00 — 2. High pressure and high temperature stability in nanostructured
oxide materials. S. H. Tolbert, J. Wu, A. F. Gross, A. Lapena,
B. Kirsch
10:20 — Intermission.
10:40 — 4. Novel non-molecular phases of carbon dioxide at high pressures
and temperatures. C. Yoo, V. Iota, H. Cynn
11:00 — 5. First-principles and semi-empirical electronic-structure
calculations for high-pressure phases of nitromethane. D. Margetis,
M. Elstner, M. R. Manaa, E. Kaxiras
Section B
Unknown Site
Unknown Room
B. M. Ladanyi, Presiding
8:20 — 6. Effects of confinement on solvent motion. N. E. Levinger,
D. M. Willard, E. M. Corbeil
9:00 — 7. Water-down view of confined fluids. S. Granick
9:40 — 8. Temperature-dependent optical Kerr effect spectroscopy of
chloroform in restricted geometries. B. J. Loughnane, A. Scodinu,
J. T. Fourkas
10:00 — 9. Size-dependent dielectric properties of liquid water clusters.
D.
Mittleman, J. Boyd, V. Colvin
10:20 — Intermission.
10:40 — 10. Molecular dynamics in confining geometries. F. Kremer,
L. Hartmann, A. Huwe, T. Kratzmüller, H. G. Braun, A. Gräser,
S. Spange
11:20 — 11. Vibrational dynamics in porous silica glasses studied by
time-resolved coherent anti-Stokes Raman scattering. K. Tominaga,
J. Fourkas, B. J. Loughnane
Section C
Unknown Site
Unknown Room
B. Roux, Presiding
8:20 — 12. Semi-grand canonical molecular dynamics simulation of BPTI.
B.
M. Pettitt, G. C. Lynch
9:00 — 13. Solvation effects on protein folding, binding, and design:
exploring the electrostatic balance. B. Tidor
9:40 — 14. Theoretical and computational studies of DNA. D. L. Beveridge
10:20 — Intermission.
10:40 — 15. Understanding hydrophobicity through hydrogen bonds: a
link between Raman experiments, heat capacity, and simplified models. A.
D. J. Haymet, K. A. Dill, K. A. T. Silverstein
11:20 — 16. Surface topography dependence of hydrophobic hydration.
P. J. Rossky
Section D
Unknown Site
Unknown Room
D. Silverman, Presiding
8:15 — Introductory Remarks.
8:20 — 17. Fo sector of rotary ATP synthase: Structure and mechanism.
R.
H. Fillingame
9:00 — 18. Proton transport and pumping in the purple membrane of Halobacterium.
K.
Schulten
9:40 — 19. Inferences about function-structure relationships of voltage-gated
proton channels in cell membranes. T. E. DeCoursey, V. V. Cherny
10:20 — 20. Hybrid QM/MM simulations of enzyme reaction mechanisms.
T.
Clark, G. Schuerer, W. King
11:00 — Intermission.
11:20 — 21. Dynamically driven tunneling effects are unlikely to contribute
in a major way to enzyme catalysis. C. Jen, J. Villà, A.
Warshel
11:40 — 22. Mechanism of proton transfer at the non homogenous protein-water
interface. M. Gutman
Section EUnknown Site
Unknown Room
F. Trouw, Presiding
8:15 — Introductory Remarks.
8:20 — 23. Atomic pair correlations in solids. G. H. Kwei, S.
J. L. Billinge
9:00 — 24. Neutron scattering investigations of magnetism and structure
in layered perovskite manganites SrO(La1-xSrxMnO3)2. J. F. Mitchell,
R. Osborn, K. E. Gray, A. Berger, D. N. Argyriou, S. D. Bader, C. Ling,
J. E. Millburn, S. Sinha, O. Seeck, L. Vasiliu-Doloc, J. Lynn
9:40 — 25. Structures and properties of transition metal oxides: Why
use neutrons?. M. K. Crawford
10:20 — Intermission.
10:40 — 26. Neutron diffraction studies of Jahn-Teller switches. A.
J. Schultz, R. W. Henning, M. A. Hitchman, L. R. Falvello
11:20 — 27. Structural studies of alkali metal-amine solutions. J.
C. Wasse, S. Hayama, N. T. Skipper
11:40 — 28. Understanding molecular dynamics using inelastic neutron
scattering spectroscopy. B. S. Hudson
Section F
Unknown Site
Unknown Room
W. C. Stwalley, Organizer, Presiding
8:10 — Introductory Remarks.
8:20 — 29. Spectroscopy and dynamics in supersonic molecular beams.
D.
H. Levy
9:00 — 30. Slowing molecular beams by counter-revolutionary means.
D.
R. Herschbach, M. Gupta
9:20 — 31. Scooping and penning pendular molecules. B. Friedrich
9:40 — 32. Levels very near dissociation and long-range forces. R.
J. Le Roy
10:20 — Intermission.
10:40 — 33. Near-dissociation states of molecular ions: HeAr+, HeKr+,
HeN+ and HeH2+.
J. M. Hutson
11:00 — 34. Optical cooling and chemical reactivity. J. Weiner
M. Berman, Presiding
1:40 — 35. Collisions and reactions of acidic gases with acidic liquids.
G.
M. Nathanson
2:20 — 36. Collision-induced dissociation of diatomic molecules at
high levels of vibrational excitation. R. Dressler, Y. Chiu, S.
Pullins, D. Levandier, X. Qian, Y. Song, C. Ng
3:00 — 37. Reaction of hyperthermal O+ ions with a SiOx surface. D.
C. Jacobs, C. L. Quinteros, T. Tzvetkov
3:20 — Intermission.
3:40 — 38. Dynamics of atomic-oxygen-induced erosion of polymers in
low Earth orbit.
T. K. Minton, D. J. Garton, J. Zhang
4:20 — 39. State-resolved collisional energy flow from highly excited
molecules: Insights for high temperature systems. A. S. Mullin,
M. S. Elioff, R. S. Sansom, L. Shum, K. Werner
Section B
Unknown Site
Unknown Room
N. E. Levinger, Presiding
1:40 — 40. Surprising discoveries of how water hydrogen bonds and orients
at hydrophobic surfaces. G. L. Richmond
2:20 — 41. SFG spectroscopy of the aqueous interface. D. M. Simonelli,
S. Baldelli, C. Schnitzer, M. J. Shultz
3:00 — 42. Quasi-liquid on the ice surface studied by sum-frequency
vibrational spectroscopy. X. Wei, Y. R. Shen
3:40 — Intermission.
4:00 — 43. Solvation and rotation dynamics at interfaces. K. B.
Eisenthal, D. Zimdars
4:40 — 44. Effects of (micro)heterogeneities on solvation dynamics.
B.
M. Ladanyi, J. Faeder
Section C
Unknown Site
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B. M. Pettitt, Presiding
1:20 — 45. Grand canonical Monte Carlo - Brownian dynamics algorithm
for simulating ion channels. B. Roux
2:00 — 46. Molecular dynamics studies of membranes and membrane proteins.
M.
L. Klein
2:40 — 47. Lipid bilayers: Complex, heterogeneous settings for membrane
protein structure and function. T. B. Woolf
3:20 — Intermission.
3:40 — 48. Structures of phospholipid membranes with cholesterol, cholesterol
sulfate, ergosterol and lanosterol as revealed by molecular dynamics simulation.
A. M. Smondyrev, M. L. Berkowitz
4:20 — 49. Function and selectivity of ion channels. S. B. Rempe,
L. R. Pratt
Section D
Unknown Site
Unknown Room
J. Schofield, Presiding
1:20 — 85. Nontraditional theory of proton transfer kinetic isotope
effects. J. T. Hynes, P. Kiefer
2:00 —86. Picosecond dynamics of non-adiabatic proton transfer in solution.
K.
S. Peters
2:40 — 52. Computer simulation of proton transport in water, acid-base,
and biomolecular systems. G. A. Voth
3:20 — Intermission.
3:40 — 53. Measurements of proton-coupled electron transfer reactions
in biomimetic and natural systems. D. G. Nocera
4:20 — 54. Model proton-coupled electron transfer reactions in solution:
Rates, mechanisms and kinetic isotope effects. H. Y. Decornez, S.
Hammes-Schiffer
4:40 — 55. Quantum mechanical dynamics of enzyme catalyzed reactions
from combined QM/MM simulations. J. Gao
Section E
Unknown Site
Unknown Room
H. L. Strauss, Presiding
1:40 — 56. Neutron reflection from wet interfaces. R. K. Thomas
2:20 — 57. Structure and dynamics of clathrate hydrates: Neutron elastic
and inelastic studies. J. S. Tse, F. Trouw, C. Gutt, W. Press, V.
Shpakov, V. Belodludov
3:00 — 58. Exploring dynamics in water/DMSO mixtures using quasielastic
neutron scattering and ultrafast spectroscopy. N. E. Levinger, B.
M. Luther, K. W. Herwig, H. Bordallo
3:20 — Intermission.
3:40 — 59. Biomimetic films and oil/water emulsions. J. W. White
4:20 — 60. Inelastic neutron scattering of octa-methylsilsesquioxane.
C.
M. Brown, C. L. Soles, J. D. Lichtenhan, D. A. Neumann
4:40 — 61. Aerosol SANS: A new method to probe the structure of nanodroplets.
B.
E. Wyslouzil, G. Wilemski, R. Strey
Section F
Unknown Site
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G. Scoles, Organizer, Presiding
1:20 — 62. Spectroscopy in helium nanodroplets. A. F. Vilesov
2:00 — 63. Spectroscopy of helium molecules floating on the surface
of helium nanodroplets. C. Hu, R. Petluri, J. A. Northby
2:40 — 64. Path Integral Monte Carlo studies of 4He droplets. D.
M. Ceperley, E. W. Draeger
3:20 — Intermission.
3:40 — 65. Microwave-Infrared Double Resonance Spectroscopy of an OCS
Molecule inside an Helium Droplet. M. Havenith
4:20 — 66. High resolution helium nanodroplet isolation spectroscopy
in the 1.5 µm region. C. Callegari, A. Conjusteau, I. Reinhard,
K. K. Lehmann, G. Scoles
4:40 — 67. Hydrodynamic theory for the motion of dopant molecules in
superfluid 4He. K. K. Lehmann, C. Callegari, A. Conjusteau, I. Reinhard,
G. Scoles, F. Dalfovo
S. Egorov, Presiding
8:00 — 68. Organic-inorganic interactions at hydrothermal conditions.
T.
B. Brill, D. Miksa, N. Gunawardena
8:40 — 69. Novel polymeric materials for applications in compressed
carbon dioxide. J. M. DeSimone
9:20 — 70. Solvent clustering effects on chemistry in supercritical
water. P. J. Rossky
10:00 — Intermission.
10:20 — 71. Transitions in the coordination structure about ions in
supercritical water from X-ray absorption spectroscopy. J. L. Fulton
11:00 — 72. Structure and spectroscopy in supercritical fluids. J.
Skinner, S. Egorov
11:40 — 73. Rotational dynamics of toluene in supercritical carbon
dioxide. J. E. Adams, A. Siavosh Haghighi
Section B
Unknown Site
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U. Mohanty, Presiding
8:20 — 74. Video microscopy of colloidal phases on a template. C.
