DIVISION OF PHYSICAL CHEMISTRY
Final Program
223rd ACS National Meeting
Orlando, Florida
(April 7-11, 2002)

J. C. Hemminger, Program Chair

SUNDAY MORNING

Frontiers in Chemical Dynamics
Photodissociation Dynamics I

8:00 1. High Resolution Photofragment Translational Spectroscopy. M. N. R. Ashfold
8:30 2. Photodissociation dynamics of small hydrocarbon free radicals: The H-atom product channels. J. Zhang, K. Xu, G. Amaral
9:00 3. Photoinitiated reaction dynamics in weakly bound complexes: Theoretical studies of the photodissociation dynamics of HCl dimer. A. B. McCoy, B. M. Auer
9:20 4. Dynamic study of the photolysis of NO2 and SO2 with time-resolved Fourier Transform Infrared emission spectroscopy. Y. Gong, V. Makarov, X. Chen, M. Perez, A. Amador, M. Ortiz-Suarez, N. Morales, B. R. Weiner
9:40 5. Photoionization and -dissociation Dynamics of HCl probed by Velocity-Map Imaging. H. Loock, C. Romanescu, S. Manzhos
10:00 Intermission.
10:20 6. Electronic properties of oriented molecules: nitroaromatics and nucleic acid bases. W. Kong, J. E. Abbott, X. S. Peng, Y. He
10:50 7. Photodissociation dynamics of free radicals and transient species. H. Reisler
11:20 8. State resolved studies of unimolecular dynamics using stimulated emission pumping and velocity map ion imaging. A. Kuczmann, F. Renth, J. Riedel, F. Temps, J. Wei
11:40 9. Quantum beats in the S1 dynamics of glyoxal. I. Chen, C. Chang

Section B

Dynamics and Friction at Submicron Confining Systems

8:20 10. Structural Dynamics at Interfaces and in Nanoconfinements. R. Richert
9:00 11. Ultrafast dynamics and microscopic structure of nanoconfined liquids. J. T. Fourkas, A. Scodinu, B. J. Loughnane
9:40 12. CdSe Nanorods: Optical Properties and Ultrafast Relaxation Dynamics. M. B. Mohamed, S. Link, C. Burda, M. A. El-Sayed
10:00 Intermission.
10:20 13. Order-Disorder Transitions at N-alkane/Solid Interfaces. M. S. Yeganeh
11:00 14. Dynamics in submicron pores and performance of polymer electrolyte fuel cells. S. F. Burlatsky
11:40 15. Changes in the opto-electronic properties of CdSe nanoparticles as their size approaches 1.0 nm C. F. Landes, M. A. El-Sayed

Section C

Structural and Mechanistic Aspects of Amyloid Fibril Formation

Cosponsored with Division of Medicinal Chemistry

8:20 16. Self-Assembly of Abeta(10-35) Fibrils. D. M. Morgan, A. Lakdawala, J. P. Snyder, D. C. Liotta, D. G. Lynn
9:00 17. Kinetics of beta-amyloid self-association. R. M. Murphy, M. P. Pallitto, J. R. Kim, A. Strzelec, L. L. Kiessling
9:40 18. Exploring protein aggregation using simple models: Phase diagram and kinetics. R. I. Dima, D. Thirumalai
10:00 Intermission.
10:20 19. The [URE3] prion of yeast is a heritable amyloidosis. R. B. Wickner, H. K. Edskes, B. T. Roberts, M. M. Pierce, U. Baxa, E. Ross, A. Brachmann, V. V. Speransky, A. C. Steven
11:00 20. Understanding and preventing the misfolding associated with transthyretin amyloid diseases. J. W. Kelly
11:40 21. Probing the structure of amyloid fibrils with solid state NMR. R. Tycko

Section D

Organic and Molecular Electronics
Organic Electronic Materials

8:20 22. Molecule-based opto-electronics: Self-assembly approaches to understanding organic LED response. T. J. Marks
9:00 23. New molecular electron-transport materials for light-emitting devices. M. R. Bryce
9:20 24. Photophysical characterization of an oligoaminofluorene derivative. K. D. Belfield, M. V. Bondar, A. R. Morales, O. V. Przhonska
9:40 25. Synthesis and application of a novel pentacene precursor in thin film transistors. A. Afzali, C. D. Dimitrakopoulos, T. L. Breen, T. O. Graham, K. R. Maxcy
10:00 Intermission.
10:20 26. Solution deposition and multifunctionality of organic field-effect transistors. H. E. Katz, A. Dodabalapur, T. Someya, B. Crone, X. M. Hong
11:00 27. Highly Stable Oligofluoren-thiophene Derivertives Based TFT. H. Meng, Z. Bao, A. J. Lovinger, B. Wang
11:20 28. Organic-inorganic perovskite semiconductors: Chemistry, properties, and device applications D. B. Mitzi, D. R. Medeiros, C. D. Dimitrakopoulos, P. R. L. Malenfant, L. L. Kosbar, Z. Xu, P. W. DeHaven
12:00 29. Ultrafast photoinduced electron transfer from conjugated polymers to inorganic semiconductor nanoparticles. N. A. Anderson, X. Ai, T. Lian

