D. J. Nesbitt, Program Chair
Section A
Pennsylvania Convention Center -- 102A&B
M. Nooijen and K. Szalewicz, Organizers
A. Savin, Presiding
8:00 1. State- and orbital-dependent
functionals leading to a new generation of density-functional methods. A.
Gφrling
8:40 2. Ab initio DFT: Progress, problems, and potential. R.
J. Bartlett, V. Lotrich, I. Schweigert
9:20 3. Interaction energies from a symmetry-adapted perturbation
theory based on density functional theory. A. J. Misquitta
10:00 Intermission.
10:20 4. Combination of wavefunction and density functional methods:
CAS-DFT - the problem of double counting electron correlation. D. Cremer,
J. Grδfenstein
11:00 5. Toward electron-molecule scattering from time-dependent
density functional theory. A. Wasserman, N. Maitra, K. Burke
11:40 6. A novel current-density functional approach to the electron
transport through a molecular electronic device. S. N. Maximoff, M.
Ernzerhof, J. E. Peralta, G. E. Scuseria
Section B
Pennsylvania Convention Center -- 103B
T. Ha and S. Nie, Organizers
X. S. Xie, Organizer, Presiding
8:20 7. Non equilibrium catalysis
of single enzyme molecules. R. Rigler, L. Edman, S. Wennmalm, M. Leutenegger,
T. Anhut, T. Lasser
9:00 8. New molecule spectroscopy: Photon counting histogram for
one-photon excitation. R. N. Zare, T. D. Perroud, B. Huang
9:40 9. Single molecule spectroscopic investigations of the coil-to-helix
transition for model peptide systems. D. English, J. A. Cunningham,
K. Okamoto
10:00 Intermission.
10:20 10. Fluorescence nanoscopy through reversible optically saturable
transitions. S. W. Hell, V. Westphal, M. Dyba, L. Kastrup
11:00 11. Alfa1-antitrypsin polymerization: A fluorescence correlation
spectroscopic study. P. Purkayastha, J. W. Klemke, S. Lavender, B. Cooperman,
F. Gai
11:20 12. Oriented nanostructures from single molecules of conducting
polymers. M. D. Barnes, R. M. Dickson, P. Kumar, A. Mehta
11:40 13. Applications of single molecule fluorescence coincidence
spectroscopy. H. Li, L. Ying, S. Balasubramanian, D. Klenerman
Section C
Pennsylvania Convention Center -- 103A
Cosponsored with ACS Petroleum Research Fund, ENVR,
and GEOC
K. A. Boering, Organizer
M. Okumura, Organizer, Presiding
8:20 14. Collisional energy transfer
in atmospheric chemistry. N. M. Donahue, B. Chuong, A. Presto, J.
Zhang
9:00 15. Formation of nitrous acid in the urban nocturnal boundary
layer. J. Stutz, S. Wang, S. C. Hurlock
9:20 16. Isomerization of peroxynitrites to nitrates: A theoretical
approach. J. F. Stanton
10:00 Intermission.
10:20 17. Spectroscopy and kinetics of large alkoxy radicals. T.
S. Dibble
10:40 18. Infrared spectroscopy and unimolecular decay dynamics
of HOONO. M. I. Lester
11:20 19. Cis-cis and trans-perp HOONO: Action spectroscopy
and isomerization kinetics. J. L. Fry, S. A. Nizkorodov, M. Okumura,
C. M. Roehl, J. S. Francisco, P. O. Wennberg
11:40 20. AEI: Organonitrate formation in the atmosphere: A unimolecular
mechanism for pernitrite isomerization, ROONO → RONO2 . J.
M. Herbert, A. B. McCoy, P. G. Szalay, J. F. Stanton, G. B. Ellison
Section D
Pennsylvania Convention Center -- 105B
G. M. Nathanson and B. J. Schwartz, Organizers
F. M. Geiger, Presiding
8:20 21. Water structure and bonding
at hydrophobic surfaces. G. L. Richmond
9:00 22. X-ray studies of long-chain surfactants at the water-hexane
interface. M. L. Schlossman
9:40 23. Coherent time-resolved vibrational spectroscopy of surfaces
and interfaces. A. Bordenyuk, A. V. Benderskii
10:00 Intermission.
10:20 24. Cluster studies of the local hydration environments of
protons, hydroxide ions, and excess electrons. M. A. Johnson
11:00 25. Simulations of charge transfer processes in nano-confined
polar solvents. W. H. Thompson
11:40 26. Probing molecular adsorption and structure at the liquid-solid
interface in colloids by optical second harmonic generation. H. M. Eckenrode,
S. H. Jen, J. Han, H. L. Dai
Section E
Pennsylvania Convention Center -- 103C
J. H. Jensen, Organizer
S. Hammes-Schiffer, Organizer, Presiding
8:20 27. Forward-backward semiclassical
dynamics of quantum fluids. N. Makri
9:00 28. Obtaining thermal rate constants from the zero time flux
correlation function. W. H. Miller, C. Predescu, S. Yang, M. Ceotto
9:40 29. Nonstationary dynamics: Theory and simulation. R. Hernandez,
M. Vogt, A. Popov, Y. Qin
10:00 Intermission.
10:20 30. Semiclassical calculation of quantum correlation functions.
P. J. Rossky, J. A. Poulsen, G. Nyman
11:00 31. New advances in the centroid dynamics method for studying
condensed phase quantum dynamics. G. A. Voth
11:40 32. Toward a unifying formulation of coherent state theory
for quantum molecular dynamics. J. A. Morales
Section A
Pennsylvania Convention Center -- 102A&B
M. Nooijen and K. Szalewicz, Organizers
D. Mukherjee, Presiding
1:20 33. Quantum chemistry and the
density matrix renormalization group. S. R. White
2:00 34. New algorithms for the electronic Schrodinger equation.
G. K. Chan
2:30 35. Variational calculation of 2-electron reduced density matrices.
D. A. Mazziotti
3:00 Intermission.
3:20 36. Structure of the exact wave function and a method of solving
the Schroedinger equation. H. Nakatsuji
4:00 37. Forum discussion: Alternate takes on the electron correlation
problem. W. Kutzelnigg
Section B
Pennsylvania Convention Center -- 103B
X. S. Xie and S. Nie, Organizers
T. Ha, Organizer, Presiding
1:20 38. Dynamic polymorphism of
a cellular signal protein Ras studied by single molecule FRET: How does Ras
interact with many effectors to regulate signaling pathways? Y. Arai, M. Sugawa,
A. H. Iwane, T. Yanagida
2:00 40. Fast DNA translocation by FtsK: A force-rectified motor?
O. A. Saleh, J. F. Allemand, F. X. Barre
2:20 39. Single molecule study of mechanisms of helicases. I.
Rasnik, S. Myong, S. Mckinney, T. Ha
3:00 Intermission.
3:20 41. Single-molecule mechanics and fluorescence polarization
for real-time structural dynamics of conventional and unconventional myosins.
Y. E. Goldman
4:00 42. A local model for the dependence of DNA polymerization
rate on mechanical tension, tested by molecular dynamics simulations. D.
Herschbach
4:40 43. Observation of single liposome bilayer fusion induced
by SNARE proteins. K. R. Weninger, M. E. Bowen, A. T. Brunger, S.
Chu
5:00 44. Single-molecule dynamics of calcium signaling. C. K.
Johnson, B. D. Slaughter, M. W. Allen, K. D. Osborn, J. R. Unruh
Section C
Pennsylvania Convention Center -- 103A
Cosponsored with ACS Petroleum Research Fund, ENVR,
and GEOC
K. A. Boering and M. Okumura, Organizers
M. I. Lester, Presiding
1:20 45. Observation of vinoxy (CH2CHO)
radical in ozonolysis reactions of 2-butenes using cavity ring-down spectroscopy.
L. Wang, J. Zhang
1:40 46. Laboratory studies of the initial steps in VOC oxidation.
P. W. Seakins
2:20 47. Direct imaging of atmospheric photodissociation dynamics:
Halogen reservoirs and intermediates. H. Kim, S. W. North
2:40 48. Photoisomerization dynamics of halooxides and nitrosyl halides.
P. J. Reid, C. C. Cooksey
3:00 Intermission.
3:20 49. Photodetachment studies of the structure and energetics
of alkoxy and organo-sulfur radicals. M. S. Bowen, Z. Lu, R. E. Continetti
4:00 50. Infrared absorption of reaction intermediates probed with
matrix isolation or time-resolved FTIR spectroscopy. Y. P. Lee
4:20 51. Spectroscopic identification and characterization of organic
peroxy radicals. S. Zalyubovsky, B. Glover, T. A. Miller
5:00 52. Kinetics of chlorine atom reactions with ethers, aromatics,
and PAHs. S. Hewitt, G. Aleman, M. Quant, G. Nagasundaram, R. Kelley,
X. Peng, R. Aguilera
Section D
Pennsylvania Convention Center -- 105B
G. M. Nathanson and B. J. Schwartz, Organizers
J. M. Robinson, Presiding
1:20 53. Ionization reactions at
liquid interfaces. I. Benjamin
2:00 54. Mass accommodation of gas phase species on octanol as a
function of relative humidity; strange behavior of gas phase hydrogen halides.
P. Davidovits, H. Zhang, Y. Li, L. R. Williams, J. T. Jayne, C. E.
Kolb, D. Worsnop
2:40 55. Properties of the liquid/vapor interfaces of water and methanol:
A comparison of fixed-charge, polarizable, and ab initio models. I. F.
W. Kuo, C. J. Mundy, M. J. McGrath, J. I. Siepmann, B. Chen
3:00 Intermission.
3:20 56. Molecular dynamics and fluid dynamics analyses of mass accommodation
kinetics. A. Morita, M. Sugiyama, S. Koda, D. R. Hanson
4:00 57. Investigation of the molecular structure of liquid surfaces
by means of particle spectroscopies. H. Morgner
4:40 58. Adding ions to glycerol to control gas-liquid interfacial
reactivity. A. H. Muenter, J. L. DeZwaan, G. M. Nathanson
Section E
Pennsylvania Convention Center -- 103C
S. Hammes-Schiffer and J. H. Jensen, Organizers
J. A. Morales, Presiding
1:20 59. Ab initio nonadiabatic molecular
dynamics simulation of the ultrafast photoinduced electron transfer from
molecular donors to the TiO2 acceptor. O. V. Prezhdo
2:00 60. Direct photodynamics of green fluorescent protein. A. Toniolo,
S. Olsen, K. Lamothe, T. J. Martinez
2:40 61. Matching pursuit split operator fourier transform simulations
of excited state intramolecular proton transfer reactions. V. S. Batista
3:00 Intermission.