A. Murray
9:00 — 75. Measurement of the dynamic structure function of fluorescently
labeled complex fluids by phase interference correlation spectroscopy (PICS).
A.
H. Marcus
9:40 — 76. Chemistry in changing environments: A theoretical projection.
R.
Hernandez
10:00 — 77. Supergiant cluster of water molecules in aqueous glutaraldehyde
solution?. J. Kawahara, Y. Kobayashi
10:20 — Intermission.
10:40 — 78. Is the glass transition a jamming transition?. C. S. O'Hern,
S. A. Langer, A. J. Liu, S. R. Nagel
11:20 — 79. Macroscopic chirality and biaxial correlations. R. D.
Kamien
Section C
Unknown Site
Unknown Room
A. Wallqvist, Presiding
8:20 — 80. Modeling molecular recognition: theory and application.
M.
K. Gilson, L. David, R. Luo, K. L. Mardis, M. Potter
9:00 — 81. Elucidation of protein-ligand binding by computer simulations.
W. L. Jorgensen, J. Tirado-Rives
9:40 — 82. Folding thermodynamics and kinetics: insights from all-atom
simulations. E. I. Shakhnovich, J. Shimada, E. Kussell
10:20 — Intermission.
10:40 — 83. Flexible docking of ligands to receptor sites with GLIDE.
T.
Halgren
11:20 — 84. DNA-centric view of protein-DNA interactions. V. B.
Zhurkin, W. K. Olson, M. Y. Tolstorukov, R. L. Jernigan
Section D
Unknown Site
Unknown Room
M. Gutman, Presiding
8:20 — 50. Tunneling in enzyme catalyzed hydrogen atom transfer reactions.
J.
P. Klinman
9:00 — 51. Hydride transfer in enzymes: Internal enzyme motions as
a source of catalytic activity. S. D. Schwartz, D. Antoniou
9:40 — 87. Proton-conducting channels of cytochrome oxidase. R.
B. Gennis
10:20 — Intermission.
10:40 — 88. Search for the proton exit pathway in cytochrome c oxidase:
the Mg/Mn site as probe. S. Ferguson-Miller, L. Florens, B. Schmidt,
L. Qin, J. McCracken
11:20 — 89. Proton and water transfer pathways of bovine heart cytochrome
c oxidase. S. Yoshikawa, K. Shinzawa-Itoh, K. Muramoto, E. Yamashita,
H. Aoyama, T. Tsukihara
11:40 — 90. Redox-coupled proton transfer reactions in cytochrome oxidase.
A.
A. Stuchebrukhov, D. M. Medvedev, Y. Georgievski, E. S. Medvedev
Section E
Unknown Site
Unknown Room
F. Trouw, Presiding
8:20 — 91. Neutron scattering studies of polymer melt dynamics: A comparison
of experiment, simulation, and theory. G. D. Smith
9:00 — 92. Rotational tunnelling, old questions, new answers. G.
J. Kearley, M. R. Johnson
9:40 — 93. Neutron scattering reveals details of biomolecular signaling
mechanisms. J. Trewhella
10:20 — Intermission.
10:40 — 94. Structure and dynamics of star-like and starburst dendrimers.
S.
Rathgeber, A. P. Gast, J. L. Hedrick, A. Brulet, M. Monkenbusch
11:00 — 95. Morphological investigation of dry and solvent swollen
Nafion®. S. K. Young, S. F. Trevino, N. C. Beck Tan
11:20 — 96. Hydrophobically modified dendrimers as inverse micelles:
formation of cylindrical multi-dendrimer nanostructures. F. Gröhn,
B. J. Bauer, E. J. Amis
Section F
Unknown Site
Unknown Room
D. M. Ceperley, Presiding
8:20 — 97. Frequency domain spectroscopy of alkali oligomers on helium
nanodroplets.
W. E. Ernst
9:00 — 98. Real time spectroscopy of alkali oligomers attached to helium
nanodroplets. F. Stienkemeier, C. P. Schulz
9:40 — 99. Spectroscopy of metal atoms in and on liquid helium nanodroplets.
J. H. Reho, M. R. Radcliff, U. Merker, K. K. Lehmann, G. Scoles
10:00 — 100. Bound states of quartet Na3 and spin-polarized Na + Na2
collisions. J. M. Hutson
10:20 — Intermission.
10:40 — 101. Quantum solvation and molecular rotations in superfluid
helium droplets.
K. B. Whaley
11:20 — 102. High resolution spectroscopic probe of solvent-solute
interactions. K. Nauta, R. E. Miller
11:40 — 103. Infrared spectroscopy and dynamics of helium solvated
molecules. R. E. Miller, K. Nauta
S. Arnold, Presiding
1:20 — 104. Flashes in a pan of dense matter: An overview of novel
physical chemistry at extreme pressures. M. Nicol
2:00 — 105. Transient grating spectroscopy at high temperature and
pressure. L. J. Slutsky, E. H. Abramson, J. M. Brown
2:40 — 106. High explosive reaction chemistry via ultrafast laser excited
spectroscopies (HERCULES). D. S. Moore, S. J. Buelow, D. J. Funk,
R. L. Rabie, G. L. Fisher, K. T. Gahagan, J. H. Reho, L. L. Davis, S. A.
Sheffield, H. V. Brand
3:20 — Intermission.
3:40 — 107. Nanoshock compression of organic polymers and proteins:
Ultrafast structural relaxation. H. Kim, S. A. Hambir, D. D. Dlott
4:20 — 108. Equilibrium properties and structural relaxation in simple
fluids at high-pressure and temperature. J. M. Zaug, L. E. Fried,
D. W. Hansen
4:40 — 109. Chemical reactivity of energetic materials under extreme
conditions. M. R. Manaa, D. Margetis, M. Elstner, E. Kaxiras
Section B
Unknown Site
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F. Kremer, Presiding
1:20 — 110. Dynamically heterogeneous nature of glass-forming liquids.
S.
C.
Glotzer
2:00 — 111. Amorphous ice as a model for supercooled liquid water.
B. D. Kay, R. S. Smith, G. A. Kimmel, Z. Dohnalek, P. Ayotte, K. P.
Stevenson
2:40 — 112. Cooperative relaxation in glass-forming liquids. U.
Mohanty
3:00 — 113. Dynamic heterogeneity of solvent response times. R.
Richert, H. Wendt
3:20 — Intermission.
3:40 — 114. Intramolecular motions in simple liquids at the glass transition
studied by deuteron NMR. H. Sillescu, R. Böhmer, A. Döss,
T. Jörg, F. Qi
4:20 — 115. Nanoscopic heterogeneities in the thermal and dynamic properties
of supercooled liquids. R. V. Chamberlin
Section C
Unknown Site
Unknown Room
M. K. Gilson, Presiding
1:20 — 116. Comparative genomics: surveys of a finite parts list. M.
Gerstein
2:00 — 117. Information system for structural genomics. S. H. Bryant
2:40 — 118. Protein structure prediction in the post-genomic era. D.
T. Jones
3:20 — Intermission.
3:40 — 119. All-atom models for protein fold recognition and alignments.
A.
Wallqvist
4:20 — 120. New algorithm for the ab initio folding of small globular
proteins. C. H. Mak, L. R. Zini
Section D
Unknown Site
Unknown Room
J. Gao, Presiding
1:20 — 121. Novel NMR views of hydrogen transfer and bonding. H.
H. Limbach
2:00 — 122. NMR studies of low barrier hydrogen bonds on enzymes. A.
S. Mildvan, M. A. Massiah, T. K. Harris
2:40 — 123. H-transfer reactions in biomolecules and materials. T.
Kudo, P. Bandyopadhyay, M. S. Gordon
3:20 — Intermission.
3:40 — 124. Symmetry of hydrogen bonds in solution. C. L. Perrin
4:20 — 125. Ultrafast coherent response of hydrogen bonds. J. Stenger,
J. Dreyer, D. Madsen, E. T. J. Nibbering, P. Hamm, T. Elsaesser
4:40 — 126. Quantum dynamics in nanopores: Modeling proton transfer
in zeolites with semiclassical transition state theory. J. T. Fermann,
S.
M. Auerbach
Section E
Unknown Site
Unknown Room
W. F. Schneider, Organizer, Presiding
1:20 — 127. Prospects for chemical and materials modeling in industry.
E.
Stechel
1:50 — 128. Modeling industrial catalytic reaction systems from first-principles.
M.
Neurock
2:20 — 129. Structure and surface chemistry of aluminas . K. C.
Hass, W. F. Schneider, C. M. Wolverton
2:50 — 130. Theoretical studies of epoxidation on silver clusters.
A.
Redondo, M. R. Salazar, J. D. Kress
3:20 — Intermission.
3:40 — 131. Theory and experiment in pursuit of direct epoxidation
mechanisms. M. A. Barteau, J. W. Medlin
4:10 — 132. Unraveling catalytic kinetics via detailed mechanistic
modeling and computational chemistry. L. J. Broadbelt, D. J. Dooling,
D. J. Klinke
4:40 — 133. C-C and C-I reductive elimination from Pt(IV) centers.
K.
D. Dobbs
Section F
Unknown Site
Unknown Room
R. J. Le Roy, Presiding
1:20 — 134. Spectroscopy and dynamics of atoms and molecules in bulk
liquid helium. M. Takami
2:00 — 135. Zeeman and Stark spectroscopy of paramagnetic impurities
in helium crystals.
A. Weis
2:40 — 136. Interrogation of superfluidity on molecular scales, in
real-time. V. A. Apkarian, A. Benderskii, J. Eloranta
3:20 — Intermission.
3:40 — 137. High-resolution spectroscopy of molecules in solid parahydrogen.
T.
Momose
4:20 — 138. IR spectra of doped solid parahydrogen: Diffusion quantum
Monte Carlo studies. R. J. Hinde
4:40 — 139. Effects of confinement on rotational tunneling in methyl
iodide. R. M. Dimeo, D. A. Neumann
140. Aqueous proton transfer dynamics as determined by the union of
Car-Parrinello molecular dynamics and transition path sampling. P. L.
Geissler, C. Dellago, D. Chandler
141. Piece by piece assembly of individual molecules: Dissociation
and formation of molecular bonds by the scanning tunneling microscope.
L.
Bartels, S. W. Hla, A. Kühnle, G. Meyer, K. Rieder, M. Wolf, D.
Velic, A. Hotzel, E. Knoesel, T. Klammroth, P. Saalfrank
142. STM characterization of molecular switches. J. D. Monnell,
Z. J. Donhauser, L. A. Bumm, P. A. Lewis, K. F. Kelly, B. A. Mantooth,
A. M. Rawlett, D. W. Price, J. M. Tour, D. L. Allara
143. Influence of collagen monomer surface charge on aggregate morphology.
J. K. Rainey, M. C. Goh
144. Spectroscopy and photodissociation dynamics of reaction intermediates
and solvated dications. R. B. Metz, J. Husband, K. Faherty, F. Aguirre,
C. J. Thompson
145. Model for simulating dynamics of DNA denaturation. G. C. Schatz,
K. Drukker
146. Simulating proton translocations in proteins: Probing proton transfer
pathways in the Rhodobacter sphaeroides reaction center. Y. Y. Sham,
I. Muegge, A. Warshel
147. New instrument for measuring ion-molecule kinetics at elevated
pressures: The turbulent ion flow tube (TIFT). S. Arnold, A. A.