Section E

Forces in Biology

8:20 30. Dissecting ligand-receptor bonds with a laminar flow chamber. P. Bongrand, A. Pierres, A. M. Benoliel
9:00 31. Kinetic and mechanical properties of P-selectin/PSGL-1 bonds measured by AFM. C. Zhu
9:40 32. Measuring polysaccharide-induced forces from bacterial extracellular capsule. J. Prince, R. Dickinson
10:00 Intermission.
10:20 33. Dynamics of Polymer-Tethered Ligand-Receptor Bond Formation. T. L. Kuhl, C. Jeppesen, J. Wong, J. Israelachvili, C. Marques, S. Zalipsky, N. Mullah
11:00 34. Pattern formation at intermembrane junctions: Cell signaling and recognition. J. T. Groves
11:20 35. Direct measurements of forces between the adhesion proteins CD2 and CD48. B. Zhu, E. Davies, A. van der Merwe, D. Leckband
11:40 36. Controlling and measuring local composition and properties in lipid bilayer membranes. P. S.Weiss, T. G. D'Onofrio

Section F

Modern Aspects of Structure Function Correlations of Biomolecules: Phosphoryl and Nucleotidyl Transfer Reactions
GTPases

8:40 37. Models for biological phosphoryl transfer: From very, very slow to very fast N. H. Williams
9:20 38. Diverse Mechanims for GTP Hydrolysis by GTP-binding proteins. A. Wittinghofer
10:00 Intermission.
10:20 39. GTPase mechanism of Ras studied by time-resolved FTIR spectroscopy. K. Gerwert
10:50 40. Kinetic barriers to GTP hydrolysis by heterotrimeric G proteins. C. Thomas, Y. Wang, D. E. Coleman, X. Du, S. R. Sprang
11:20 41. How Does GAP Catalyze the GTPase Reaction of Ras? A. Warshel, J. Villà, T. glennon

Section G

Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics and Catalysis
Homogeneous Catalysis

8:00 42. Density functional studies of zeolite-catalyzed hydrocarbon formation. G. Fitzgerald, J. Andzelm, K. Reindel, N. Govind
8:40 43. Modeling homogenous catalyses by organometallic compounds using the density functional and< ONIOM methods. K. Morokuma
9:20 44. DFT and stochastic studies on the influence of the catalyst structure and the reaction conditions on the polyolefin microstructure. A. Michalak, T. Ziegler
9:40 Intermission.
10:00 45. Carbon-hydrogen bond activation by Iridium(III): oxidative-addition vs. sigma-bond metathesis and catalytic vs. non-catalytic alkane dehydrogenation M. B. Hall, H. Fan, S. Li, S. Niu
10:40 46. Theoretical modeling of catalysts: a real challenge for performing industrial processes. I. L. Fragalà
11:20 47. Modeling with kinetic accuracy? A. K. Rappe, O. G. Polyakov

Chemistry and the Environment in the 21st Century
Tutorial/Overview: Bioinorganic, Catalytic, and Interfacial Aspects of Environmental Molecular Science

Cosponsored with Division of Inorganic Chemistry

Recent Advances in Electron Correlation Methodology
Coupled Cluster and Configuration Interaction Methods

Cosponsored with Division of Computers in Chemistry

SUNDAY AFTERNOON

Frontiers in Chemical Dynamics
Photodissociation Dynamics II

1:00 48. Controlling the competition between adiabatic and nonadiabatic dissociation of vibrationally excited molecules. A. Bach, J. M. Hutchison, R. J. Holiday, F. F. Crim
1:30 49. Singlet-triplet interactions on the potential energy surfaces of HOCl and HOBr. K. A. Peterson
2:00 50. Measurement of photofragment polarization: Interference effects in state-selected polyatomic molecules. T. P. Rakitzis, T. N. Kitsopoulos, M. Janssen, A. van den Brom
2:20 51. Extracting femtosecond reaction times from phase-shift measurements. D. A. Baugh, E. A. Torres
2:40 52. Dynamical corrections to statistical product distributions in the unimolecular dissociation of CH2CO. G. E. Hall, X. Liu, A. Lin, A. G. Suits
3:00 Intermission.
3:20 53. Fragment Correlations in Barrierless Unimolecular Reactions. S. W. North, W. S. McGivern
3:50 54. Exploring reaction coordinates through infrared spectroscopy and photo-initiated dynamics of OH reactant complexes. M. I. Lester
4:20 55. Imaging the dissociation of acetone and dicyclopropyl ketone at 193 nm. B. F. Parsons, S. M. Clegg, D. L. Osborn, S. J. Klippenstein, D. W. Chandler
4:40 56. Photodissociation dynamics with Velocity Map Imaging (VELMI). A. L. Van Wyngarden, M. J. Perri, D. S. Peterka, K. A. Boering, M. Ahmed