3:20 62. Modeling vibrational and electronic relaxation of photoexcited
radical reactions in condensed phases. D. F. Coker, J. Zhang
4:00 63. Quantum/classical studies of photoinitiated processes in
weakly bound complexes. A. B. McCoy, J. G. Lopez, F. Chen
4:40 64. Photodissociation dynamics and spectroscopy of NaI(H2O)n
clusters. D. M. Koch, Q. K. Timerghazin, G. Peslherbe, B. M. Ladanyi,
J. T. Hynes
Section A
Pennsylvania Convention Center -- 102A&B
M. Nooijen and K. Szalewicz, Organizers
P. J. Knowles, Presiding
8:00 65. New approaches to fast algorithms
for second order Moller-Plesset calculations. M. Head-Gordon
8:50 66. Local correlation with density fitting. M. Schuetz
9:25 67. Atomic orbital based MP2 theory for periodic systems. G.
E. Scuseria
10:00 Intermission.
10:20 68. Dynamical thresholding in local Coupled Cluster methods.
A. Auer, M. Nooijen
10:55 69. Local correlation and molecular response properties. T.
D. Crawford
Section B
Pennsylvania Convention Center -- 103B
X. S. Xie and T. Ha, Organizers
S. Nie, Organizer, Presiding
8:20 70. Optical detection of nanometer-sized
gold labels. M. Orrit
9:00 71. Biological tagging applications for single molecules and
cells using semiconductor nanocrystals. A. P. Alivisatos
9:40 72. Highly fluorescent, size-tunable, water-soluble Au and
Ag nanodots for single molecule biophysics in living systems. J. Zheng, L.
A. Capadona, J. T. Petty, C. Zhang, Y. L. Tzeng, R. M. Dickson
10:00 Intermission.
10:20 73. Probing single molecules and single cells with quantum
dots. X. Gao, S. Nie
11:00 74. Tracking individual proteins in live cells using quantum
dots. M. Dahan
11:40 75. NIR-emissive polymersomes: Self-assembled soft matter
for in vivo optical imaging. D. A. Hammer, P. G. Ghoroghchian, M.
J. Therien, F. S. Bates, B. Chance, P. R. Frail, K. Susumu, D. Blessington
Section C
Pennsylvania Convention Center -- 103A
Cosponsored with ACS Petroleum Research Fund, ENVR,
and GEOC
K. A. Boering and M. Okumura, Organizers
J. Troe, Presiding
8:00 76. Recent advances in atmospheric
mass independent isotope measurements. M. H. Thiemens
8:40 77. Unusual kinetic isotope effect in ozone formation: New
clues for isotope transfer? C. Janssen
9:20 78. Ozone isotope effect: What do we really know ? R. Schinke
10:00 Intermission.
10:20 79. Quantum origin of anomalous isotope effect in ozone formation.
D. Babikov
11:00 80. Reaction dynamics of isotope exchange reaction of singlet
oxygen atom with carbon dioxide molecule: A crossed molecular beam study.
J. J. Lin, M. J. Perri, A. L. Van Wyngarden, K. A. Boering, Y. T.
Lee
11:40 81. Carbon-13 kinetic isotope effects of importance to atmospheric
science and their temperature dependence. H. Lin, Y. Zhao, B. A. Ellingson,
J. Pu, D. G. Truhlar
Section D
Pennsylvania Convention Center -- 105B
G. M. Nathanson and B. J. Schwartz, Organizers
W. H. Thompson, Presiding
8:20 82. Solvent polarity across
weakly and strongly associating liquid/liquid interfaces: Shape matters!
R. A. Walker, C. L. Beildeck, W. H. Steel
9:00 83. Molecular dynamics at aqueous interfaces. K. B. Eisenthal,
S. Xiaoming, Z. David, N. Kim, L. Jian, P. Rachel
9:40 84. Interfacial acidities, energies and potentials of carboxylic
acid-functionalized silica/water interfaces determined by second harmonic
generation. F. M. Geiger, C. Konek, M. J. Musorrafiti, H. A. Al-Abadleh
10:00 Intermission.
10:20 85. Uptake and chemical dynamics of atmospheric gases in organic
films. D. J. Tobias, J. S. Vieceli
11:00 86. Computational study of ion binding to the liquid interface
of water. L. X. Dang
11:40 87. Molecular dynamics simulations of the liquid/vapor interface
of aqueous ethanol solutions. R. S. Taylor, C. Kelleher, E. Stewart
Section E
Pennsylvania Convention Center -- 103C
S. Hammes-Schiffer and J. H. Jensen, Organizers
T. J. Martinez, Presiding
8:20 88. Drude oscillators for manybody
dispersion and polarization: Quantum oscillators in a classical bath. G.
Martyna, T. W. Whitfield
9:00 89. "Forbidden hops" and detailed balancing in mixed quantum-classical
dynamics. P. Parandekar, J. C. Tully
9:40 90. Coherent switching with decay of mixing for non-Born-Oppenheimer
trajectories. C. Zhu, S. Nangia, A. W. Jasper, D. G. Truhlar
10:00 Intermission.
10:20 91. Mixed quantum/classical methods for ultrafast vibrational
spectroscopy, with applications to water and aqueous solutions of biologically
relevant solutes. J. L. Skinner
11:00 92. Quantum features of proton transfer in polar environments.
J. T. Hynes, P. Kiefer
11:40 93. Molecular dynamics simulations of the formation, stability,
and dynamics of the aqueous dielectron. R. E. Larsen, B. J. Schwartz
Cosponsored with COMP
Section A
Pennsylvania Convention Center -- 102A&B
M. Nooijen and K. Szalewicz, Organizers
C. Ochsenfeld, Presiding
1:20 94. Alternative approaches to
large-scale electronic structure calculations. P. Pulay
2:00 95. Large scale density functional calculations using the Gaussian
and plane wave (GPW) method. J. Hutter
2:30 96. Reduced scaling using the Cholesky integral representation.
T. B. Pedersen, A. M. J. Sαnchez de Merαs, H. Koch
3:00 Intermission.
3:20 97. Fast computation with guaranteed precision: Energies, gradients
and response properties for HF and DFT. R. J. Harrison, T. Yanai,
Z. Gan, G. Beylkin
4:00 98. Forum Discussion: Prospects and challenges for large scale
electronic structure calculations. E. R. Davidson
Section B
Pennsylvania Convention Center -- 103B
X. S. Xie, T. Ha, and S. Nie, Organizers
X. Zhuang, Presiding
1:20 99. Angular trapping of microparticles:
Torque generation and detection with optical tweezers. M. Wang, A.
La Porta, S. Forth
2:00 100. Force-clamp spectroscopy monitors the folding trajectory
of a single protein. J. M. Fernandez
2:40 101. Minimizing photobleaching in experiments combining optical
tweezers and single-molecule fluorescence. E. J. G. Peterman, M. A.
van Dijk, L. C. Kapitein, J. van Mameren, C. F. Schmidt
3:00 Intermission.
3:20 102. The art of mechano-transduction: Deriving structural insights.
V. Vogel
4:00 103. Promoter unwinding and promoter escape by RNA polymerase:
Detection and control by single-molecule DNA nanomanipulation. T. R. Strick,
A. Revyakin, R. H. Ebright
4:40 104. Visualizing localized domain transformations of single
molecules and cells through nano- and micro-technology. J. M. Yang, P.
R. LeDuc
5:00 105. Mechanism of DNA compaction by Abf2p studied by atomic
force microscopy and optical tweezers. R. W. Friddle, J. E. Klare,
S. S. Martin, M. Corzett, R. Balhorn, E. P. Baldwin, Y. P. Chang, R. Case,
C. Bustamante, R. J. Baskin, A. Noy
Section C
Pennsylvania Convention Center -- 103A
Cosponsored with ACS Petroleum Research Fund, ENVR,
and GEOC
K. A. Boering and M. Okumura, Organizers
N. M. Donahue, Presiding
1:20 106. Reaction kinetics of atmospheric
hydrogen oxide and halogen oxide radicals. S. P. Sander, L. S. Alconcel,
L. E. Christensen, J. S. Francisco, R. R. Friedl, J. C. Hansen, M. Okumura,
D. Robichaud
2:00 107. Search for possible stratospheric bromine reservoir species:
Theoretical study of the photostability of mono-, tri-, and pentacoordinated
bromine compounds. T. J. Lee, C. N. Mejia, G. J. O. Beran, M. Head-Gordon
2:20 108. Reactions of open shell radicals: OH + O = O2 + H and
OH + OH (+M) = H2O2 (+M). A. I. Maergoiz, J. Troe, V. G. Ushakov
3:00 Intermission.
3:20 109. Theoretical studies of hydroxyl chemistry in the mesosphere.
B. Naduvalath, R. Sultanov
3:40 110. Influence of CO2-O and NO-O vibrational energy
transfer on the temperature and density structure of the upper atmosphere.
J. A. Dodd, K. J. Castle, E. S. Hwang
4:00 111. Quasiclassical trajectory studies of mesospheric O + OH
(v) collisions. R. J. Hinde, M. R. Dolgos, R. Viswanathan
4:20 112. Reactions of O+ with hydrocarbons at low-Earth
orbit conditions. D. J. Levandier, Y. H. Chiu, R. A. Dressler
Section D
Pennsylvania Convention Center -- 107B
A. Wagner and A. Tomlin, Organizers
J. Zhang, Organizer, Presiding
1:20 113. Prediction of reaction
rate constants and product branching ratios using ab initio potential energy
surfaces in combination with RRKM and radiationless transition theories.
A. M. Mebel, V. V. Kislov, M. Hayashi, S. H. Lin
2:00 114. From pair correlation to reactive resonance in polyatomic
reactions. J. Zhou, W. Shiu, B. Zhang, J. J. Lin, K. Liu
2:40 115. Molecular beam studies of the dissociation and isomerization
of radical isomers. L. J. Butler, D. E. Szpunar, J. L. Miller, J.
A. Mueller, J. Shu
3:00 Intermission.
3:20 116. Quantum dynamics of vibrationally activated OH-CO reactant
complexes. E. M. Goldfield, S. K. Gray, D. Medvedev, Y. He
4:00 117. DC slice imaging: A powerful probe of reaction dynamics.