Viggiano, J. V. Seeley
148. Femtosecond excited state dynamics of the nucleic acid bases in
polar solvents.
J. Pecourt, B. Kohler
149. Molecular dynamics studies of a stable heptapeptide. B. P.
Krueger, P. Kollman
150. Femtosecond studies on asymmetric bipyridyl complexes of Ru(II).
A.
E. Curtright, J. K. McCusker
151. NMR and Raman spectroscopy as tools for the investigation of solvation
and molecular dynamics of interfacial systems. S. L. Wallen, E. D. Dawson
152. Photodetachment of multiply-charged anions in the gas phase. L.
Wang, X. Wang
153. Photophysics of conformationally constrained oligosilanes. H.
A. Fogarty, M. K. Raymond, S. Mazieres, J. Michl
154. Monitoring the photochemical ring-opening reaction of 1,3-cyclohexadiene
using ultrafast electron diffraction. R. C. Dudek, P. M. Weber
A. S. Mullin, Presiding
9:00 — 155. New studies of rovibrational energy transfer of highly
excited molecules in various environments. J. Troe
9:40 — 156. Collisional energy transfer of highly excited molecules.
H.
Dai
10:20 — Intermission.
10:40 — 157. Chemistry under extreme conditions induced by cluster
impact. R. D. Levine
11:20 — 158. Kinetic energy dependence of ion-molecule reactions. P.
B. Armentrout, C. Rue, I. Kretzschmar, D. Schroeder, H. Schwarz
Section B
Unknown Site
Unknown Room
A. Tokmakoff, Presiding
8:20 — 159. Femtosecond IR studies of organometallic reactions. C.
B. Harris, H. Yang, K. T. Kotz, P. T. Snee, C. K. Payne, S. D. Mebane
9:00 — 160. Multidimensional coherent IR spectroscopy of small molecules
and peptides in solutions. M. C. Asplund, M. T. Zanni, R. M. Hochstrasser
9:40 — 161. How can critical slowing down affect solute dynamics?.
G.
Goodyear, M. W. Maddox, S. Tucker
10:00 — 162. Vibrational energy relaxation in molecular liquids. D.
D. Dlott
10:20 — Intermission.
10:40 — 163. Self-association reactions studied by broadband ultrafast
IR spectroscopy. T. A. Heimer, V. D. Kleiman, T. J. Burkey, E. J. Heilweil
11:20 — 164. Ultrafast intermolecular interactions in liquid water.
H.
J. Bakker
Section C
Unknown Site
Unknown Room
R. A. Friesner, Presiding
8:20 — 165. Computational evidence of ground state destabilization
in enzyme catalysis: Importance of electrostatic stress in the reaction
by OMP decarboxylase. J. Gao
9:00 — 166. QM/MM techniques for examining enzyme mechanism. B.
R. Brooks
9:40 — 167. Multi-scale quantum methods for simulations of biological
reactions. D. M. York
10:20 — Intermission.
10:40 — 168. NMR chemical shift due to solvation: RISM-SCF study. T.
Yamazaki, H. Sato, F. Hirata
11:20 — 169. QM-MM method for large scale modeling of chemistry in
protein environments and applications to P-450_cam. R. B. Murphy,
R. A. Friesner
Section D
Unknown Site
Unknown Room
A. Warshel, Presiding
8:20 — 170. About the complexity of proton conduction mechanisms in
electrolytes for high drain applications. K. D. Kreuer, W. Münch,
J. Maier
9:00 — 171. Proton transport in ice: Failure of the tunneling mechanism.
J.
P. Cowin, M. J. Iedema, K. Wu, A. A. Tsekouras
9:40 — 172. State of strong acids on the surface of ice below 140 K.
J.
P. Devlin
10:20 — Intermission.
10:40 — 173. Temperature-dependent Hartree approach for excess proton
transport in hydrogen-bonded chains. R. I. Cukier
11:20 — 174. Autodissociation of a water molecule in liquid water.
P. L. Geissler, C. Dellago, D. Chandler
Section E
Unknown Site
Unknown Room
A. M. Chaka, Organizer, Presiding
8:20 — 175. DFT studies of reaction pathways occurring on zeolite and
metal oxide catalysts. A. T. Bell
8:50 — 176. Silicon and aluminum distributions in Faujasite Zeolites.
B.
K. Peterson
9:20 — 177. On the interaction between catalyst and support: Submonolayers
of Co and Ni on silica surface. Q. Ma, K. Klier, H. Cheng, J. W.
Mitchell, K. S. Hayes, J. N. Armor
9:35 — 178. Modeling of chemical processes in a realistic environment.
J.
W. Andzelm
10:05 — Intermission.
10:25 — 179. Toward computer design of single site polymerization catalysts.
T.
Ziegler, M. Chan, L. Deng, T. Firman, P. Margl, R. Schmid, T. K. Woo,
K. Vanka
10:55 — 180. Comprehensive computational studies of metallocene catalyzed
ethylene polymerization: Propogation and termination steps. P. K. Das,
D. E. Lauffer
11:25 — 181. Life and death of a Ziegler catalyst: A density functional
study on the life cycle of TiX-n supported on MgCl2. P. M. Margl,
R. R. Ford, D. S. Williams
11:55 — 182. IMOMO approach to calculate the thermal stability of polymers:
Application of quantum mechanics to a "wear" problem. E. Chamot,
B. Porankiewicz
Section F
Unknown Site
Unknown Room
K. M. Jones, Presiding
8:20 — 183. Photoassociation spectroscopy of ultracold sodium. P.
D. Lett, K. M. Jones, F. Fatemi
9:00 — 184. Double resonance photoassociative spectroscopy of laser
cooled potassium atoms. H. Wang
9:40 — 185. Theory of photoassociation. R. Côté
10:20 — Intermission.
10:40 — 186. Highly excited states of ultracold molecules: Photoassociative
spectroscopy of Na2. N. P. Bigelow, J. P. Shaffer, W. Chalupczak
11:20 — 187. Making cold Cs2 and CsH molecules through photoassociation
and cold reactions. M. Pichler, W. C. Stwalley
J. E. Adams, Presiding
1:20 — 188. Molecular approach to solvation in highly compressible
solvents. A. A. Chialvo
2:00 — 189. Local density enhancement in attractive supercritical solutions:
Inhomogeneous fluid theory. S. Egorov
2:20 — 190. Energy transfer reactivity in supercritical fluids. D.
P. Roek, J. E. Chateauneuf, J. F. Brennecke
3:00 — Intermission.
3:20 — 191. Quadropolar solvation in supercritical CO2 and implications
for chemical kinetics. J. F. Kauffman, M. Khajehpour
4:00 — 192. Vibrational relaxation in supercritical fluids. M. Fayer
4:40 — 193. Origin of local density enhancements in compressible supercritical
fluids. S. Tucker, G. Goodyear
Section B
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E. J. Heilweil, Presiding
1:20 — 194. What two-dimensional Raman spectra really tell us about
the dynamics of liquids. R. M. Stratt, A. Ma
2:00 — 195. Molecular dynamics in solution studied with one- and two-dimensional
vibrational spectroscopy. A. Tokmakoff
2:40 — 196. Combined time correlation function and instantaneous normal
mode investigation of liquid state vibrational spectroscopy. B. Space
3:00 — 197. Intermolecular interactions and ultrafast dynamics of aqueous
protein denaturant solutions. H. Shirota, P. P. Wiewiór, E. W.
Castner Jr.
3:20 — Intermission.
3:40 — 198. Analysis of intermolecular coordinate contributions to
the ultrafast third-order spectroscopy of liquids. D. McMorrow,
J. S. Melinger, V. D. Kleiman, W. T. Lotshaw, N. Thantu, B. J. Loughnane,
R. A. Farrer, J. T. Fourkas
4:20 — 199. Low-frequency, collective solvent dynamics as probed with
time-resolved THz spectroscopy (TRTS). M. C. Beard, G. M. Turner, C.
A. Schmuttenmaer
4:40 — 200. Far-uv resonance Raman spectra of nitrate ion in solution:
Vibrational and solvent dynamics. M. R. Waterland, A. M. Kelley
Section C
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I. Chuang, Presiding
1:15 — Introductory Remarks.
1:20 — 201. Entanglement assisted communication. C. H. Bennett
2:00 — 202. On the scalability of NMR quantum computation. N. A.
Gershenfeld
2:40 — 203. Silicon-based quantum computation. B. E. Kane
3:20 — Intermission.
3:40 — 204. Controlling quantum dynamics phenomena. H. Rabitz
4:20 — 205. Controlling noise in quantum systems. E. Knill
Section D
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S. Yoshikawa, Presiding
1:20 — 206. Pathway for proton transfer in bacterial reaction centers.
M.
Y. Okamura, M. L. Paddock, P. Ådelroth, G. Feher
2:00 — 207. Molecular mechanism of proton translocation in membrane
proteins. R. Pomès
2:40 — 208. Intraprotein proton transfer in photosynthetic reaction
centers. C. A. Wraight, E. Takahashi, V. Shinkarev, T. A. Wells
3:20 — Intermission.
3:40 — 209. Proton conduction by a chain of water molecules in carbonic
anhydrase. S. Scheiner, A. Isaev
4:20 — 210. Dynamics and thermodynamics of proton transfer from cationic
acids in solutions and in biochemical-like environments. E. Pines,
T. Barak, D. Pines
4:40 — 211. Reorganization of the QB pocket of photosynthetic reaction
centers stabilizes ionization changes. M. R. Gunner, E. G. Alexov
Section E
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P. M. Margl, Presiding
1:20 — 212. Metal/alumina adhesion at the atomic level. J. R. Smith,
W. Zhang
1:50 — 213. Comparing automatic transmission fluid additive effects
via molecular dynamics simulations. M. L. Greenfield, H. Ohtani
2:20 — 214. Structure and friction of alkane/hydroxylated alumina interfaces.
W.
L. Hase, R. Y. Jin, K. Song, D. J. Mann
2:50 — 215. Modeling and simulation of materials for industrial applications.
W.
A. Goddard, T. Cagin, M. Blanco, S. Dasgupta, N. Vaidehi, R. Muller
3:10 — Intermission.
3:40 — 216. DFT: From molecules to solids using LCAO numerical orbitals.
G.
Fitzgerald, B. Delley, J. W. Andzelm
4:10 — 217. Investigation of boundary additive decomposition pathways
on aluminum using an ab initio methodology. L. G. Hector, S. M.
Opalka, R. A. Reich
4:40 — 218. Effect of the environment on a-M2O3 (0001) surface structures.
J.
Edgar, A. M. Chaka, X. Wang, M. Scheffler, D. Barr
Section F
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C. I. Sukenik, Presiding
2:00 — 219. Survey of molecule formation processes from ultracold atoms.
P.
S. Julienne
2:40 — 220. Molecule formation by photoassociation. P. Pillet,
B. L. Tolra, C. Drag, O. Dulieu, C. Dion, A. Crubellier, F. Masnou-Seeuws
3:20 — Intermission.