Section B

Dynamics and Friction at Submicron Confining Systems

1:40 57. Effects on friction of adsorbed molecules at an interface: how they modify static and dry friction. J. B. Sokoloff, C. Daly, J. Zhang
2:20 58. Atomistic mechanisms of friction due to confined fluids. M. H. Müser
3:00 Intermission.
3:20 59. Friction and Fatigue at the Nanoscale. S. J. Putterman, R. Budakian
4:00 60. Nanotribological Studies of Molecularly Thick Films Using Atomic Force Microscopy. B. Bhushan, H. Liu
4:40 61. Iterated Conformal Maps and Pinning in Stick-Slip Dynamics. H. G. E. Hentschel
5:20 62. Nano adhesion of elastic bodies: Roughness and temperature effects. S. Zilberman, B. Persson

Section C

Structural and Mechanistic Aspects of Amyloid Fibril Formation

Cosponsored with Division of Medicinal Chemistry

1:40 63. Using cryo-electron microscopy and fibre diffraction to examine amyloid fibril structure. L. C. Serpell, O. S. Makin
2:20 64. Increasing the amphiphilicity of an amyloidgenic peptide changes the b-strand orientation in the fibril from antiparallel to parallel. D. J. Gordon, R. Tycko, S. C. Meredith
3:00 Intermission.
3:20 65. Unraveling the inextricable: Early events in Ab folding and assembly. D. B. Teplow
4:00 66. Solution NMR Studies Reveal Distinct Mechanisms of Amyloidosis for the Ab(1-40) and Ab(1-42). M. G. Zagorski, L. Hou
4:40 67. Molecular dynamics simulation of aggregates of Aß16-22 peptide of ß-amyloid in water. K. J. Oh, M. L. Klein

Section D

Organic and Molecular Electronics
Organic Thin Film Transistors and Circuits

1:20 68. What makes a thin film transistor "good": Beyond saturation mobility. P. S. Andry, C. D. Dimitrakopoulos, F. R. Libsch
2:00 69. Organic thin film electronics - electronics anywhere. T. N. Jackson
2:40 70. Molecular dynamics simulations of surface mounted dipolar rotors. D. Horinek, J. Michl
3:00 Intermission.
3:20 71. Direct printing of polymer transistor circuits. H. Sirringhaus
4:00 72. Printing techniques and new materials for flexible circuits. J. A. Rogers

Section E

Forces in Biology

1:40 73. Investigating the mechanochemistry of immunoglobulin, fibronectin and ATPase by steered

molecular dynamics K. Schulten
2:20 74. Shear-regulated surface adhesion of the bacterial adhesin film H. V. Vogel, W. Thomas, E. Trintchina, E. Sokurenko
3:00 Intermission.
3:20 75. Stretching single molecules into novel conformations using the atomic force microscope. J. Fernandez, M. Carrion-Vasquez, H. Li, A. Oberhauser, P. Marszalek
4:00 76. Imaging and manipulation of biological structures with the atomic force microscope. D. Fodiadis, A. Engel
4:40 77. Computational studies of chaperonin-mediated protein folding. G. Stan, D. Thirumalai, B. R. Brooks

Section F

Modern Aspects of Structure Function Correlations of Biomolecules: Phosphoryl and Nucleotidyl Transfer Reactions
Kinases and phosphatases

1:15 78. Structural insights into the regulation and cellular localization of Src-family tyrosine kinases Lck and Fyn. M. J. Eck
1:55 79. Substrate processing in protein kinases. J. A. Adams
2:35 80. Are phosphorothioates valid mechanistic probes for enzymatic phosphoryl transfer? A. C. Hengge, I. E. Catrina
3:05 Intermission.
3:20 81. Novel binding sites on MAP kinases activator- and substrate-derived peptides and inhibitors. E. J. Goldsmith, C. Chang, R. Akella
4:00 82. Mechanism, specificity and inhibition of nucleotide kinases R. Goody, J. Reinstein, I. Schlichting
4:40 83. Computational modelling of protein tyrosine phosphatase reactions. J. �qvist, K. Kolmodin