A. G. Suits
4:40 118. Chemical reactions of highly vibrationally excited molecules.
A. S. Mullin
Section E
Pennsylvania Convention Center -- 105B
G. M. Nathanson and B. J. Schwartz, Organizers
R. A. Walker, Presiding
1:20 119. Ultrafast vibrational spectroscopy
of shock compression at a solid-liquid interface. D. D. Dlott, J.
Patterson, A. Lagoutchev, W. Huang
2:00 120. Ultrafast dynamics of liquids in nanoporous glasses. J.
T. Fourkas, R. A. Farrer, X. Zhu, A. Scodinu
2:40 121. Can fluid flow be used to drive surface-mounted altitudinal
rotors? D. Horinek, D. L. Casher, L. Kobr, T. F. Magnera, D. Caskey, J.
Michl
3:00 Intermission.
3:20 122. Solvation dynamics in confined and interfacial water.
B. M. Ladanyi, J. Faeder, L. R. Martins, M. S. Skaf
4:00 123. Exploiting polarization in nonlinear optical measurements
of biological interfaces. G. J. Simpson
4:20 124. Abiotic synthesis of homochiral oligopeptides via symmetry
breaking processes at the air/liquid and solid/liquid interfaces. M.
Lahav, I. Rubinstein, G. Jose-Nery, G. Bolbach, R. Eliash, I. Weissbuch
4:40 125. Computational study of the dynamics and thermodynamics
of room-temperature ionic liquids. C. J. Margulis
Section F
Pennsylvania Convention Center -- 103C
S. Hammes-Schiffer, Organizer
J. H. Jensen, Organizer, Presiding
1:20 126. Cluster-based approaches
to extended systems. M. S. Gordon
2:00 127. Structure and dynamics of magic number protonated water
clusters. K. D. Jordan, R. A. Christie, J. Cui
2:40 128. Quantum molecular dynamics with gaussians. V. Mandelshtam,
P. Frantsuzov
3:00 Intermission.
3:20 129. Coupled quantum-continuum mechanics methods for studying
the mechanical response of materials. E. A. Carter
4:00 130. Quantum shuttles. E. R. Bittner
4:40 131. Importance of interfacial chemistry in ultrathin ferroelectrics.
A. M. Kolpak, N. Sai, A. M. Rappe
Cosponsored with COMP
Section A
Pennsylvania Convention Center -- Hall D
D. J. Nesbitt, Organizer
8:00 - 10:00
132. A theoretical investigation of the reaction kinetics of acetylene
with OH radicals. J. P. Senosiain, J. A. Miller, S. J. Klippenstein
133. Ab initio modeling of neutral and cationic Hg-arene complexes.
J. A. Steckel
134. Characterization of aqueous solutions of amphiphilic triblock
copolymers: Micellar and hydrogel phases. K. E. Steege, C. D. Grant,
T. A. Fadeeva, M. R. DeRitter, E. W. Castner Jr.
135. Coarse-grain molecular dynamics simulations of hydraphile cation
translocation across a lipid bilayer. G. Srinivas, C. F. Lopez, M.
L. Klein
136. Coarse-grain molecular dynamics study of nanotube insertion
in lipid bilayers. B. Ensing, S. O. Nielsen, P. B. Moore, M. L. Klein
137. Collisions of alcohols and D2O with molten NaOH/KOH. D. J.
Castro, G. M. Nathanson
138. Combining spectroscopic and computational studies to understand
water structure at liquid/liquid interfaces. D. S. Walker, C. L. McFearin,
G. L. Richmond
139. Dissociation dynamics of vibrationally excited trans-perp HOONO.
I. M. Konen, I. B. Pollack, E. X. J. Li, M. I. Lester
140. Dynamics of CO2 + O(1D) and implications
for isotope exchange between O3 and CO2. A. L. Van
Wyngarden, M. J. Perri, A. M. Mebel, J. J. Lin, Y. T. Lee, K. A. Boering
141. Effects of surface charge and ionic strength on polarity at
liquid surfaces. C. L. Beildeck, W. H. Steel, R. A. Walker
142. Formyl radical (HCO): Elementary reactions and the role in hydrocarbon
combustion. L. N. Krasnoperov, E. N. Chesnokov, H. Stark, A. R. Ravishankara
143. Ground state of small protonated water clusters. M. Mella,
D. C. Clary, M. L. Klein, J. L. Kuo, M. Taylor
144. H-atom elimination of n-propyl and iso-propyl radicals: A photodissociation
study. W. Zhou, Y. Yuan, J. Zhang
145. Halide salts at the liquid water-air interface probed by second
harmonic generation (SHG). P. B. Petersen, J. C. Johnson, K. P. Knutsen,
R. J. Saykally
146. Heats of formation of acetyl and propanoyl radicals and ions
with threshold photoelectron photoion coincidence. H. Koizumi, E.
A. Fogleman, J. P. Kercher, B. Sztaray, T. Baer
147. Ion-molecule reactions within mass selected clusters. J.
Garvey
148. Kinetic and mechanistic studies of aqueous phase reactions of
Cl atoms and Cl2- radicals with organic sulfur compounds
of atmospheric interest. L. Zhu, J. M. Nicovich, P. H. Wine
149. Photodissociation of CH3OCl and HNO3 at
248 nm. M. J. Krisch, L. R. McCunn, M. Reid, K. Takematsu, L. J. Butler,
F. Blase, J. Shu
150. Pressure-dependent automated mechanism generation for high-conversion
ethane pyrolysis. D. Matheu, A. M. Dean, J. M. Grenda
151. Simulations of solubilities in supercritical fluids. Z. Su,
M. Maroncelli
152. Structure and dynamics of protein-water interfaces. W. Doster,
R. Gebhard, A. Soper
153. Temperature-dependent feature sensitivity analysis for combustion
modeling. Z. Zhao, J. Li, A. Kazakov, F. L. Dryer
154. Theoretical studies of the O2 + methane, ethane and
propane reactions. D. Troya, G. C. Schatz
155. Use of near-IR spectroscopy in HNO3 and H2SO4 in evaluating photodissociation
pathways relevant to atmospheric chemistry. D. K. Havey, K. J. Feierabend,
P. E. Hintze, V. Vaida
156. USEXAS studies of NiOETPP in solid and solvated forms. T.
Guo, F. Shan
157. UV dissociation of ethyl ethynyl ether and the production of
the ketenyl radical (HCCO): A study by Time-Resolved FTIR Emission Spectroscopy.
W. McNavage, M. Wilhelm, R. Groller, H. L. Dai
158. Vacuum-UV dissociative photoionization dynamics of perfluorocarbons
by ion imaging with synchrotron radiation. R. Smith
159. Vibration-rotation distribution of the nascent NO resulting
from the N(2D)+O2-->NO+O reaction. J. W. Duff, H.
Dothe, R. D. Sharma
160. Vibrational spectroscopy of the OCCN radical through Time Resolved
FTIR Emission Spectroscopy and 2-D Cross Spectra Correlation Analysis. W.
McNavage, H. L. Dai, W. P. Dailey
161. Probing gene expression in living Sacchromyce cerevisiae
cells. J. Yin, J. Yu, J. Xiao, X. S. Xie
317, 324, 331,
349, 350, 355, 376, 385, 394, 398, 400, 403, 404, 409, 413, 416, 419, 425, 433, 462, 467, 468, 589, 597, 607, 614, 616, 617, 623, 624, 629, 636, 641, 652, 653, 655, 658, 661, 663, 668. See subsequent listings.
Section A
Pennsylvania Convention Center -- 103B
X. S. Xie and S. Nie, Organizers
T. Ha, Organizer, Presiding
8:20 162. In vitro and in vivo single
molecule imaging and spectroscopy. S. Weiss
9:00 163. Imaging information in DNA. S. R. Quake
9:40 164. Electron transfer dynamics at a single-molecule-single-nanoparticle
junction. W. Goh, J. Guo, T. Lian
10:00 Intermission.
10:20 165. Probe conformational dynamics of proteins by single molecule
fluorescence and phosphorescencce. R. M. Hochstrasser, E. Mei, J.
Tang, A. Sharonov, F. Gao
11:00 166. Single molecules as nanoscale probes of microenvironments.
E. S. Yeung
11:40 167. Single molecule detection and fluorescence characterization
of 3-MI, a guanosine analog. J. E. Sanabia, L. S. Goldner, P. A. Lacaze,
M. E. Hawkins
Section B
Pennsylvania Convention Center -- 103A
Cosponsored with ACS Petroleum Research Fund, ENVR,
and GEOC
K. A. Boering and M. Okumura, Organizers
V. Vaida, Presiding
8:20 168. Single particle mass spectrometry
of aerosol particles using vacuum ultra violet lasers. T. Baer, R.
E. Miller
9:00 169. Interfacial vibrational spectroscopic studies of acids,
oleic to sulfuric: Application to atmospheric aerosol chemistry. H. C.
Allen
9:40 170. Real-time broadband sum frequency studies of the heterogeneous
interaction of partially oxidized alkenes with ozone. A. B. Voges, F.
M. Geiger
10:00 Intermission.
10:20 171. Photodissociation action spectroscopy at organic aerosol
particle-air interfaces. S. Nizkorodov, A. Gomez, A. Lin, D. Whitt,
A. Alshawa
10:40 172. Atmospheric aerosol chemical and microphysical properties
as measured by an aerosol mass spectrometer. D. R. Worsnop, J. T.
Jayne, M. Canagaratna, L. R. Williams, J. G. Slowik, E. Spencer, P. Davidovits,
P. Decarlo, A. Huffman, J. L. Jimenez
11:20 173. Oxidation of size-selected soot nanoparticles. A.
Nienow, J. T. Roberts, H. Ajo
11:40 174. Oxidation of PAHs at the air-aqueous interface. B. T.
Mmereki, S. Handley, D. J. Donaldson
Section C
Pennsylvania Convention Center -- 102A&B
G. Meijer, Organizer
R. E. Miller, Organizer, Presiding
8:00 175. Infrared spectroscopy of
large molecular aggregates in helium droplets. A. F. Vilesov
8:40 176. Superfluid solvation in helium and parahydrogen clusters.
F. Paesani, R. Zillich, Y. Kwon, K. B. Whaley
9:20 177. Infrared spectroscopy of small helium clusters. A.
R. McKellar
10:00 Intermission.
10:20 178. Liquid helium droplets: 0.4 Kelvin nanoscale test tubes.