3:40 — 221. Experiments on ultracold ground-state molecules formed
by two-color photoassociation. E. E. Eyler
4:20 — 222. Theory of state selected formation of ultracold molecules
by coherent photoassociation. M. Shapiro
6:00 — Panel Discussion.
M. A. Johnson, Presiding
8:40 — 223. Gas-phase reactions and collisional energy transfer at
ultra-low temperatures. I. W. M. Smith
9:20 — 224. Tuning dynamics and reactivity: Sol-gel encapsulation of
proteins. J. M. Friedman
10:00 — 225. Incoherent control of protein conformational state. N.
Agmon
10:20 — Intermission.
10:40 — 226. Chemistry and spectroscopy in cryogenic parahydrogen solids.
M.
E. Fajardo, S. Tam, M. E. DeRose
11:20 — 227. Low temperature molecular reaction dynamics measured in
free jet expansions. M. Smith
Section B
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B. Kohler, Presiding
8:20 — 228. Energy redistribution and energy dissipation in condensed
phase chemical reactions. R. J. Sension
9:00 — 229. Photochemistry in aqueous solutions: The mechanisms of
photoionization and threshold photodetachment. S. E. Bradforth,
V. H. Vilchiz, J. A. Kloepfer, V. A. Lenchenkov, A. C. Germaine
9:40 — 230. Donor/acceptor electronic coupling is a dynamical variable.
E.
W. Castner Jr., R. J. Cave
10:00 — 231. Picosecond photoinduced conformational dynamics in the
1(p,p*) excited state of a nonplanar porphyrin. J. L. Retsek, S.
Gentemann, C. J. Medforth, K. M. Smith, V. S. Chirvony, J. Fajer, D. Holten
10:20 — Intermission.
10:40 — 232. Photodissociation and energy relaxation at liquid interfaces.
I.
Benjamin
11:20 — 233. Resonance Raman studies of chlorine dioxide photochemistry.
P.
J. Reid
Section C
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K. B. Whaley, Presiding
8:20 — 234. Quantum computing with quantum dots. D. DiVincenzo
9:00 — 235. Imprinting and manipulating spin coherence in semiconductors.
D.
D. Awschalom
9:40 — 236. Decoherence-free quantum computation. D. A. Lidar
10:20 — Intermission.
10:40 — 237. Entangling two excitons in a single quantum dot. G.
Chen, D. Steel, D. Gammon, L. J. Sham
11:20 — 238. Quantum error correction through dissipative evolution.
W. S. Warren, J. P. Barnes
Section D
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S. Hammes-Schiffer, Presiding
8:20 — 239. Proton solvation and proton mobility. N. Agmon
9:00 — 240. Predicting the rates of organic proton transfer reactions
with no adjustable parameters. J. P. Guthrie
9:40 — 241. Solvation and transport of hydronium and hydroxyl ions
in water studied by ab initio dynamics and ab initio path integrals. M.
Tuckerman, D. Marx, M. Parrinello
10:20 — Intermission.
10:40 — 242. Transport and infrared spectroscopy of the hydrated proton.
D.
Borgis, R. Vuilleumier
11:20 — 243. Proton tunneling dynamics simulation with ten explicit
degrees of freedom. C. H. Mak, M. Dikovsky
11:40 — 244. Comparative ultrafast molecular dynamics of selected green
fluorescent proteins. A. A. Heikal, S. T. Hess, W. W. Webb
Section E
Unknown Site
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L. G. Hector, Presiding
8:20 — 245. Dissociation of H2 on a Cu(100) surface: 6D quantum dynamics
on a DFT-GGA potential energy surface. E. J. Baerends, R. A. Olsen,
G. Kroes, D. McCormack
8:50 — 246. Photoinduced desorption of small molecules from surfaces:
A microscopic understanding based on first principles. T. Kluener
9:20 — 247. Materials modeling for field emission applications. R.
Ramprasad
9:50 — 248. Simulation of growth kinetics and thermodynamic equilibrium
of InAs(001) surfaces. M. F. Gyure, F. Grosse, W. Barvosa-Carter,
R. Ross, C. Ratsch, J. Owen, J. J. Zinck
10:20 — Intermission.
10:40 — 249. First principles studies of supported-metal catalysts.
A.
M. Rappe
11:10 — 250. Ab-initio calculation of mechanical and thermo-mechanical
materials. P. W. Saxe, Y. Le Page, B. Mayer, J. Sticht, J. Harris,
P. C. Schmidt
11:40 — 251. Computational evaluation of dental polymers. A. J.
Holder, J. A. Morrill, C. D. Harris, D. White, J. D. Eick, C. Chappelow
Section F
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J. P. Burke Jr., Presiding
8:20 — 252. Molecules in a dilute gas Bose-Einstein condensate. D.
J. Heinzen
9:00 — 253. Molecular levels near dissociation and cold collisions
within magnetic fields. E. Tiemann, T. Laue, C. Samuelis, H. Knöckel
9:40 — 254. Ultracold molecule formation via two-body resonances. E.
Tiesinga
10:20 — Intermission.
10:40 — 255. Molecule formation in ultracold three-body collisions.
C.
H. Greene, J. P. Burke Jr., B. D. Esry
11:20 — 256. Multiconical intersections, tunneling splitting, and nondegenerate
ground states in Jahn-Teller effect dynamics. I. B. Bersuker, H.
Koizumi, V. Z. Polinger, J. E. Boggs
11:40 — 257. Predissociation in the hydrocarbon flame bands of HCO.
M.
R. Manaa
Section G
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L. D. Williams and J. (. Chaires, Presiding
8:10 — Introductory Remarks.
8:20 — 258. Molecular recognition in RNA folding and therapeutic design.
D.
H. Turner
9:00 — 259. How ions stabilize RNA tertiary structure. D. E. Draper,
V. K. Misra, G. C. Conn
9:30 — 260. RNase H1 cleavage of RNA sites using hairpin DNA oligomers.
R.
M. Wartell, S. Yan
10:00 — Intermission.
10:20 — 261. Rapid screening of structural selective DNA binding ligands.
J.
B. Chaires
10:50 — 262. G-Quadruplexes and associated gene targets for drug design.
L.
H. Hurley, D. Bearss, H. Han, D. D. Von Hoff
11:20 — 263. Tetraplex DNA structures: Inherent stability and binding
interactions with ligands. T. C. Jenkins
11:50 — Concluding Remarks.
R. Morris, Presiding
1:20 — 264. High temperature gas phase kinetics. W. Tsang
2:00 — 265. Chemical kinetics at elevated temperatures. A. Fontijn
2:40 — 266. Quantum rovibrational thermodynamics of really hot molecules
using adaptive Fourier path-integral Monte Carlo methods. R. Q. Topper,
D. Bergin, C. Briscoe, T. Isgro, J. Kirtland, D. G. Truhlar, S. L. Mielke,
Y. Liu
3:00 — Intermission.
3:20 — 267. Ion molecule chemistry at temperature up to 1800 K. A.
A. Viggiano
4:00 — 268. Shock tube studies of high temperature chemical kinetics:
Advances enabled by new laser techniques. R. K. Hanson
4:40 — 269. IR spectroscopy of reactive transients by time-resolved
fourier transform emission spectroscopy. L. Letendre, D. Liu, C. D.
Pibel, J. B. Halpern, H. Dai
Section B
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R. J. Sension, Presiding
1:20 — 270. Ultrafast dynamics of geminate radical ion pairs in polar
solvents. B. Kohler, J. Peon, J. D. Hoerner, C. Xia
2:00 — 271. Inertial and diffusive dynamics of a nonpolar solute. M.
A. Berg, Y. Zhang, M. Somoza, M. I. Sluch
2:20 — 272. Variable pump-wavelength pump-probe experiments on intervalence
charge transfer. P. Kambhampati, D. H. Son, T. W. Kee, P. F. Barbara
2:40 — 273. Theory and simulation of the absorption and fluorescence
of push-pull polyene molecules in solution. W. H. Thompson, D. Laage,
M. Blanchard-Desce, J. T. Hynes
3:00 — 274. Femtosecond photon echoes and wavepacket reversibility
in solution. D. M. Jonas, J. D. Hybl, A. W. Albrecht
3:20 — Intermission.
3:40 — 275. Electrons dancing with molecules. A. Baltuska, M. S. Pshenichnikov,
D.
A. Wiersma
4:20 — 276. Electronic decoherence in the condensed phase: Electronic
excited state relaxation and electron transfer. P. J. Rossky
Section C
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H. Rabitz, Presiding
1:20 — 277. Laser cooling as a paradigm for control of decoherence:
A theory of purity increasing transformations. D. J. Tannor
2:00 — 278. Coherent control dynamics of rotational and vibrational
degrees of freedom in wave packet superposition states. S. R. Leone,
Z. Amitay, J. Ballard
2:40 — 279. Spatiotemporal femtosecond pulse shaping, spatiotemporal
imaging, and spatiotemporal coherent control. R. M. Koehl, T. F.
Crimmins, K. A. Nelson
3:20 — Intermission.
3:40 — 280. Further development of the extended STIRAP method for control
of molecular dynamics. S. A. Rice, S. Shah, D. J. Tannor
4:20 — 281. Quantum measurement and real-time feedback. A. C. Doherty,
H.
Mabuchi
5:00 — 282. Complete measurement of molecular chiral superpositions.
R.
Harris
Section D
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R. D. Sheardy and S. D. Levene, Presiding
1:25 — Introductory Remarks.
1:30 — 283. Specific recognition of the DNA minor groove by heterocyclic
dications. W. D. Wilson, L. Wang, C. Bailly, D. Ding, A. Kumar,
D. W. Boykin
2:00 — 284. Binding of ligands large and small to DNA junctions, DNA
hairpins and carcinogen hotspots. S. Winkle, L. Aguilar, R. Gonzales
Jr., V. Pino, V. Ramsauer, R. D. Sheardy
2:30 — 285. DNA structure and topology in Flp site-specific recombination.
S.
D. Levene, K. E. Huffman, I. K. Darcy
3:00 — Intermission.
3:20 — 286. Interaction of minor groove ligands to DNA oligomers containing
one or two AAATT/TTTAA sites. S. Maiti, B. I. Kankia, L. A. Marky
3:50 — 287. DNA-cationic lipid complexes: structure and stability.
C.
H. Spink
4:20 — 288. Influence of substituent modification on the energetics
of ligand-DNA interactions. D. Graves, L. Velea
4:50 — Concluding Remarks.
Section E
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J. T. Golab, Presiding
1:20 — 289. DFT and reactivity in complex systems: The fundamental
things apply. D. R. Salahub
1:50 — 290. Computational studies of selective fluorination: Mechanisms
and reactivity. H. Cheng, G. S. Lal, G. Pez
2:20 — 291. Data, methods, and software from NIST. K. K. Irikura
2:50 — 292. Development of a flexible and efficient software platform
for geometry optimization in computational chemistry. T. C. Allison,
C. A. Gonzàlez
3:05 — 293. Complexity of kinetics and product channels for C2H3 +
O2. P. R. Westmoreland
3:35 — Intermission.
3:55 — 294. Computational and experimental studies of small aromatic
radical reactions of relevance to incipient soot formation. M. C. Lin,
J. Park, G. J. Nam, I. V. Tokmakov, Y. M. Choi
4:25 — 295. Modeling mechanisms and kinetics of complex combustion
systems. T. N. Truong
4:55 — 296. Frugal quantum chemist approach to computational kinetics.
C.
A. Gonzàlez, F. Louis, R. E. Huie, M. J. Kurylo
Section F
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B. Friedrich, Presiding
1:20 — 297. Decelerating neutral dipolar molecules. G. Meijer
2:00 — 298. Magnetic trapping of molecules. J. M. Doyle
2:40 — 299. Optical trapping of ultracold molecules. T. Takekoshi,
B. Patterson, R. J. Knize
3:20 — Intermission.
3:40 — 300. Atom-diatom collisions at very low energy. R. C. Forrey
4:20 — 301. Dynamics of methane trapped in fullerene interstices. G.
H. Kwei, F. Trouw, B. Morosin, H. F. King
4:40 — 302. Ab initio studies of fluorofluoroxydioxirane (CO2FOF) and
its isomers. J. Song, M. R. Hoffmann
5:00 — Concluding Remarks.
7:00 - 9:00
303. Intermediate species in the photodegradation of benzo[e]pyrene
adsorbed on silica gel and alumina as models of the atmospheric particulate
matter. S. E. Fioressi, R. Arce
304. Kinetics of soot nanoparticle oxidation. K. J. Higgins,
H. J. Jung, D. B. Kittelson, J. T. Roberts, M. R. Zachariah
305. Computational and experimental determination of Henry's law constants
of polynuclear aromatic hydrocarbons and polychlorinated biphenyls. T.
C. Allison, D. Poster, R. E. Huie, H. A. Bamford, J. E. Baker
306. Equilibrium constant of the reaction OH + HNO3 => H2O
+ NO3 in aqueous solution.
G. Poskrebyshev, P. Neta,
R. E. Huie
307. Photoreduction of trichlorofluoromethane (Freon® 11) in aqueous
suspensions of TiO2. K. J. Winkelmann, G. Mills, R. L. Calhoun Jr.
Section B
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7:00 - 9:00
308. Binding of imidazolium cations to calf thymus DNA. R. J. Morgan,
J.
Dillon, M. Adams, O. Morgan, R. J. Donovan
309. Molecular dynamics simulation study of TATA box binding protein-DNA
complexes in solution. S. J. Silva, A. D. MacKerell Jr.
310. Purification, characterization and crystallization of Rhodobacter
sphaeroides photosynthetic reaction center. C. P. Wiamer, M. Chiu
311. Anomalous migration of DNA in gel and in solution. U. Mohanty
312. Computational study of inhibition of the Hha I cytosine-C5-methyltransferase
by conformationally constrained abasic oligonucleotides. N. K. Banavali,
P. Y. Wang, V. E. Marquez, A. Brank, J. K. Christman, A. D. MacKerell Jr.
313. Effect of proximal heme ligand exchange on distal ligand vibrational
frequencies in the heme domain of soluble guanylate cyclase. J. P. Schelvis,
Y. Zhao, M. A. Marletta, G. T. Babcock
314. Electrochemical and spectroscopic studies of porphyrin dendrimers.
M.
J. Kim, H. Tang, D. E. Nikles
315. Nature of hydrogen bonding in proteins and enzymes revealed by
NMR and AIM theory. W. D. Arnold, E. Oldfield
316. Stochastic resonance effects in diffusion through models of ion
channels. K. R. Rodriguez, H. L. Martinez
317. Characterization of fibrous long spacing collagen structure: A
comparison of AFM and TEM data. M. F. Paige, A. C. Lin, J. K. Rainey,
M. C. Goh
318. Effect of membrane-buffer partition and membrane charge on semiquinone
disproportionation. A. E. Alegria, G. Santiago, V. Castro, J. Morant,
B. I. Rosario, M. Lopez
319. Electronic spectroscopy of the epidermal chromophore urocanic
acid in a supersonic jet. W. L. Ryan, D. H. Levy
320. Interdependence of curvature and the local structure of model
membranes. T. G. D'Onofrio, A. Hatzor, R. K. Smith, C. D. Keating,
M. Natan, P. S. Weiss
321. Nucleotide-protein interactions: Directed aggregation of collagen.
R.
Rakhit, M. F. Paige, M. C. Goh
322. Photocycle dynamics in bacteriorhodopsin as a function of lipid
environment. T. M. Masciangioli, J. K. Rice
323. Photoinduced electron transfer for "photoligands" site specifically
bound in proteins. Y. (. Sheng
324. Sulfur K-edge analysis of biological materials by near edge X-ray
absorption fine structure. H. E. Canavan, W. E. O'Grady, D. E. Ramaker
325. Calorimetric analysis of the binding of apoE isoforms to phospholipid
bilayers.
P. Acharya, Z. Mohamed, J. Morrow, K. Weisgraber, M. Phillips,
S. Lund-Katz, J. Snow
326. Monitoring collagenolysis of fibrous long spacing collagen in
real time using atomic force microscopy. A. C. Lin, M. F. Paige,
M. C. Goh
327. Development of a model biomembrane system to test for antioxidant
activity of various compounds. J. J. Metzler, P. S. Acharya, J.
Snow
328. NMR solution-state structures of duplex DNA dodecamers containing
trans-syn(I) and trans-syn(II) cyclobutane thymine dimers. W. Li,
Y. Ren, J. F. L. Kao, J. Taylor
329. Chain-breaking phenolic antioxidants: TG, DSC, NMR and IR study
of activity and steric effect of ortho-alkyl groups. G. Litwinienko, K.
Baczek, T. Kasprzycka-Guttman
330. Ab initio studies on the mechanism of tyrosine coupling. I.
L. Shamovsky, G. M. Ross, R. J. Riopelle
331. Effect of the protein conformation change on Bacteriorhodopsin
photocycle efficiency. J. Wang, M. A. El-Sayed
332. Molecular dynamics simulations and metal binding properties of
a functional fragment of silver hake parvalbumin (isoform B). D. J.
Nelson, R. Pitts, K. M. Elkins, S. P. Revett
333. Solubility of b-carotene in pure and mixed solvents. T. Kasprzycka-Guttman,
A. Treszczanowicz, T. Treszczanowicz
334. Transient absorption studies of the peridinin chlorophyll-a protein
light-harvesting complex. B. P. Krueger, S. S. Lampoura, I. H. M.
van Stokkum, J. M. Salverda, C. C. Gradinaru, D. Rutkauskas, R. G. Hiller,
R. van Grondelle
Section C
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7:00 - 9:00
335. Atomic Insight into Hydrodesulfurization. P. Han, S. A.
Kandel, J. G. Kushmerick, P. S. Weiss
336. Changes in temperature during excimer laser ablation of conducting
polymers of polythiophene and poly-alkylthiophene films. T. Ishii,
K. Tsunoda, H. Yajima
337. Investigations of the 2-Dimensionally confined interfacial water
structures by sum frequency generation spectroscopy. J. Kim, G.
Kim, P. Cremer
338. Molecular dynamics simulations of the ethanol/water interface.
R. L. Shields, R. S. Taylor
339. Soft mechanochemical reactions, an overview. J. F. Fernandez-Bertran
340. Ultrafast observation of the 4T2 --> 2E intersystem crossing in
a Cr(III) complex. E. A. Juban, J. K. McCusker
341. Ultrafast photophysical study of self-assembled complexes between
anionic porphyrins and cationic phthalocyanines. A. Gusev, E. Danilov,
M. A. J. Rodgers
342. Dye aggregation on quartz surfaces: Quantification by UV-Vis spectroscopy
and atomic force microscopy. S. M. Ohline, S. Lee, S. Williams,
C. Chang
343. Mechanisms of collision-assisted etching of silicon. J. Zhang,
T. K. Minton
344. Novel light emitting devices using Cadmium Selenide nanocrystals.
V.
C. Sundar, J. Lee, J. R. Heine, M. G. Bawendi, K. F. Jensen
345. Photophysical studies of cysteine-capped cadmium sulfide nanoparticles.
C.
R. Luman, F. N. Castellano
346. Reaction of gas-phase atomic bromine with hydrogen chemisorbed
on a silicon surface. Y. H. Kim, J. Ree, K. H. Moon, H. K. Shin
347. Second harmonic generation from oxazine dyes at the air - water
interface. D. A. Steinhurst, J. C. Owrutsky
348. Ab initio molecular orbital study on the prediction of dielectric
constant for organic liquids. H. Sato, W. Sotoyama, T. Hayano, A.
Matsuura, T. Narusawa
349. Comparative study of solubility of C60 and C60-piperazine in organic
solvents. J. Tian, A. L. Smith
350. Preferential solvation of ADMA (1-(9-anthryl)-3-(4-N,N-dimethylaniline)propane)
in Hexane-Ethanol and THF-Cyclohexane mixtures. M. Khajehpour, J.
F. Kauffman
351. Density functional theory study of the desorption of hydrogen
from the Si(100) surface. J. A. Steckel, K. D. Jordan
352. Resonance Raman investigation of MLCT transitions in metal-acetylide
compounds. D. L. Phillips, Y. F. Cheng, C. L. Choi, C. M. Che, B.
Xia, V. W. Yam, C. Yip
353. Scanning tunneling microscopy characterization of model silicon/silicon
oxide interfaces. M. Banaszak Holl, K. Schneider, B. Orr
354. Time-resolved resonance Raman and density functional theory investigation
of substituent effects on triplet states and radical cations of halogenated
biphenyl compounds. D. L. Phillips, C. W. Lee, D. Pan, L. C. T.
Shoute
Section D
Unknown Site
Unknown Room
7:00 - 9:00
355. Rotational and translational energy transfer in collisions between
highly vibrationally excited pyrazine and CO. Q. Ju, N. Seiser,
E. Sevy, J. Cai, G. Flynn
356. Formation of a plasma and novel hydrides from incandescently heated
hydrogen gas with certain catalysts. R. Mills, B. Dhandapani, N.
Greenig, J. He, J. Dong, Y. Lu, H. Conrads
357. Observation of predicted resonance structure in the H+D2 -> HD
(v' = 0, j' = 7) + D reaction. S. Moser, L. Jayasinghe, N. Shafer-Ray
358. Geometry of electronically-excited states: Vibronic intensity
distributions and bond length changes. D. M. Wood
359. Addition and metathesis reactions of chlorine and allene studied
by ab initio calculations. J. W. Hudgens, C. A. Gonzàlez
360. Vibronic spectra of organic molecules in helium droplets. A.
Lindinger, D. M. Neumark, J. P. Toennies, A. F. Vilesov
361. Helium, neon and argon clusters: Ground states, vibrationally
excited states, and fragmentation geometries. D. Blume, C. H. Greene
362. IR study of the icosahedral shell closing in Cl-·H2O·Arm
(m=1-13) clusters: Using water as a probe of structural isomers. K.
M. Lisle, J. A. Kelley, W. H. Robertson, M. Johnson
363. Application of a molecular lens formed by focusing an IR laser
pulse to benzene and CS2 molecular beams. D. S. Chung, H. Chung, B. S.
Zhao, S. H. Lee, S. Hwang, K. Cho, S. H. Shim, S. M. Lim, J. Yu,
W. K. Kang
364. Bond energy ratios in valence isoelectronic series of inorganic
species. C. A. Deakyne, W. Zheng, L. Li, J. F. Liebman
365. Conformational structures containing intramolecular hydrogen bonds.
R.