C. M. Lindsay, P. Stiles, J. M. Merritt, W. K. Lewis, G. E. Douberly,
R. E. Miller
11:00 179. Theoretical studies of cold open-shell molecular complexes.
G. C. Groenenboom, G. Dhont, J. A. Klos, W. Zeimen, A. van der Avoird
Section D
Pennsylvania Convention Center -- 107B
A. Wagner and A. Tomlin, Organizers
G. E. Hall, Presiding
8:20 180. Product distribution of
the CH3 + OH reaction using repetitive time-of-flight mass spectrometry.
C. Fockenberg
9:00 181. Kinetics and products of radical-radical reactions of hydrocarbon-based
radicals. V. D. Knyazev, I. R. Slagle, S. I. Stoliarov, E. V. Shafir,
M. G. Bryukov
9:40 182. On the mechanism of the HCCO + O2 reaction: Probing multiple
pathways to a single product channel. D. L. Osborn, P. Zou
10:00 Intermission.
10:20 183. The reactions between NCO and simple alkyl radicals:
Rate constants and products. R. G. Macdonald
11:00 184. Theoretical kinetics studies of reactions related to
the formation of the first aromatic ring. S. J. Klippenstein, J. A.
Miller, Y. Georgievskii, L. B. Harding
11:40 185. Pyrolysis of aromatic ions. J. Troe, A. Fernandez,
V. G. Ushakov, A. A. Viggiano
Section E
Pennsylvania Convention Center -- 105B
G. M. Nathanson and B. J. Schwartz, Organizers
G. J. Simpson, Presiding
8:20 186. Creating beakers without
walls: Formation of deeply-supercooled binary liquid solutions from nanoscale
amorphous solid films. B. D. Kay, P. Ayotte, R. S. Smith, G. R. Teeter,
G. A. Kimmel
9:00 187. Dynamics of polar molecules in confined systems: Ultrafast
laser spectroscopy and neutron scattering studies. N. E. Levinger
9:40 188. Behavior of arenes and trapped electrons in the nanosized
cavities of polar-solvated zeolites. E. H. Ellison
10:00 Intermission.
10:20 189. Interfacial phase transitions in surfactant/alkane/water
systems. C. D. Bain
11:00 190. Diffuse X-ray scattering studies of the liquid-vapor interfaces
of metals and alloys. S. A. Rice
11:40 191. State-resolved scattering dynamics of CO2
with liquids. B. G. Perkins Jr., D. J. Nesbitt
Section F
Pennsylvania Convention Center -- 103C
S. Hammes-Schiffer and J. H. Jensen, Organizers
A. J. Mulholland, Presiding
8:20 192. Mixed quantum mechanics/molecular
mechanics (QM/MM) modeling of protein active site chemistry. R. A. Friesner
9:00 193. Pushing the limit of QM/MM methods for studying complex
biomolecular systems. Q. Cui, D. Riccardi, P. S. Schaefer
9:40 194. New development and application of the pseudobond ab initio
QM/MM approach to studying enzyme reactions. Y. Zhang
10:00 Intermission.
10:20 195. DFT based QM-MM approach designed for the treatment of
large molecular systems: Application to chorismate mutase. A. Crespo, D.
A. Estrin, A. E. Roitberg
11:00 196. Toward a linear scaling algorithm for use in ab initio
molecular dynamics and QM/MM simulations. R. Iftimie, J. W. Thomas, M.
E. Tuckerman
11:40 197. Protein pKa predictions: From QM/MM/LPBE and QM/LPBE
methods to an empirical method. H. Li, A. D. Robertson, J. H. Jensen
Cosponsored with COMP
Section A
Pennsylvania Convention Center -- 103B
T. Ha and S. Nie, Organizers
X. S. Xie, Organizer, Presiding
1:20 198. Genetically targeted probes
of dynamic intracellular signals. R. Y. Tsien
2:00 199. Probing gene expression in living cells one molecule at
a time. J. Xiao, L. Cai, J. Yu, J. Yin, N. Friedman, J. Markson, X.
S. Xie
2:40 200. NIH programs in single molecule biophysics, cellular imaging
and nanoscience. C. D. Lewis
3:00 Intermission.
3:20 201. Investigating cellular signalling reactions by micro-
and nanotechnology. H. Vogel
4:00 203. Single molecule detection on adrenergic receptors in living
cells. X. S. Zhao, Y. H. Guan, M. Xu, Q. D. Han, Y. Y. Zhang
4:40 202. Visualizing cellular entry of single viruses. X. Zhuang
Section B
Pennsylvania Convention Center -- 103A
Cosponsored with ACS Petroleum Research Fund, ENVR,
and GEOC
K. A. Boering and M. Okumura, Organizers
G. B. Ellison, Presiding
1:20 204. Photolysis of sulfuric
acid and its hydrates by visible solar radiation. V. Vaida, D. J.
Donaldson, P. Hintze, H. G. Kjaergaard
2:00 205. Molecular origin of the unique binding of radicals to molecules:
Application to the formation of atmospheric aerosols. J. S. Francisco,
H. Hernandez, F. Weinhold
2:40 206. Elucidating mechanisms of heterogeneous reactions involving
acid dissociation. D. P. Hydutsky, T. Dermota, N. J. Bianco, B. S. Aldinger,
A. W. Castleman Jr.
3:00 Intermission.
3:20 207. Collisional complexes, metastable and stable dimers in
the atmosphere. K. Pfeilsticker, A. Lotter, H. Boesch, C. Peters
4:00 208. The value of chemical physics in the study of the upper
troposphere and lower stratosphere. D. W. Fahey
4:40 209. Heterogeneous reactions of HX+HONO and I2 on
ice surfaces: Kinetics and correlations. L. T. Chu
Section C
Pennsylvania Convention Center -- 102A&B
R. E. Miller, Organizer
G. Meijer, Organizer, Presiding
1:20 210. Making cold molecules using
tunable scattering resonances. P. S. Julienne
2:00 211. Formation and state-selective detection of ground state
ultracold alkali dimers by photoassociation of ultracold alkali atoms. W.
C. Stwalley
2:40 212. Making ultracold molecules with chirped laser pulses.
E. Luc-Koenig, R. Kosloff, F. Masnou-Seeuws, M. Vatasescu
3:00 Intermission.
3:20 213. Production of ultracold polar molecules via photoassociation.
D. P. DeMille
4:00 214. Dipole-bound molecular dimers at ultralow temperatures.
J. L. Bohn
4:40 215. Bose-Einstein condensation of 6Li2
molecules. M. Bartenstein, S. Jochim, A. Altmeyer, S. Riedl, C. Chin, J.
Hecker Denschlag, R. Grimm
Section D
Pennsylvania Convention Center -- 107B
A. Wagner and A. Tomlin, Organizers
K. Morokuma, Presiding
1:20 216. Modern shock tube studies
of combustion chemistry: Elementary reactions to large mechanisms. R.
K. Hanson, D. F. Davidson, J. T. Herbon, M. A. Oehlschlaeger, V. Vasudevan
2:00 217. Combustion chemistry mechanisms at very high pressures.
K. Brezinsky
2:40 218. Thermochemical and kinetic analysis of aromatic xylenes
oxidation. H. Sun, J. W. Bozzelli
3:00 Intermission.
3:20 219. Next generation model construction software, and new approaches
to estimating rates and thermochemistry for combustion. J. Song, R. Sumathi,
J. Yu, W. H. Green Jr.
4:00 220. Kinetic modeling of soot production in combustion of munitions.
C. K. Westbrook, W. J. Pitz
4:40 221. Fuel cracking and combustion kinetics databases. W.
Tsang
Section E
Pennsylvania Convention Center -- 105B
B. J. Schwartz, Organizer
G. M. Nathanson, Organizer, Presiding
1:20 222. The behavior of polyelectrolyte
solutions at charged surfaces. A. Yethiraj, C. N. Patra, R. Chang
2:00 223. Computer simulation studies of amphiphiles: The continuing
challenge of bridging time and length scales. M. L. Klein
2:40 224. Ultrafast hydration dynamics at biological interfaces.
D. Zhong, J. Kim, Y. T. Kao, L. Wang
3:00 Intermission.
3:20 225. The oil-water interface: Mapping nanoscale solvation and
fluidity. J. P. Cowin, M. J. Iedema
4:00 226. Hydrogen bonding in water. B. Chen
4:20 227. X-ray spectroscopy of the liquid water surface. R.
J. Saykally
4:40 228. Dynamics of energy transfer and mechanisms of photochromic
reactions at phospholipid bilayer - water interface. D. Kuciauskas,
C. J. Wohl
Section F
Pennsylvania Convention Center -- 103C
S. Hammes-Schiffer and J. H. Jensen, Organizers
A. E. Roitberg, Presiding
1:20 229. Quantum chemical studies
of enzyme mechanisms. K. M. Merz Jr.
2:00 230. Analysing enzyme mechanisms and catalysis by QM/MM modelling.
A. J. Mulholland
2:40 231. Hybrid quantum/classical molecular dynamics of hydride
transfer in dihydrofolate reductase: Coupled motions, electrostatics, and
the effects of mutation. J. Watney, K. Wong, S. Hammes-Schiffer
3:00 Intermission.
3:20 232. Challenges and advances in QM/MM methods for studies of
energetics and dynamics of biological systems. A. Warshel
4:00 233. Recent applications of QM/MM calculations in drug discovery
and hydrogen tunneling. I. H. Hillier, N. A. Burton, M. P. Gleeson,
G. Tresadern, L. Karwowski
4:40 234. Low barrier hydrogen bond in enzyme catalysis: A computational
quest. P. A. Molina
Cosponsored with COMP
Section A
Pennsylvania Convention Center -- 103A
M. Nooijen and K. Szalewicz, Organizers
B. Jeziorski, Presiding
8:00 235. State-specific multireference
many-body formalisms with a general model space: A survey of recent developments.
D. Mukherjee
8:50 236. Multireference coupled cluster methods: Overview and recent
developments. J. Paldus, X. Li
9:25 237. Recent progress in multireference Brillouin-Wigner coupled-cluster
theory. J. Pittner
10:00 Intermission.
10:20 238. Diradicals and triradicals "the easy way": The spin-flip
method. A. I. Krylov
10:55 239. Accurate calculation of electronic ground and excited
states by the MR-AQCC (Multireference Averaged Quadratic Coupled Cluster)
method. P. G. Szalay
11:30 240. Geminal model chemistry with perturbative corrections.