J. Lavrich, C. R. Torok, M. J. Tubergen
366. Influence of the 4s ® ks shape resonance in CO on rotational
distributions of CO+(B2S+) photoions. G. R. Farquar, E. D. Poliakoff
367. Molecular structure of OCS-N2O. H. O. Leung, A. M. Osowski,
O. A. Oyeyemi
368. Phase changes in small water clusters. A. Tharrington,
K. D. Jordan
369. Rotational analysis of a b-type ring mode vibrational band of
oxetane at 1008.4 cm-1. M. D. Marshall, D. K. Bae
370. Structural and spectral properties of rare cation clusters: Monte
Carlo simulations with and without many-body polarization. J. A. Gascon,
R. W. Hall
371. Vinyl radical: Visible spectroscopy and excited state dynamics.
C. Yang, M. Shahu, M. Bouadani, C. D. Pibel, K. H. Patrick, J. B.
Halpern, A. McIlroy, C.A. Taatjes
372. Analysis of electronic spectra of dimethylzinc and perdeutero-dimethylzinc
cations. F. J. Grieman, S. F. Cotton, T. R. Brewer
373. Energy minimization of mixed binary Lennard-Jones clusters using
a parallel basin-hopping algorithm. L. J. Munro, K. D. Jordan
374. Molecular disorientation: Collisional effects on angular momentum
orientation in acetylene. J. B. Halpern, A. D. Rudert, J. Martin,
W. Gao, H. Zacharias
375. Theoretical study of the low-lying electronically excited states
of I-(H2O)4. F. D. Vila, K. D. Jordan
376. Ab initio and DFT calculations of the dipole polarizability and
the second dipole hyperpolarizability of benzene. H. Soscún, J.
Hernández, R. Escobar, Y. Alvarado, A. Hinchliffe
377. Investigation of the electronic structure of transition metal
clusters and nonstoichiometric Al-alloy clusters. L. Wang, X. Li,
H. Zhang, A. I. Boldyrev
378. Low temperature limitations to the use of virial and Chapman-Enskog
expressions to determine Lennard-Jones force constants. C. L. Knauer
379. Near IR laser spectroscopy of FeC and HfS. A. S. Cheung, J.
W. Leung, W. S. Tam, Q. Ran
380. NH2 A2A1 radiative lifetimes. K. H. Patrick, M. He, J.
B. Halpern
381. Physicochemical properties of hydrated complexes in the Earth's
atmosphere. J. E. Headrick, V. Vaida
382. Reactions of C3N radicals and HC3N metastables. T. A. Titarchuk,
J. B. Halpern
383. Spectroscopic studies of cluster species. E. S. Wisniewski,
D. E. Folmer, A. W. Castleman Jr.
Section E
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7:00 - 9:00
384. 2D dopant profiling at high spatial resolution using a tunable
microwave frequency AC scanning tunneling microscope. G. S. McCarty, Z.
J. Donhauser, B. A. Mantooth, P. S. Weiss
385. Dependence of fluorescence spectra of PIC J-aggregates on their
size. I. A. Struganova, R. Garcia
386. Nonlinear mixing at high frequency in the AC STM tunnel junction
as a molecular-scale electronic probe. L. A. Bumm, Z. J. Donhauser,
G. S. McCarty, P. S. Weiss
387. Synthesis of SiO2-carbon nanotubes micro rods and their applications
in reinforcements of ceramics. K. C. Hwang
388. Photophysical properties of styryl 7 in organic media. G. Jones
II, O. Klueva
Section F
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7:00 - 9:00
389. Classical study of the isomerization dynamics for high angular
momentum states of HCN. R. C. Mayrhofer, J. Kubeika
390. Ab initio ground state potentials for some noble gas monohalides.
G.
J. Hoffman, M. Colletto, L. A. Swafford, R. Dannell, R. J. Cave
391. Theoretical study of solvent effects on photoinduced double proton
transfer in 7-azaindole. M. A. Cooper, N. Shabestary, J. E. Eilers
392. Bond breaking and molecular conductance. V. Mujica, C.
Mina, M. A. Ratner
393. Kinetics and mechanism for the reaction of OH with HNO3: An ab
initio MO/Statistical theory study. W. Xia, D. Chakraborty, M. C.
Lin
394. Simulation of the He I photoelectron spectrum of ClO2 with the
inclusion of anharmonicity and Duschinsky effects. D. Wang, D. K.
W. Mok, E. P. F. Lee, F. Chau, J. M. Dyke
395. Theoretical and experimental studies of Stokes and anti-Stokes
resonance Raman excitation profiles of Zn and Fe porphyrins. H. Tsai,
P. M. Hare, J. Ryu, M. C. Simpson
396. Theoretical and experimental study of association of pyridine.
T.
Kasprzycka-Guttman, E. Megiel
397. Theoretical calculations of voltage-dependent STM images for acetylene
on Si(100) surface. F. Wang, D. C. Sorescu, K. D. Jordan
398. Theoretical investigation on the effects of p-conjugation attenuation
of poly (p-phenylenevinylene) polymers upon incorporating 2,2´-bipyridines.
G. Chen, M. F. Ng, D. Zhou, S. Yokojima
399. Theoretical study on rotamers of double hydrogen bonding urea
dimers. S. Chu, H. Liao
Section G
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7:00 - 9:00
400. Hydrogen Production in the Radiolysis of Absorbed Water. J.
A. LaVerne, L. Tandon
401. FTIR reaction monitoring in alcohols and water up to 500 °C
and 1000 bar. M. Poliakoff, S. J. Barlow, G. V. Bondarenko, Y. E.
Gorbaty
402. Laser-induced decomposition of TATB at pressure to 2.0 GPa. S.
M. Peiris, G. I. Pangilinan, T. P. Russell
403. Probing the deflagration chemistry of RDX at static high-pressures.
G.
I. Pangilinan, T. Botcher, H. D. Ladouceur, T. P. Russell
404. Vibrational analysis of CdSe quantum dots: Evidence for surface
reconstruction.
R. W. Meulenberg, G. F. Strouse
405. Abstraction of deuterium from D/Al(111) by state-selected NH3+.
D. C. Jacobs, M. Maazouz, P. Maazouz
406. Chemical kinetics in supercritical water: A stirred reactor with
direct substrate injection and on-line sampling. J. A. Manion, W.
Tsang, V. Anikeev
407. Experimental and theoretical studies of nitrogen cluster surface-induced
dissociation. G. H. Peslherbe, D. Koch, H. Vach
408. Kinetics of the reaction Al(2P) + SF6 in the temperature
range 300-600K. N. L. Garland, J. K. Parker
409. Multiple contact ion-molecule binding: An IR study of the I-·HCOOH
complex. W. H. Robertson, J. A. Kelley, K. M. Lisle, M. Johnson
410. Electronic, rovibrational, and translational energy effects in
ion-alkylbenzene charge-transfer reactions. S. Williams, A. Midey,
S. Arnold, R. Morris, A. Viggiano, Y. Chiu, D. Levandier, R. Dressler,
M. Berman
411. Novel intermediate in the hydrothermal reaction of an organoazide.
D.
Miksa, T. B. Brill
Section H
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412. Clustering of cooperatively moving monomers in a glass-forming
polymer liquid. Y. Gebremichael, T. B. Schroeder, S. C. Glotzer
413. Direct observation of power law behavior in the asymptotic relaxation
to equilibrium of diffusion influenced AB = A + B bimolecular reaction.
E.
Pines, D. Pines
414. Novel method for simultaneous determination of reaction parameters:
A key to unravel the complicated systems. A. Fattahi, T. Solouki
415. Optical probe studies of a glass-like transition in the monomer-dimer
equilibrium of methylene blue in glycerol. E. L. Quitevis, F. W.
Weaver
416. Autoregressive analysis of vibrational dephasing of liquids confined
in nanoporous glass: Pore size dependence. E. L. Quitevis, R. E.
Wilde
417. Computer simulations of solvation in supercritical fluids. N.
Patel, R. Biswas, M. Maroncelli
418. Dynamic exploration of the charge transfer reaction in PYRBN.
K.
Dahl, M. Maroncelli
419. Experimental and theoretical analysis of the rotational motion
of C60 in halobenzenes. A. A. Rodriguez, N. H. Martin, R.
A. McIntyre, M. Issa, X. Shang
420. Femtosecond IR study of the dephasing and population relaxation
of anharmonically coupled vibrations in solution. O. Golonzka, N. Demirdöven,
M. Khalil, A. Tokmakoff
421. Femtosecond Kerr studies of non-ideal solutions: Aqueous dimethylsulfoxide.
P.
P. Wiewiór, H. Shirota, E. W. Castner Jr.
422. Hydrogen-bond interactions and dynamics in aqueous polymers: Polyacrylamide.
H.
Shirota, E. W. Castner Jr.
423. Intermolecular dynamics and structure in binary solutions of water
with formamides. P. P. Wiewiór, H. Shirota, E. W. Castner
Jr.
424. Investigation of the wavelength dependent properties of resonant
third-order time domain spectroscopies. K. Ohta, D. S. Larsen, M.
Yang, Q. Xu, G. R. Fleming
425. Investigations of solvent clustering in aqueous 1-propanol solutions.
H.
Shirota, E. W. Castner Jr.
426. Liquid state molecular organization in benzene/hexafluorobenzene
mixtures. T. Baldacchini, J. T. Fourkas, B. Loughnane, A. Scodinu
427. Phase-sensitive detection for 1-D and 2-D nonresonant Raman spectroscopy.
O.
Golonzka, M. Khalil, N. Demirdöven, A. Tokmakoff
428. Surface mediated solvation at solid/liquid interfaces. R. A.
Walker, X. Zhang
429. Ultrafast dynamics of gold nanoparticles embedded in a dendrimer
host. J. S. Melinger, V. D. Kleiman, D. McMorrow, F. Gröhn,
B. J. Bauer, E. J. Amis
430. Raman scattering and NMR diffusion study of liquid ethylene glycol
confined to nanoporous silica glasses. R. Luo, J. Jonas
431. Excited-state dynamics of chlorine dioxide from resonance Raman
intensity analysis. A. Esposito, C. Foster, P. J. Reid
432. Pressure dependence of the average proton lifetime in liquid water
at low temperatures. R. Luo, L. Ballard, J. Jonas
Section I
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7:00 - 9:00
433. Different surface modifications methods to allow electron-hole
recombination in semiconductor nanoparticles. C. Burda, S. Link,
R. B. Little, M. Mohamed, M. A. El-Sayed
434. Femtosecond electronic absorption of vibrationally excited CH2I2
in solution: Watching the energy flow from bond to bond. A. M. King,
D. Bingemann, F. F. Crim Jr.
435. Friction on macroscopic and molecular timescales and chemical
dynamics in liquids. S. A. Adelman, R. Ravi
436. Isotope and temperature effect of proton transfer rate from extremely
strong amine photoacids. T. Barak, D. Pines, E. Pines
437. Photophysical investigation of substituted cyclopropenylium cations:
The smallest aromatic system. L. Zang, X. Yang, A. Gusev, D. C.