V. A. Rassolov, S. Garashchuk, F. Xu
Section B
Pennsylvania Convention Center -- 103B
X. S. Xie, T. Ha, and S. Nie, Organizers
R. Rigler, Presiding
8:20 241. Single molecule electrical
recordings through artificial nanopores, an experimental - computational
study. K. Schulten
9:00 242. Recent progress in single molecule analysis. J. Cao
9:40 243. Single molecule electron transfer dynamics on biomolecular
energy landscape. J. Wang, L. C. P. Alonso, V. B. P. Leite
10:00 Intermission.
10:20 244. Nonequilibrium steady-state: From single motor protein
movements to cellular signal transductions. H. Qian
11:00 245. Polyelectrolyte behavior of RNA junctions. U. Mohanty
11:20 246. Kinesin crouches before sprinting and resists forward
and leftward loading. Y. C. Kim, M. E. Fisher
11:40 247. Protein structure and dynamics from measurements of single-molecule
fluorescence-resonance energy transfer: Lessons from Brownian and Langevin
dynamics simulations. E. Geva, D. Wang
Section C
Pennsylvania Convention Center -- 102A&B
R. E. Miller and G. Meijer, Organizers
V. A. Apkarian, Presiding
8:20 248. Magic numbers of neutral
4He and para-H2 clusters. J. P. Toennies
9:00 249. Imaging the translational motion of photofragments in
liquid helium droplets. M. Drabbels, A. Braun
9:40 250. Chemistry in solid parahydrogen at low temperature. D.
T. Anderson
10:00 Intermission.
10:20 251. Quantum solvation of molecules and hydrogen-bonded dimers
in helium and hydrogen clusters. Z. Bacic, H. Jiang
11:00 252. Tunneling chemical reactions of cold molecules in quantum
crystals. T. Momose
11:40 253. Energetic, solvation, and spectroscopy of pure and atomic
doped He clusters. M. Mella, D. Bressanini, G. Morosi, F. Cargnoni,
S. Chiesa, G. Calderoni
Section D
Pennsylvania Convention Center -- 105B
G. M. Nathanson and B. J. Schwartz, Organizers
R. S. Taylor, Presiding
8:20 254. Heterogeneous reactions
of oxides of nitrogen in thin films on surfaces: A key component of boundary
layer chemistry in polluted atmospheres. B. J. Finlayson-Pitts, L.
M. Wingen, K. A. Ramazan
9:00 255. Theoretical studies of the structure and heterogeneous
reactions of stratospheric sulfate aerosols. R. Bianco, S. Wang, J.
T. Hynes
9:40 256. Experimental isotherms of HCl and HBr on H2O ice from
200 to 240 K: Adsorption above the binary melting point. B. F. Hensen,
L. F. Voss, K. R. Wilson, M. K. Dubey, J. M. Robinson
10:00 Intermission.
10:20 257. Mass accommodation of HCl and NH3 on dilute
sulfuric acid solutions. D. R. Hanson
11:00 258. Structure and solvation at the water - supercritical
CO2 interface. P. J. Rossky, K. P. Johnston
11:20 259. Ion pairing of the ionic liquid 1-ethyl-3-methyimidazolium
bis(trifyl)imid (emim tf2n) in low dielectric media. M. M. Hoffman,
J. D. Tubbs
11:40 260. Probing microviscosity and solvation dynamics in alkylammonium
room temperature ionic liquids. A. M. Funston, J. F. Wishart, R. W.
Bird, E. W. Castner Jr.
Section E
Pennsylvania Convention Center -- 106A&B
A. Warshel and L. S. Beese, Organizers
M. F. Goodman, Presiding
8:00 261. Structures and mechanisms
of Nudix hydrolases. A. S. Mildvan, H. F. Azurmendi, Z. Xia, V. Saraswat,
M. A. Massiah, S. B. Gabelli, M. A. Bianchet, P. M. Legler, L. M. Amzel
8:40 262. On DNA replication by the T4 replisome. S. Benkovic
9:20 263. Model for the primordial RNA replicase based on the ribosome.
R. W. Roberts
10:00 Intermission.
10:20 264. Coordinated polymerase trafficking on DNA sliding clamps.
M. E. O'Donnell, P. McInerney, F. J. Lopez de Saro, R. E. Georgescu,
M. F. Goodman
11:00 265. Seeing the mutagenic potential of replication past damaged
bases. T. Ellenberger, Y. Li, L. Brieba, S. Dutta, D. E. Johnson,
C. C. Richardson, L. J. Romano, J. S. Taylor
Section F
Pennsylvania Convention Center -- 103C
S. Hammes-Schiffer and J. H. Jensen, Organizers
V. Guallar, Presiding
8:20 266. ONIOM method and its applications
to modeling of chemical and biological systems. K. Morokuma, T. Vreven,
I. V. Khavrutskii, R. R. Rahim, D. G. Musaev
9:00 267. Combined QM/MM studies on cytochrome P450cam. W. Thiel
9:40 268. Dynamical and structural features of the Aeromonas
proteolytica aminopeptidase active site with emphasis on the role of
second shell ligands: Insights from a quantum/classical (CPMD/MD) molecular
dynamics study. P. Munih, M. L. Klein
10:00 Intermission.
10:20 269. Applications of the flexible effective fragment QM/MM
technique for modeling biomolecular processes. A. Nemukhin, B. Grigorenko,
I. A. Topol, S. K. Burt
11:00 270. QM-MM investigation of chemical reactivity of heme proteins.
M. A. Martν, A. Crespo, L. Capece, D. A. Estrin
11:40 271. Free energies and structures of QM/MM models without simulation
of QM/MM models. R. H. Wood, W. Liu, H. Dong, D. J. Doren
Cosponsored with GEOC
Cosponsored with COMP
Section A
Pennsylvania Convention Center -- 105B
M. Nooijen and K. Szalewicz, Organizers
R. J. Bartlett, Presiding
1:20 272. Explicitly-correlated calculations
of molecular properties and excitation energies. W. Klopper
2:00 273. Approximations in explicitly correlated electronic structure
theory. F. R. Manby, A. J. May
2:30 274. Many-body perturbation theory and coupled-cluster calculations
using Gaussian geminals. W. Cencek, R. Bukowski, K. Szalewicz
3:00 Intermission.
3:20 275. Rational generator in explicitly correlated electronic
structure theory. S. Ten-no
4:00 276. Forum discussion: Prospects and challenges for high accuracy
quantum chemistry methods. B. Jeziorski
Section B
Pennsylvania Convention Center -- 103B
X. S. Xie and T. Ha, Organizers
S. Nie, Organizer, Presiding
1:20 277. FRET and quantum dot probes
of cellular signal transduction. T. Jovin
2:00 278. Following RNA movement in single cells. R. H. Singer,
Y. Shav-tal, X. Darzacq, S. Shenoy
2:40 279. Electrostatically bound protein-lipid rafts. J. C. Weisshaar,
B. Liu, W. Tucker, E. Chapman, T. Liu
3:00 Intermission.
3:20 280. Visualizing the distribution of specific mRNAs in living
cells with molecular beacons. S. Tyagi
4:00 281. Monitoring intracellular gene expression inside single
living cells using molecular b eacons. W. Tan
4:40 282. Sensitive mRNA detection in single living cells. G.
Bao
Section C
Pennsylvania Convention Center -- 103A
Cosponsored with ACS Petroleum Research Fund, ENVR,
and GEOC
K. A. Boering and M. Okumura, Organizers
H. C. Allen, Presiding
1:20 283. New developments in studies
of photochemistry on the surface of ice and snow. P. B. Shepson
2:00 284. Liquid/vapor interface of aqueous salt solutions. R.
J. Saykally
2:40 285. How does chemistry affect gas uptake? Oxygenated organics
and sulfuric acid. R. R. Michelsen, S. J. R. Staton, L. T. Iraci
3:00 Intermission.
3:20 286. Local order and dynamics in supercooled water aerosols.
A. Y. Zasetsky, A. Khalizov, J. J. Sloan
3:40 287. Uptake of nitric acid by ice: Unsaturated surface coverage
at low partial pressures. J. P. Abbatt, M. Ullerstam
4:20 288. Stimulated desorption of cations from pristine and acidic
low-temperature water ice surfaces. J. E. Herring, T. M. Orlando,
A. Aleksandrov
4:40 289. Surfactant control of HCl and HBr uptake into supercooled
sulfuric acid. S. C. Park, S. Glass, J. R. Lawrence, G. M. Nathanson
Section D
Pennsylvania Convention Center -- 102A&B
R. E. Miller and G. Meijer, Organizers
W. C. Stwalley, Presiding
1:20 290. Cold dipolar molecules
and shaped atoms. J. M. Doyle
2:00 291. Towards ultracold chemistry: Manipulating molecules with
electric fields. J. Kόpper
2:40 292. Towards magnetic trapping of atoms with non-zero electronic
orbital angular momentum: Theory. R. Krems
3:00 Intermission.
3:20 293. Slowing heavy, ground-state molecules using an alternating
gradient decelerator. M. R. Tarbutt, H. L. Bethlem, J. J. Hudson, V. L. Ryabov,
V. A. Ryzhov, B. E. Sauer, G. Meijer, E. A. Hinds
4:00 294. Slowing molecules with pulsed optical lattices. P.
F. Barker, A. I. Bishop, R. Fulton, M. N. Shneider
4:40 295. Interactions between polar molecules and alkali metal
atoms. J. M. Hutson, P. Soldan
Section E
Pennsylvania Convention Center -- 107B
A. Wagner and A. Tomlin, Organizers
J. V. Michael, Presiding
1:20 296. PAH formation mechanisms
for aromatic components of solid and liquid fuels. M. J. Wornat
2:00 297. High temperature pathways to poly-aromatic hydrocarbons.
R. P. Lindstedt
2:40 298. X-ray scattering: A new technique to test chemical mechanisms
of particulate nucleation and growth. J. P. Hessler, R. E. Winans
3:00 Intermission.
3:20 299. High temperature kinetics of aromatic soot precursors.
M. Braun-Unkhoff
4:00 300. Detailed chemistry and physics of soot particle formation.
M. Frenklach
4:40 301. Formation of carbonaceous material in combustion conditions.
A. Violi, A. F. Sarofim, G. A. Voth
Section F
Pennsylvania Convention Center -- 106A&B
L. S. Beese, Organizer
A. Warshel, Organizer, Presiding
1:20 302. Structures of mismatch replication
errors and observed in a DNA polymerase. L. S. Beese
1:40 303. Molecular origin of DNA polymerase fidelity. S. H.
Wilson
2:20 304. Active site tightness: Steric effects in DNA replication
and repair. E. T. Kool
3:00 Intermission.
3:20 305. In silico investigation of the binding and chemical
transformation of nucleoside triphosphates by DNA polymerases and adenylyl
cyclases. J. Florian
4:00 306. Unexpected properties of RecA protein required for E.
coli DNA polymerase V-catalyzed SOS mutagenesis. M. F. Goodman,
K. Schlacher, P. Pham, M. M. Cox, R. Woodgate
Section G
Pennsylvania Convention Center -- 103G
S. Hammes-Schiffer and J. H. Jensen, Organizers
Q. Cui, Presiding
1:20 307. Role of vibrational entropy
in enzyme catalysis. G. D. Ruggiero, I. H. Williams
2:00 308. Protein dynamics and its effect on enzyme catalysis. J.
Gao
2:40 309. QM/MM Car-Parrinello molecular dynamics study of selectivity
in a potassium channel. D. Bucher, U. Rothlisberger, L. Guidoni, P.
Carloni
3:00 Intermission.
3:20 310. Reaction path potential for simulation of chemical reactions
in enzymes derived from ab initio QM/MM calculations. W. Yang, Z.
Lu, M. Wang
4:00 311. Quantum effects in protein-RNA interactions: A novel locking
mechanism. V. Guallar
4:40 312. Reversible proton transfer dynamics in bacteriorhodopsin.
Y. S. Lee, M. Krauss
Cosponsored with FUEL
Cosponsored with FUEL
Cosponsored with GEOC
Cosponsored with COMP
Section A
Pennsylvania Convention Center -- Hall D
D. J. Nesbitt, Organizer, Presiding
7:30 - 10:00
313. AEI: In the language of mathematics:
A physical chemist's research retrospective. C. V. Hampton
314. Molecular dynamic simulations of tetra n-butyl ammonium chloride
and water at varying concentrations and temperatures. R. L. Napoleon,
R. J. Wigent, P. B. Moore
315. AEI: Nonadditive ab initio interaction potentials in simulations
of condensed phases. R. Bukowski, K. Szalewicz
316. Estimation of dinitrogen oxide solubility in polar solvents.
S. Perisanu
317. Application of the nuclear-electronic orbital
(NEO) method to hydrogen transfer reactions: Importance of electron-proton
correlation. M. Pak, C. Swalina, S. Hammes-Schiffer
318. Density functional study of organic open-shell triradical 5-dehydro-1,3-quinodimethane.
T. Baruah, R. R. Zope, M. R. Pederson, B. I. Dunlap
319. Ab initio studies of cyclo(L-proline-L-proline) and theoretical
calculation of the UV-CD Spectrum. K. L. Carlson, M. R. Hoffmann,
K. A. Thomasson
320. Quantum Monte Carlo study of nucleic acid base properties. G.
A. Hill Jr., A. C. Kollias, J. Leszczynski, W. A. Lester Jr.
321. A new quantum expression for the thermal rate constant. D.
M. Medvedev, S. K. Gray
322. Direct (Monte Carlo) simulation of chemical reaction systems:
Studies of gas phase detonations. J. B. Anderson, L. N. Long, P. D.
O'Connor
323. Performance of post Hartree-Fock, density functional theory
and quantum Monte Carlo methods for the electronic structure of 3d-block
transition metals. J. A. W. Harkless, A. Gibson
324. Accurately solving the electronic Schrφdinger
equation of small atoms and molecules using the explicitly correlated (r12-)
multi-reference averaged coupled-pair functional (MR-ACPF). R. J. Gdanitz,
W. Cardoen
325. Ab initio investigation of XeI and XeI-. G.
J. Hoffman
326. A fast semiemprical DivCon/Charmm QM/MM approach for biomolecules.
K. M. Merz Jr., X. Zhang
327. AEI: New approach to ab initio molecular dynamics using
atom-centered basis functions . J. M. Herbert, M. Head-Gordon
328. An ab initio study of low-energy electron scattering by NO.
Z. Zhang
329. A theoretical and experimental investigation of the rate determing
step for nitrosamide thermolyses. C. F. Rodriquez, C. Vallee, E. V.
Perez, M. Brantley, R. W. Darbeau
330. Calculated vibrational circular dichroism of nucleic acid oligomers
utilizing DeVoe polarizability theory making use of DFT derived input parameters.
S. D. Ferber
331. A theoretical study of the benzene excimer
using time-dependent density functional theory (TDDFT). J. C. Amicangelo
332. A generalization of Kimball-Overhauser approach to finite inhomogeneous
systems. S. A. Varganov, M. S. Gordon
333. Withdrawn.
334. A theoretical study of potential energy surfaces in the photodissociation
of carbonic dibromide. P. Zhang, K. Morokuma
335. A time-dependent Hartree-Fock approach for studying the electronic
optical response of molecules in intense fields. H. B. Schlegel, X.
Li, S. M. Smith, A. N. Markevitch, D. A. Romanov, R. J. Levis
336. Ab initio and empirical model simulation studies of "neat" liquid.
Y. A. Mantz, H. Gerard, R. Iftimie, G. Martyna, B. Chen
337. Ab initio molecular orbital study of the silsesquioxanes. T.
Kudo, M. S. Gordon
338. Ab initio studies of F(2P), Cl(2P) and Br(2P)-HF Van der Waals
complexes. M. M. Szczesniak, G. Chalasinski, J. Klos
339. AEI: Ab-initio study of excited electronic states of the C3H3
radical. M. Shahu, C. D. Pibel
340. Ab initio studies of the interaction of oxygen with perfect
and defective graphite surfaces. N. Mateljevic, J. C. Tully
341. Ab initio studies on the acidities of carbon acids, I: the cyano
substituted 1,3-cyclopentadienes. L. Chen, B. Burcar, R. E. Brown
342. Application of time-dependent quantum mechanics to electron transport
in molecular junctions. N. Carroll, K. Sohlberg
343. Atomic charges for classical simulations of polar systems. H.
Heinz, U. W. Suter
344. Molecular dynamics simulation of polymer structure using an implicit
solvent quality technique. T. W. Scott
345. Correlation energies in the high density limit. T. K. Whittingham,
K. Burke
346. Analytic gradients for the EOM-SF-CCSD and EOM-EE-CCSD methods:
Theory and applications. T. Wang, S. V. Levchenko, A. I. Krylov
347. Capture, re-dissociation, and vibrational deactivation in the
OH(v) + NO2 ↔ HONO2* → OH(v') + NO2 reaction
system. Y. Liu, J. R. Barker, L. L. Lohr
348. Numerical simulations of 2-D NMR spectra and MR images by parallel
computation. P. S. Lakkaraju, M. Mizuno, W. S. Warren
349. Data-driven approximations in electronic structure
theory. B. G. Janesko, D. Yaron
350. Condensed phase relaxation dynamics: Non-adiabatic
mixed quantum/classical molecular dynamics simulations of photo-excited sodide
(Na―). C. J. Smallwood, M. J. Bedard-Hearn, R. E. Larsen, B. J. Schwartz
351. Controlling the dynamics of molecular systems. F. J. Lin
352. Density matrix renormalization group with localized orbitals.
D. Zgid, M. Nooijen
353. Dissociation of hydrogen fluoride in HF(H2O)7. J. L. Kuo,
M. L. Klein
354. Calculations of intermolecular interaction energies using a perturbational
approach based on density-functional theory. E. Tchoukova, A. J. Misquitta,
K. Szalewicz
355. Domain wall motion study of ferroelectric
crystals using the bond-valence model. Y. H. Shin, V. R. Cooper, I.
Grinberg, A. M. Rappe
356. Can accurate properties of methane clathrates be obtained from
molecular simulations using ab initio force fields? O. Akin-Ojo, K.
Szalewicz
357. Dynamics study of unimolecular decomposition. C. Stopera,
D. Thweatt, M. Page
358. Molecular dynamics calculation of absolute binding free energy:
Aromatic ligands bind to a nonpolar Cavity of T4 Lysozyme. Y. Deng,
B. Roux
359. Effect of excited angular momentum states upon the isomerization
dynamics of DCN. R. C. Mayrhofer
360. Combining variation and diffusion calculations in quantum Monte
Carlo. M. C. Wilson, J. B. Anderson
361. Effective fragment potential method: From molecules to clusters
to the bulk. H. Netzloff, M. S. Gordon
362. Effects of proton donor-acceptor vibrational motion on proton-coupled
electron transfer in solution and proteins. A. V. Soudackov, E. R.
Hatcher, S. Hammes-Schiffer
363. Experimental and computational studies of water glassy polymer
network interactions. H. Zhang, J. Mijovic
364. Detailed balance and equilibrium in mixed quantum-classical dynamics.
P. V. Parandekar, J. C. Tully
365. Molecular dynamics simulations of the two-way junction hairpin
ribozyme. M. M. Rhodes, K. Reblova, J. poner, N. G. Walter
366. First-principles studies of structures and phase transitions
of platinum dioxides. S. Zhuo, K. Sohlberg
367. Group III atomic wires on Si(100)-(2x1) reconstructed surfaces.
D. D. Zorn, M. S. Gordon
368. Heat capacity of gas phase Ag2. M. L. Biolsi, L.
Biolsi, P. M. Holland
369. Efficient real-space configuration interaction method for calculating
ground and excited state multi-electron and spin dynamics in the condensed
phase. R. E. Larsen, B. J. Schwartz
370. Including nuclear quantum effects directly into the calculation
of NMR shielding and spin-spin coupling. C. Swalina, M. Pak, S. Hammes-Schiffer
371. Inclusion of dispersion effect in the MP2 based effective fragment
potential method (EFP1). J. Song, M. S. Gordon
372. Inclusion of dispersion into DFT by optimization of analytic
pseudopotentials. O. A. von Lilienfeld-Toal, I. Tavernelli, U. Rothlisberger,
D. Sebastiani
373. Excited-state density functionals? R. Gaudoin
374. Interfacial characterization of n-octanol and 3-octanol using
molecular dynamic (MD) simulations. P. B. Moore, R. L. Napoleon
375. Explicit solvent TDDFT simulations of anomalous Stokes shift
in substituted [2.2] paracyclophane. A. Masunov, S. Tretiak, J. W.