Neckers, W. Zhang, M. A. J. Rodgers
438. Solar cell sensitizer dynamics and electron transfer. J. E.
Monat, D. Kuciauskas, N. S. Lewis, J. K. McCusker
439. Unexpected signal in ultrafast gas-phase four-wave mixing. I.
Pastirk, B. I. Grimberg, V. V. Lozovoy, M. Dantus
440. Coherent control through molecular phase manipulation in resonantly
enhanced multi-photon dissociation-ionization of SO2. H. Dai, B.
Xue, J. Han
441. Excited state dynamics and rapid internal conversion in "stable
dipoles" molecules. G. D. Reid, G. S. Beddard, B. J. Whitaker, D.
Whittaker
442. Femtochemistry of photochromic spirocompounds. S. A. Antipin,
A. N. Petrukhin, F. E. Gostev, V. S. Marevtsev, O. M. Sarkisov
443. Femtochemistry of the paradigm NaI molecule in solution and clusters.
G.
H. Peslherbe, B. M. Ladanyi, J. T. Hynes
444. Femtosecond absorption spectroscopy of transition metal-based
chromophores: Redefining the rules for inorganic photophysics. J. K.
McCusker
445. Femtosecond probing of photodissociation dynamics in acetyl cyanide.
P.
Cheng, I. Lee, Y. Chung
446. Importance of time-resolved THz spectroscopy (TRTS). M. C. Beard,
G. M. Turner, D. J. Norris, C. A. Schmuttenmaer
447. Mechanism of the reaction, CH4 + O(1D2) ® CH3 + OH, studied
by ultrafast and state-resolved photolysis/probe spectroscopy of the CH4·O3
van der Waals complex. R. D. van Zee, C. C. Miller, J. C. Stephenson
448. Photoinduced dynamics in solid hydrogens. M. Chergui Sr.,
F. Vigliotti
449. Simulation of coherent nonadiabatic femtochemistry using classical
trajectories. C. C. Martens
450. Ultrafast energy redistribution in fullerenes. M. Chergui,
A. Spiridon, F. Vigliotti, B. Lang, M. Portella-Oberli
451. Ultrafast nonradiative decay of electronically excited methyl
viologen in water. J. Peon, J. D. Hoerner, C. Xia, B. Kohler
452. Nanoscale shock wave spectroscopy: A direct view of coherent ultrafast
bath dynamics. C. C. Martens, D. Kohen
453. Femtosecond dynamics of intramolecular electron transfer in photoexcited
meso-tetraferrocenylporphyrins. V. A. Nadtochenko, O. M. Sarkisov,
N. M. Loim
454. Short time dynamics of alkali atoms on the surface of superfluid
helium droplets: Ripplon excitation and desorption. F. Stienkemeier,
C. P. Schulz
455. Ultrafast spectroscopic studies of Coenzyme B12 derivatives and
analogs. A. G. Cole, N. Anderson, J. J. Shiang, R. J. Sension
456. Ultrafast studies of methyl sulfonyl unimolecular dissociation
dynamics. J. C. Owrutsky, A. P. Baronavski
457. Vibrational coherences: Coherent control and excitation dynamics.
V.
D. Kleiman, D. McMorrow, J. S. Melinger
Section J
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7:00 - 9:00
458. Calculated vibrational circular dichroism of nucleic acid monomers
utilizing DeVoe polarizability theory with ab initio input parameters.
D. S. Moore, S. D. Ferber
459. Cholesterol-phospholipid complexes in membranes. A. Radhakrishnan,
H. M. McConnell
460. Sequence similarity between APP and prion protein may suggest
a common mechanism in the diseases. C. M. Yang
461. Thermodynamic model of multiple phospholipid-cholesterol complexes
in membranes. T. Anderson, H. M. McConnell
462. Anomalous migration of DNA in gel and in solution. U. Mohanty
463. Computational investigations of benzylpenicillin and the metallo-b-lactamase
from B. Fragilis. F. R. Salsbury Jr., C. L. Brooks
464. Conformational cycle of a single working enzyme. N. Agmon
465. Docking of organic cations on negatively charged polymers: A model
for biological host - guest complexes. E. Pines, D. Pines, J. Cohen,
Y. Zhao, V. Khutorsky, Z. Priel
466. Electron propagator theory of purine and pyrimidine ions and their
water complexes. J. V. Ortiz
467. Extended state space sampling: multiple Markov chain methods and
annealing. S. B. Opps, J. Schofield
468. Folding of bacteriorhodopsin as a membrane channel creates a minimal
surface of revolution. D. Gurel, O. Gurel
469. Fourier transform waveform analysis of pulsed electric fields
and microorganism inactivation. P. Love
470. Interaction between bFGF and anti-angiogenic drug suradista: a
possible induced-fit mechanism. A. H. Parola, C. Hariharan, R. Cohen-Luria,
Z. Moreno, E. Pines, A. Yayon
471. Predicting biomolecular recognition phenomena using the TAE/RECON
method. N. Sukumar, C. M. Breneman, C. B. Mazza, S. Cramer
472. Variational theory for charged objects in ionic solutions. L.
Blum, J. Hernando, E. Velazquez, O. Bernard
473. Xanthene dye aggregation on polypeptide electrolytes. V. I.
Vullev, G. Jones II, P. Velev
474. Electronic propagation in DNA. G. S. M. Tong, I. V. Kurnikov,
D. N. Beratan
Section K
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7:00 - 9:00
475. Ab initio MO and rate constant calculations for the NCO + NO reaction.
R.
Zhu, M. C. Lin
476. Cationization effect on the molecular weight distribution of an
ethoxylated polymer: A combined theoretical and time-of-flight secondary
ion mass spectroscopic study. H. Cheng, P. A. C. Clark, S. D. Hanton, P.
W. Kung
477. Chemical vapor deposition (CVD) modeling based on first principles:
How far we can go beyond empiricism?. A. A. Korkin
478. Computer-aided design of propane ammoxidation catalyst. J.
Deng, T. R. Cundari
479. Kinetics and mechanism for the reaction of phenyl radical with
formaldehyde. Y. M. Choi, W. Xia, J. Park, M. C. Lin
480. Kinetics of the reactions of C6H5 with C6H5C2Hx (x = 1, 3). G.
J. Nam, I. V. Tokmakov, J. Park, M. C. Lin
481. Mechanism and absolute rate coefficients for the reaction of phenyl
radical with acetylene: A theoretical study. I. V. Tokmakov, M.
C. Lin
482. Molecular simulation study of miscibility in polymer solutions
and blends. S. S. Patnaik, R. Pachter
483. Molecular-elastohydrodynamic modeling of tribochemical processes.
D. Ben-Amotz,
B. E. Taylor
484. On the acidity of the Brönsted acid sites of zeolites. H.
Soscun, J. Hernandez, O. Castellano
485. Simulating phase equilibria: Applications to octanol-water partitioning
and gas-liquid chromatography. J. I. Siepmann, B. Chen, C. D. Wick,
M. R. Schure
486. Quantum mechanical study of the protonation and covalent hydration
of quinazoline in the presence of metal cations. P. Sawunyama, G.
W. Bailey
487. Ab initio molecular geometry and normal coordinate analysis of
pyrrolidine. T. M. El Gogary, M. S. Soliman
488. Artificial intelligence in catalyst design. T. R. Cundari, J.
Deng, Y. Zhao
489. Energetics of the interaction of nitric oxide with alkali metal
atoms. E. Vayner, D. W. Ball
490. NIST computational chemistry comparison and benchmark catabase.
R.
D. Johnson III
Section L
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7:00 - 9:00
491. Activated proton transport in the transition state of dual acid-catalyzed
dehydrocondensation of alcohols to ethers. K. Klier, Q. Ma
492. Importance sampling Monte-Carlo method for ab initio simulations
of reactive systems. J. Schofield, R. Iftimie
493. Computational studies of the mechanism for proton and hydride
transfer in liver alcohol dehydrogenase. P. K. Agarwal, S. P. Webb,
S. Hammes-Schiffer
494. Donor-acceptor vibration effects on free energy relations and
kinetic isotope effects for proton transfer reactions in solution. P.
Kiefer, J. T. Hynes
495. Isotope effect in hydrogen diffusion in metals. J. K. Baird
496. Modeling proton transfer reactions in zeolites. J. M. Vollmer,
T. N. Truong
497. Solutions of the mixed quantum-classical Liouville equation: A
new method for performing non-adiabatic molecular dynamics. J. Schofield,
C. Wan
498. Time resolved study of the inner space of lactose permease. E.
Nachliel
499. Mixed quantum/classical molecular dynamics simulations of hydride
transfer catalyzed by liver alcohol dehydrogenase. S. R. Billeter,
P. K. Agarwal, S. P. Webb, S. Hammes-Schiffer
500. Proton diffusion in low temperature rare gas matrices. M. K.
Beyer, G. Niedner-Schatteburg, E. V. Savchenko, V. E. Bondybey
501. Proton transfers in triosephosphate isomerase: Reaction pathways
and tunneling coefficients from QM/MM calculations. Q. Cui, M. Karplus
502. Quantum/classical time-dependent self-consistent field methods
for reaction dynamics in solvated environments. L. Wang, A. B. McCoy
503. Enhanced computational studies of proton coupled electron transfer
reactions through asymmetric salt bridges in solution. I. V. Rostov,
A. V. Soudackov, S. Hammes-Schiffer
504. Theoretical investigation of nuclear quantum effects in hydride
transfer catalyzed by liver alcohol dehydrogenase. S. P. Webb, P.
K. Agarwal, S. Hammes-Schiffer
505. Influence of site-specific hydrogen bonding interactions on the
photophysical properties of oxygen photoacids. B. Magnes,
D. Pines, E. Pines
506. Mixed quantum-classical molecular dynamics simulation of photoinitiated
proton-coupled electron transfer. M. N. Kobrak, S. Hammes-Schiffer
507. NMR and X-ray studies of a low barrier hydrogen bond in the mechanism
of methylglyoxal synthase. T. K. Harris, G. T. Marks, M. A. Massiah,
A. S. Mildvan, D. H. T. Harrison
508. Spectroscopic evidence for partial arginine-82 deprotonation in
bacteriorhodopsin's photocycle. M. S. Braiman, M. S. Hutson, S.
V. Shilov, U. Alexiev, K. J. Wise
Section M
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7:00 - 9:00
509. State-selective coherent control and phase-sensitive measurements
in Li2. Z. Amitay, J. Ballard, S. R. Leone
510. Quantum computing with nuclear spins in semiconductor structures.
V.
Privman
S. Williams, Presiding
8:40 — 511. Sub-atomic, atomic, and molecular thermometers for cavitational
collapse. L. S. Bernstein
9:20 — 512. Conditions during cavitational collapse. W. B. McNamara
III, Y. T. Didenko, K. S. Suslick
10:00 — 513. Multi-bubble sonoluminescence as a probe of acoustic cavitation
and sonochemistry. W. B. McNamara III, Y. T. Didenko, K.
S. Suslick
10:20 — Intermission.
10:40 — 514. Mechanisms of laser ablation from molecular dynamics simulations.
B.
J. Garrison, L. V. Zhigilei
11:20 — 515. Molten salts near a charged surface: Integral equation
approximation for a model of KCl. A. D. J. Haymet, G. Goodyear,
M. J. Booth
11:40 — 516. Structure determination of mixed clusters by surface scattering.