Hong, G. C. Bazan
376. Extensions of the molecular dynamics with
quantum transitions approach for proton transfer in solution. S. Y. Kim,
S. Hammes-Schiffer
377. Isotope effects with the nuclear-electronic orbital approach.
A. Reyes, S. Hammes-Schiffer
378. AEI: Kinetic Monte Carlo model for graphite slabs exposed in
low-Earth orbit. K. L. Kelly, J. C. Tully
379. Thermochemical and kinetic analysis on decomposition and oxidation
of sulfur hydrocarbons. F. Jin, J. W. Bozzelli, L. Zhu, J. Lee
380. Vibrational couplings in peptide oligomers examined by ab initio
calculations and multidimensional infrared spectral measurements. J. Wang,
C. Fang, Y. Kim, P. H. Axelsen, R. M. Hochstrasser
381. Modeling a pure fluid using lattice fluid theory. S. G. Arturo,
D. E. Knox
382. Vibrational energy relaxation of liquid oxygen or liquid nitrogen
from a semiclassical molecular dynamics. B. J. Ka, Q. Shi, E. Geva
383. Modeling mechanical molecular nanodevices. X. Zheng,
R. Orndorff, K. Sohlberg
384. Molecular dynamics simulations of laser ablation. P. F. Conforti,
Y. G. Yingling, B. J. Garrison
385. Implementation and performance of the modified
Becke-Roussel exchange-correlation functional. A. F. Izmaylov, S.
N. Maximoff, G. E. Scuseria
386. Nitrous oxide formation in UV photolysis of O3/O2/N2
mixtures: A useful testbed for the reaction dynamics involving electronically
excited species. S. S. Prasad
387. Nonorthogonal configuration interaction treatment of density
localization in a model hydrogen tunneling system. J. H. Skone, M.
Pak, S. Hammes-Schiffer
388. Physics behind conformance of microscopic dielectric response
of dipolar solvents to macroscopic continuum model. E. L. Mertz
389. Proton-coupled electron transfer in soybean lipoxygenase. E.
R. Hatcher, A. V. Soudackov, S. Hammes-Schiffer
390. Qualitative and quantitative investigation of aqueous insolubility
using crystal packing simulations. L. A. Deschenes, M. A. Walters,
H. Y. Ando
391. Reaction paths, kinetics and thermochemical properties on reaction
of methylthiol (CH3SH) and dimethylsulfide (CH3SCH3) radicals with O2. F.
Jin, L. Zhu, J. W. Bozzelli
392. Linear scaling multi-proton MSEVB algorithms. F. Wang,
G. A. Voth
393. Relaxation of rotationally hot CN in liquid argon. G. Tao,
R. M. Stratt
394. MAME: Minimal Atomic Multipole Expansion of
molecular fields. E. V. Tsiper, K. Burke
395. Withdrawn.
396. Simulation study of space charge patterns to trap dipoles in
photoconductive film. C. Lee, N. S. Lee, M. Yang, N. Kim
397. Solvent effects in the reaction of peroxynitrite and carbon dioxide.
M. C. Gonzalez Lebrero, D. A. Estrin
398. Molecular properties from the auxiliary density:
Selected applications of deMon 200X. A. Vela
399. Structure and energetics of [B, N, O, H2]: Quantum mechanics
shows multiple minima. C. A. Deakyne, A. K. Corum
400. Nearly degenerate excitations in density functional
theory. F. Zhang, N. T. Maitra, R. J. Cave, K. Burke
401. Structure of protonated water clusters: Finite temperature behavior
and low-energy topologies. J. L. Kuo, M. L. Klein
402. Old technique reapplied to the solution of the Schroedinger.
B. L. Foley
403. Supercritical behavior and pattern formationi
n a weakly heterogeneous chemical model: The fluctuation-driven Oregonator
model for the Belousov-Zhabotinsky reaction. H. M. Hastings, R. J.
Field, S. G. Sobel
404. On memory in time-dependent density functional
theory. N. T. Maitra
405. Temperature dependence of the activation energy of glass dynamics
on a molecular level. A. B. Peet, N. A. Capurso, J. A. Harris, G.
C. Lindo, D. Bingemann
406. Tests of new ab initio potential energy surfaces in rovibrational
energy transfer studies of helium + metal hydride collisions. B. K. Taylor,
J. E. Distefano, R. J. Gates
407. QM/MM approach to treating long-range electrostatics. P.
S. Schaefer, Q. Cui
408. Theoretic study on molecular structure and properties of the
complete series of chlorophenols. J. Han, R. L. Deming, F. M. Tao
409. Photoabsorption vs. photoionization
in the local density approximation. A. Wasserman, N. T. Maitra, K.
Burke
410. QM/MM boundary atoms by variational optimization of analytic
pseudopotentials. O. A. von Lilienfeld-Toal, I. Tavernelli, U. Rothlisberger,
D. Sebastiani
411. Theoretical study of the solvation of fluorine and chlorine
anions by water. D. D. Kemp, M. S. Gordon
412. Thermal activation of bond torsion as the main factor governing
the triplet-triplet energy transfer reaction to flexible molecules. X.
Allonas, J. Lalevee, J. P. Fouassier
413. Quantum mechanical/molecular mechanical (QM/MM)
study of the mechanism of dihydroorotate dehydrogenase. Y. A. Small,
S. Hammes-Schiffer
414. Thermochemical properties and kinetic analysis on intramolecular
hydrogen transfer reactions in n butyl- and n-pentyl- alkyl peroxy and hydroperoxide-alkyl
radicals. L. Zhu, L. M. Kardos, J. W. Bozzelli
415. Thermodynamics of surface vs. interior solvation in halide-water
clusters. D. M. Koch, G. Peslherbe
416. Scalable implementation of analytic gradients
for second order Z-averaged perturbation theory using the distributed data
interface. C. M. Aikens, G. D. Fletcher, M. W. Schmidt, M. S. Gordon
417. Time correlation function theory for the fifth order Raman response.
R. DeVane
418. Withdrawn.
419. Towards a quantitative description of a functional
group interaction using first principles. S. G. Arturo, D. E. Knox
420. Toward formation of Buckminsterfullerene C60 in quantum chemical
molecular dynamics. G. Zheng, S. Irle, M. Elstner, K. Morokuma
421. Simulating fluid phase equilibria from first principles. M.
J. McGrath, J. I. Siepmann, I. F. W. Kuo, C. J. Mundy, J. H. B. VandeVondele,
M. Krack, F. Mohamed, M. Parrinello
422. Treatment of dispersion energy in the general effective fragment
potential (EFP2) method-dynamic polarizabilty. I. Adamovic, M. S.
Gordon
423. Vibrational analysis and intermolecular hydrogen bonding of
N-methylacetamide in the cluster. K. C. Min, S. K. Park, C.
Lee, N. S. Lee
424. Symmetry-adapted perturbation theory approach to intermolecular
interactions based on the density functional theory description of monomers.
R. Podeszwa, A. J. Misquitta, K. Szalewicz
425. Studying biological molecules with quantum
Monte Carlo: Improved scaling. A. Aspuru-Guzik, R. Salomon-Ferrer,
W. A. Lester Jr.
426. Symmetry-adapted perturbation theory with regularized induction
interaction. K. Patkowski, K. Szalewicz, B. Jeziorski
427. The quantum Drude model for many-body polarization and dispersion:
Application to water and xenon. T. W. Whitfield, G. J. Martyna
428. Understanding the singularity structure of the Moeller-Plesset
energy function. D. Z. Goodson, A. V. Sergeev
429. Water pair potential with flexible monomers. G. Murdachaew,
K. Szalewicz
Section B
Pennsylvania Convention Center -- Hall D
D. J. Nesbitt, Organizer, Presiding
7:30 - 10:00
430. AEI: Physical chemistry on the
nanoscale: From single molecules to self-assembled systems. D. E. Barlow
431. Fluorescence lifetime imaging microscope: Single molecule detection
and FRET capability with up to 4 detection channels. F. Koberling,
M. Patting, P. Kapusta, M. Wahl, U. Ortmann, R. Erdmann
432. -systems at the liquid-graphite interface: A scanning tunneling
microscopy study.pAEI:
2-D Self-assembly of cruciform G. M. Florio,
J. E. Klare, C. Nuckolls, G. Flynn
433. Single molecule imaging of raft associated
GPI-anchored receptors using quantum dots. F. Pinaud, X. Michalet,
E. Margeat, H. P. Moore, S. Weiss
434. Withdrawn.
435. Unique gold nanoparticle aggregates as a highly active SERS substrate.
A. Schwartzberg, A. Wolcott, C. E. Talley, T. R. Huser, R. Bogomolni,
T. W. H. van Buuren, J. Z. Zhang
436. Effect of excess electrons on the magnetic structure and the
magnetic anisotropy parameters for the anionic single-molecule magnet Mn12.
K. Park, T. Baruah, M. R. Pederson
437. AEI: Sub-picosecond transient dynamics in gold nanoparticles
encapsulated by a fluorophore-terminated monolayer . T. Gu, J. K. Whitesell,
M. A. Fox
438. Calculations on co-solvents of single-wall carbon nanotubes.
F. Torrens
439. Chain length dependent energy transfer in single PPV derivative
luminescent polymers during photo-bleaching. J. J. Liang, J. D. White,
Y. C. Chen, C. F. Wang, W. Y. Sun, J. H. Hsu, W. Fann
440. AEI: Video-rate confocal imaging of active transport of single
quantum dots in live cells . P. Chen, J. T. Krug II, J. J. Li, X.
S. Xie
441. Charge transport in metal oxides. N. I. Iordanova, K.
M. Rosso, M. Dupuis
442. Determination of single quantum dot kinetic models from photon
trajectories and fluorescence lifetimes using hidden Markov models. J.
Jung, H. Kim, T. C. Messina, J. T. Giurleo, D. S. Talaga
443. Optical and structural properties of colloidal semiconductor
nanocrystals under intense femtosecond laser light. D. H. Son, J.
S. Wittenberg, A. P. Alivisatos
444. Aggregate and single molecule study of oligomers of MEH-PPV
and derivatives. T. Smith, G. A. Sherwood, X. Y. Wang, R. Schmehl,
J. Wildeman, L. A. Peteanu
445. Dynamic behavior of fullerene dimer molecule in carbon nanopeapod:
Molecular dynamic simulation. K. H. Lee, C. H. Lee, E. Osawa, Y. A.
Kim, Y. G. Hwang
446. Effect of surface coating on the self-assembly of cobalt nanoparticles.
C. M. Jones, T. S. Ahmadi
447. Environmental sensing by surface modified CdSe nanocrystals.
Z. Zhao, G. Sirinakis, M. Carpenter, O. Vassiltsova, Y. Sevryugina,
M. A. Petrukhina
448. Growth and characteristics of transition metal nanoparticles
from laser ablation in solution. J. S. Golightly, A. W. Castleman
Jr.
449. Growth and crystallization dynamics of hydrogenated silicon nanoparticles.
H. Vach, Q. Brulin, N. Chaabane, G. Peslherbe
450. In situ structural control of metal nano-structure for strong
surface-enhanced Raman scattering. K. Murakoshi, Y. Sawai
451. Low-pressure OMCVD of InN on TiO2 nanoparticles. J. H. Wang,
M. C. Lin
452. Near field scanning optical microscopy signature of 2,4,6 trinitrotoluene.
L. M. Gomez, S. P. Hernandez, N. Mina, A. Santana, A. LaPointe, S.
Grossman, M. E. Castro
453. New method of making patterned metal thin films on substrates.
Y. Luo, K. K. Caswell, C. J. Orendorff, C. J. Murphy, W. A. Scrivens
454. Novel hybrid materials containing J-aggregates. N. Fomine,
E. Danilov, D. L. Snavely
455. Photochemical growth of silver by near-field enhancement. A.
J. Hallock, P. L. Redmond, L. E. Brus
456. Stark emission spectroscopy of oligomers of MEH-PPV and derivatives.
T. Smith, N. R. Hazelton, J. Wildeman, L. A. Peteanu
457. The ionization threshold of Coumarin 314 adsorbed to NaCl and
Χ-alumina aerosol particles. E. Woods III, S. F. Morris, C. N. Wivagg
458. Thermal activation of molecularly-linked nanoparticle assembly
studied by spectroscopies and AFM. J. Luo, V. W. Jones, L. Han, M.
M. Maye, N. Kariuki, C. I. Zhong
459. Conformational dynamics of single molecule probed by FRET and
electron transfer. W. Goh, J. Guo, T. Lian
460. Time evolution of silver nanoparticle creation using microelectrode
models for silver halide development. M. T. Spitler
461. First-order quantum correlation among photons from a single molecule.
A. Volkmer, F. Jelezko, I. Popa, K. Rebane, J. Wrachtrup
462. Functionalized semiconductor nanocrystals
as selective labels for pathogenic bacteria. M. A. Hahn, T. D. Krauss
463. Inelastic neutron scattering studies of simple porphines. N.
Verdal, P. M. Kozlowski, B. S. Hudson
464. Simulations of the photophysics of phenylacetylene molecular
wires. D. Yaron, L. Liu
465. Measuring fast conformational dynamics of freely diffusing single
molecules. E. Nir, S. Weiss, T. Laurence
466. Simulations of single molecule fluorescence resonance energy
transfer experiments. J. Shang, E. Geva
467. Single molecule sensors of local environment.
K. A. Willets, P. R. Callis, M. He, H. Wang, R. J. Twieg, W. E. Moerner
468. Surface plasmon resonance sensitive surface
enhanced resonance Raman scattering of single Ag nano-aggregates. T. Itoh,
K. Hashimoto, Y. Kikkawa, A. Ikehata, Y. Ozaki
469. Time-resolved multispectral imaging of single molecules. A.
K. Luong, C. C. Gradinaru, D. W. Chandler, C. C. Hayden
470. Two-photon fluorescence microscopy of single-molecule emitters
based on nonlinear optical chromophores. P. J. Schuck, K. A. Willets,
D. P. Fromm, R. J. Twieg, W. E. Moerner
Section C
Pennsylvania Convention Center -- Hall D
D. J. Nesbitt, Organizer, Presiding
7:30 - 10:00
471. Full-dimensional ab initio
potential energy surface and quantum calculations of water dimer. Z. Jin,
X. Huang, B. J. Braams, S. Carter, J. M. Bowman
472. Adaptive laser control of charge localization during dissociative
ionization of polyatomic molecules. A. N. Markevitch, D. A. Romanov,
M. Coughlan, R. J. Levis
473. AEI: Determination of the autoionization lifetime of the singlet
atomic sulfur levels with a tunable vacuum ultraviolet (VUV) radiation. J.
Huang, D. Xu, W. M. Jackson
474. Dissociation dynamics of alkyl phosphines. J. P. Kercher,
T. Baer
475. Advanced flame diagnostics and chemical kinetic modeling. R.
C. Sausa, W. R. Anderson, D. T. Venizelos
476. AEI: Dynamics of the H + CH4 reaction. J. P. Camden,
H. A. Bechtel, D. J. A. Brown, R. N. Zare
477. Charge redistribution on electronic excitation, dipole moments
of 3-Aminophenol in its ground and electronically excited states. J. A.
Reese, T. M. Korter, T. V. Nguyen, D. W. Pratt
478. Classical dynamics analysis of CH5+ on
an ab initio-based potential energy surface. Z. Jin, A. B.
McCoy, B. J. Braams, A. Brown, X. Huang, J. M. Bowman
479. Withdrawn.
480. Collision induced dephasing of a superposition state of highly
excited SO2. M. Zhang, J. Han, P. Liu, J. Ma, H. L. Dai
481. CO(ν) Product state distribution of the C2H +O, O
+ C2H2 and O + HCCO reactions. V. Chikan, B.
Nizamov, S. R. Leone
482. Effects of microsolvation by rare-gas clusters on the vibrational
dynamics of molecules and hydrogen-bonded dimers. Z. Bacic, H. Jiang
483. Collision-induced singlet-triplet crossing and recrossing in
CH2. A. Komissarov, L. Fredriksen, G. E. Hall, T. J. Sears
484. Evaporative cooling of M+(H2O)Ar cluster
ions: An experimental and theoretical investigation. T. D. Vaden,
J. M. Lisy
485. Gas phase spectroscopy of HNO3 in the region 2000 cm-1 to 8500
cm-1. K. J. Feierabend, D. K. Havey, V. Vaida
486. Low-temperature capture of hydrogen isotope diatoms by hydrogen-containing
ions. J. Troe, E. E. Nikitin, I. Litvin
487. Rotational energy transfer in collisions between CO(X1S+, v
= 2, J = 0, 1, 4 and 6) and He at temperatures from 294 to 15 K. I. W.
M. Smith
488. Superfluidity in CH4-doped H2 nanoclusters. C. H. Mak
489. Detailed modeling of the reaction of C2H5
+ O2. A. M. Dean, C. V. Naik, H. H. Cartensen
490. Direct measurement of the energy thresholds to conformational
isomerization in flexible biomolecules. T. S. Zwier, J. R. Clarkson,
A. Shubert, E. Baquero, T. LeGreve
491. Intracavity laser absorption spectroscopy of NiH. L. C. O'Brien,
J. J. O'Brien
492. Deuterium kinetic isotope effects in hydroperoxyl radical formation
from ethyl, n-propyl, and i-propyl + O2 reactions. E. G. Estupiραn,
L. E. Jusinski, S. J. Klippenstein, C. A. Taatjes
493. Jet cooled spectra of 4-(1H-pyrrol-1-yl)benzonitrile (PBN) and
of 1-phenyl-1H-pyrrole (PP): Dual emission of PBN van der Waals clusters
with acetonitrile. L. Belau, Y. Haas
494. Kinetics of OH radical reaction with Anthracene and Phenanthrene.
R. Ananthula, T. Yamada, P. H. Taylor
495. Kinetics of the reaction of OH radical with n-propanol and iso-propanol.
B. Rajakumar, D. C. McCabe, R. K. Talukdar, A. R. Ravishankara
496. Kinetics study of the reaction OH + NO2 + M: Pressure-and
temperature-dependent falloff parameters. S. Valluvadasan, D. B. Milligan,
S. P. Sander
497. Laser-induced fluorescence detection of atmospheric HONO. D.
Tan, A. Hecobian, W. Liao
498. Li2 multiphoton rotational wavepackets: The role of magnetic
states in coherent population transfer. E. A. Torres, X. Dai, E. B.
Lerch, H. Stauffer, S. Gilb, S. R. Leone
499. Measurements of the kinetics of the OH+ acetone and acetone-d6
reactions between 258 and 402 K at low pressure. M. Davis, P. S. Stevens
500. Radiationless decay of excited states in nucleobases through
conical intersections. S. Matsika
501. O-H stretch overtone excitation cross sections for methyl hydroperoxide.
L. M. Haynes, S. Hsieh
502. Effects of reagent vibrational excitation on the Cl + CH4
reaction. H. A. Bechtel, J. P. Camden, Z. H. Kim, D. J. A. Brown,
R. N. Zare
503. Photoelectron imaging spectroscopy of anions and anion clusters.
T. J. Sanford, G. J. Rathbone, D. H. Andrews, W. C. Lineberger
504. Preparation of (N5H2)+ by high energy laser ablation of nitrogen
rich molecules. L. Belau, Y. Haas
505. Transition state theory models of competitive collision-induced
dissociation studies: Relating the gas phase acidities of phenol, H2S
and HCN. K. M. Ervin, L. A. Angel, F. A. Akin
506. Rate coefficients for removal of CN(X2Γ+, ή = 2) from selected
rotational levels between Ni = 0 and 57 in collisions with N2 and C2H2. I.
W. M. Smith, K. M. Hickson, C. M. Sadowski
507. Reaction of OH with acetaldehyde and deuterated acetaldehyde:
Reexamination of the reaction mechanism. T. Yamada, P. H. Taylor,
P. Marshall
508. Half-collision dynamics of elementary combustion reactions and
radicals. R. E. Continetti
509. Relaxation of H2O from its |04> vibrational state in collisions
with H2O, Ar, H2, N2 and O2. I. W. M. Smith, P. W. Barnes, I. R. Sims
510. Investigation of the hydrogen bonded OH-acetylene reactant complex
by OH overtone and asymmetric CH stretch excitation. M. E. Greenslade,
J. B. Davey, M. D. Marshall, M. I. Lester
511. Resonance raman spectroscopy of acetaldehyde. M. R. Wedlock,
E. M. Haas
512. Rotational spectroscopy and nuclear quadrupole hyperfine structure
in six isotopomers of HClN2O. H. O. Leung, W. T. Cashion,
K