H.
Vach, E. Fort, N. Chaabane, G. Jundt, M. Chatelet, A. De Martino, F.
Pradere
Section B
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R. M. Stratt, Presiding
8:20 — 517. Optical studies of single biomolecules in aqueous environments.
W.
E. Moerner, S. Brasselet, B. Lounis, E. J. G. Peterman, H. Sosa, L.
S. B. Goldstein
9:00 — 518. Near-field optical studies of localized reorientation phenomena
in individual micrometer-sized liquid crystal droplets. D. A. Higgins,
E. Mei, X. Liao
9:40 — 519. Molecular unraveling under flow. R. Larson, T. Perkins,
D. Smith, H. Hu, L. Li
10:20 — Intermission.
10:40 — 520. Single-molecule studies of rotational dynamics in supercooled
liquid and polymer systems. L. A. Deschenes, D. A. Vanden Bout
11:20 — 521. Single-molecule conformational dynamics of proteins. H.
Yang, P. Karnchanaphanurach, X. S. Xie
Section C
Unknown Site
Unknown Room
D. D. Awschalom, Presiding
8:00 — 522. Coupling semiconductor nanocrystals to a fused silica microsphere:
Toward entanglement of quantum dots. H. Wang
8:40 — 523. Self-assembled quantum dot lattices and spectroscopy of
single quantum dot molecules. P. M. Petroff, W. Schoenfeld, C. Metzner,
B. Gerardot, H. Lee, J. Johnson, J. Speck
9:20 — 524. Colloidal semiconductor quantum dots. A. P. Alivisatos
10:00 — Intermission.
10:20 — 525. Toward a molecular electronics-based computing machine.
J.
Heath
11:00 — 526. Molecular interconnects: bridge building for charges.
V. Mujica, M. A. Ratner, A. Nitzan
11:40 — 527. Electronic properties of assemblies of quantum nanodots.
F.
Remacle
Section D
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A. S. Benight and S. Winkle, Presiding
8:15 — Introductory Remarks.
8:20 — 528. Structures of modified DNA oligomers and RNA hairpins.
T.
R. Krugh
8:50 — 529. Nucleic acid database: present and future. H. M. Berman
9:20 — 530. Unexpected interactions between common cations and DNA.
L.
D. Williams
9:50 — 531. DNA bending: Dynamic bending vs. conformational change.
J.
M. Schurr, A. N. Naimushin, B. S. Fujimoto
10:20 — Intermission.
10:40 — 532. Picosecond "solvation" dynamics in DNA. M. A. Berg,
E. B. Brauns, C. J. Murphy, M. L. Madaras, R. S. Coleman
11:10 — 533. Time-resolved fluorescence and anisotropy of free and
DNA-bound fluorescently labeled nucleotides. A. A. Heikal, J. Korlach,
W. W. Webb
11:40 — Concluding Remarks.
Section E
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Unknown Room
S. J. Fitzwater, Presiding
8:20 — 534. COSMOtherm, a powerful tool for the calculation of solvation
effects and phase equilibria. A. Klamt, F. Eckert
8:50 — 535. Computational look at two polymerization processes: Branching
in butyl acrylate polymerization, and thermal initiation of styrene polymerization.
S.
J. Fitzwater
9:20 — 536. Solid-fluid interfaces and phases in additized lubricants.
R.
B. Saeger, L. J. Altman, A. K. Samuels, G. H. Lee, P. J. Debets, A.
Jackson
9:50 — 537. Global quantitation of chemical reaction thermodynamics
in solution. A. D. Gift, B. E. Taylor, Y. Melendez, D. Ben-Amotz
10:05 — Intermission.
10:25 — 538. Molecular modeling at The Dow Chemical Company. N.
G. Rondan
10:55 — 539. New product development using computational molecular
science. J. T. Golab
11:25 — 540. What do you or I know about formulation?. D. B. Nicolaides
11:40 — 541. Calculated EFG tensors for amido- and imidoalanes as models
for MAO. R. W. Hall, C. R. Harwell, P. L. Bryant, A. A. Mrse, L.
S. Simeral, L. G. Butler
Section F
Unknown Site
Unknown Room
M. Chergui Sr., Presiding
8:00 — 542. Femtosecond techniques to monitor and control chemical
reactions on isolated molecules. T. Baumert
8:40 — 543. Some interesting observed properties of metals confined
in time and space of different shapes. M. A. El-Sayed
9:20 — 544. Ultrafast interferometry studies of light localization
in photonic structures. Y. Liau, N. F. Scherer
10:00 — Intermission.
10:20 — 545. Time-dependent electronic density matrix simulations of
nonadiabatic photodynamics in molecules and aggregates. S. Mukamel,
M. Tommasini, V. Chernyak, C. Scheurer
11:00 — 546. Time-resolved dynamics in anion clusters using femtosecond
photoelectron spectroscopy. D. M. Neumark
11:20 — 547. Femtosecond energy-transfer dynamics in iron-sulfur proteins.
D.
Zhong, A. H. Zewail
11:40 — 548. Dynamic stark shifting of molecular energy levels by femtosecond
laser pulses. R. B. Lopez-Martens, T. W. Schmidt, G. Roberts
M. Smith, Presiding
2:00 — 549. Environmental effects of molecular complexes. V. Vaida
2:40 — 550. Applications of strong fields in condensed matter. V.
A. Apkarian, A. Benderskii, R. Zadoyan, M. Petterson, J. Eloranta
3:20 — Intermission.
4:00 — 551. Isolation and infrared spectroscopic characterization of
exotic ion-molecule complexes using argon cluster mediated synthesis. M.
Johnson
4:40 — 552. Molecules in strong electric fields: Using ions in clusters.
J.
M. Lisy
5:20 — Concluding Remarks.
Section B
Unknown Site
Unknown Room
J. Fourkas, Presiding
2:00 — 553. Dynamics of a filled polymer melt from molecular dynamics
simulations. F. W. Starr, T. B. Schroeder, S. C. Glotzer
2:20 — 554. Growth of dynamic heterogeneities during physical aging
of high enthalpy glasses. M. T. Cicerone, N. Kimbler
2:40 — 555. Incoherent quasielastic neutron scattering from fructose-water
solutions. M. R. Feeney, C. M. Brown, A. M. Tsai, D. A. Neumann,
P. G. Debenedetti
3:00 — 556. Anomalous dynamics in molecular liquids. M. G. Guenza
3:20 — 557. Transient structures of liquids by means of time-resolved
X-ray spectroscopy (EXAFS). P. M. Rentzepis, D. A. Oulianov, I.
V. Tomov
3:40 — Intermission.
4:00 — 558. Analysis of the 1,4-dioxane anomaly using the ADMA (1-(9-anthryl)-3-(4-N,N-dimethylaniline)propane)
molecule as a fluorescence probe. M. Khajehpour, J. F. Kauffman
4:20 — 559. Dynamics of electronically excited organic radicals and
radical ions in solution. J. Peon, B. Kohler
4:40 — 560. 2D-IR spectroscopy: Dissecting the amide-I band of peptides.
G.
S. Gnanakaran, R. M. Hochstrasser
5:00 — 561. Mode-selective vibrational energy redistribution in five
coordinate iron porphyrins. M. C. Simpson, J. J. Loparo
5:20 — 562. Looking for dynamics and organization in solutions of carbonyl
containing solvents. S. N. Goldie, G. J. Blanchard
Section C
Unknown Site
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I. Chuang, Presiding
2:00 — 563. NMR approaches to quantum information processing. D.
G. Cory
2:40 — 564. What we gain from solution NMR quantum computation. D.
W. Leung, I. Chuang, Y. Yamamoto
3:20 — 565. Quantum computing from an NMR perspective. R. Freeman
4:00 — Intermission.
4:20 — 566. Dynamical generation of noiseless quantum bits. S. Lloyd
5:00 — 567. Tackling systematic errors in NMR quantum computations.
J.
A. Jones
Section D
Unknown Site
Unknown Room
S. P. Kelty and D. Graves, Presiding
1:55 — Introductory Remarks.
2:00 — 568. Conformations and stabilities of nucleic acids using FRET.
R.
M. Clegg, F. Stuehmeier, C. Gohlke, G. Vámosi
2:30 — 569. DNA binding ligands and oligoduplex hybridization. A.
S. Benight, P. V. Riccelli, P. M. Vallone, T. S. Hall, K. E. Mandell,
M. J. Lane, S. Bortolin, M. H. Black, F. M. Merante, R. Janeczko
3:00 — 570. Supramolecular assemblies of porphyrins on DNA templates.
R.
F. Pasternack
3:30 — Intermission.
3:50 — 571. Arrays produced by DNA nanotechnology. N. C. Seeman
4:20 — 572. Adsorption thermodynamics and kinetics of functionalized
DNA oligomers on anisotropic, noble metal nanostructures. B. D. Reiss,
J. Mbindyo, T. E. Mallouk, M. Natan, C. D. Keating
4:50 — 573. Measuring the strength of interactions between base pairs.
B.
D. Sattin, M. C. Goh
5:20 — Concluding Remarks.
Section E
Unknown Site
Unknown Room
M. L. Greenfield, Presiding
2:00 — 574. Fundamentals and applications of MesoDyn. H. Fraaije
2:30 — 575. Mesoscopic modelling of concentrated PPO/PEO triblock copolymer
solutions (Pluronic® BASF). O. Evers, H. Fraaije
3:00 — 576. Studying the distribution of actives in PEO-PPO-PEO block
copolymer gels. F. H. Case
3:30 — 577. Simulation of the miscibility of polymer melts where the
species differ only in stereochemical composition. W. L. Mattice,
T. C. Clancy
4:00 — Intermission.
4:20 — 578. Lattice simulations of nonionic surfactant/cosurfactant
systems. S. Balijepalli, J. Bicerano, C. Tucker, M. Hilliard
4:50 — 579. Modeling of polymeric networks by Monte Carlo methods.
E.
Hädicke, H. Stutz
5:05 — 580. Application of ab-initio based force fields to condensed
phase material.
D. Rigby, H. Sun
Section F
Unknown Site
Unknown Room
M. A. El-Sayed, Presiding
1:00 — 581. Femtochemistry: Some New Directions. A. H. Zewail
1:40 — 582. Probing wavepacket dynamics with femtosecond energy- and
angle-resolved photoelectron spectroscopy. K. Takatsuka, Y. Arasaki, K.
Wang, V. McKoy
2:20 — 583. Influence of hydration on the dynamics of proton transfer
reactions. A. W. Castleman Jr., D. E. Folmer, E. S. Wisniewski,
D. A. Card, S. M. Hurley
3:00 — Intermission.
3:20 — 584. Extracting molecular interactions from observations of
controlled quantum dynamics phenomena. H. Rabitz
4:00 — 585. Initiating protein folding at the transition state. M.
Gruebele
4:40 — 586. Spin-orbit relaxation and recombination dynamics in I2-
and ICl- cluster ions: A new type of photofragment caging reaction. W.
C. Lineberger, T. Sanford
5:00 — 587. Ultrafast observation and control of molecular dynamics:
Beyond the pump-probe method. M. Dantus, I. Pastirk, V. V. Lozovoy,
B. I. Grimberg