Section G

Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics and Catalysis
Heterogeneous Catalysis I

1:40 84. Identification and analysis of reaction pathways for catalyzed processes using Density Functional Theory. A. T. Bell
2:20 85. Heterogenous reactions on stratospheric ice and sulfate aerosols. J. T. Hynes, R. Bianco, A. Morita
3:00 Intermission.
3:20 86. From first principles to catalytic turnover: Understanding NOx lean burn. M. Neurock, Q. Ge, D. Mei, J. Dong, L. Kieken, J. J. Lerou
4:00 87. What can thermodynamics teach us about lean NOx aftertreatment? W. F. Schneider, C. T. Goralski Jr.
4:40 88. An embedding approach to surface reactions on multicomponent metal/metal oxide catalysts. S. A.

French, A. A. Sokol, S. T. Bromley, C. R. A. Catlow, S. C. Rogers, F. King, P. Sherwood

Chemistry and the Environment in the 21st Century
Environmental Bioinorganic Chemistry

Cosponsored with Division of Inorganic Chemistry

Recent Advances in Electron Correlation Methodology
Advanced Ab Initio Methodology

Cosponsored with Division of Computers in Chemistry

MONDAY MORNING

Section A

Frontiers in Chemical Dynamics
Scattering at Interfaces

8:00 89. Low energy helium atom reflectivity as a tool for the study of chemical dynamics at the gas-solid interface. G. Scoles
8:30 90. Eigenstate-resolved studies of gas-surface reaction dynamics. A. L. Utz, R. R. Smith, C. L. DiCologero, L. B. F. Juurlink, D. Killelea, D. DelSesto
9:00 91. Reactive scattering of state-selected Br2+ on Pt(111). M. Maazouz, P. Maazouz, D. C. Jacobs
9:20 92. Classical and quantum studies of H atoms reacting with Cl adsorbed on a Au(111) surface. J. G. Quattrucci, B. Jackson, D. Lemoine
9:40 93. Photoinduced dynamics of Cl3 radical-molecule complex prepared and studied at LiF(001) surface. S. A. Raspopov, N. S. -. Sze, F. Y. Naumkin, J. B. Giorgi, J. C. Polanyi
10:00 Intermission.
10:20 94. Chemical reactions at surfaces: New insights from first-principles molecular dynamics. N. Marzari, R. Car
10:50 95. Chemistry with stretched molecules: vibrational promotion of electron transfer. A. Wodtke
11:20 96. Reactive scattering of O2+ on ion-oxidized Si(001). X. Qin, T. Tzvetkov, D. C. Jacobs

Section B

Dynamics and Friction at Submicron Confining Systems

8:20 97. Advanced High Performance Scientific Computing at the Oak Ridge National Laboratory. T. Zacharia
9:00 98. Control of friction by shear induced phase transitions. M. Urbakh, O. K. Dudko, A. E. Filippov, J. Klafter
9:40 99. From a microscopic description of friction to phenomenology: new regimes of motion. J. Klafter, A. E. Filippov, M. Urbakh
10:00 Intermission.
10:20 100. Structure, dynamics and rheology of lubricants confined by atomically rough surfaces U. Landman, J. Gao, W. D. Luedtke
11:00 101. Normal, inverted and chaotic stick-slip: Effect of load/pressure, sliding velocity and shearing distance on a hydrocarbon lubricated system J. Israelachvili, D. Gourdon
11:40 102. Using small vibrations to control friction at the nanoscale. Y. Braiman, V. Protopopescu

Section C

Structural and Mechanistic Aspects of Amyloid Fibril Formation

Cosponsored with Division of Medicinal Chemistry

8:00 103. Structure and dynamics of prion and doppel proteins. H. J. Dyson, P. E. Wright, H. Mo, J. H. Viles
8:40 104. Probing the plasticity of helices in prion proteins using NMR structures and sequence analysis. D. Thirumalai
9:20 105. NMR studies of TTR and PrP peptides - looking at the beginning and the end of amyloid formation. D. Wemmer, K. Lim, T. Nguyen, S. Damo, H. Ball, K. Liu, J. Kelly, F. Cohen, S. Prusiner
10:00 Intermission.
10:20 106. Structural Insights: Prion replication and therapeutic discovery. F. E. Cohen
11:00 107. Structural studies of insulin fibrils. M. A. Weiss, A. Petkova, Z. Wan, Y. Chu, S. Nakagawa, J. Dong, P. Carey, P. G. Katsoyannis, R. Tycko
11:40 108. Three-dimensional domain swapping in the folded and molten-globule states of cystatins, an< amyloid-forming structural superfamily R. Staniforth, S. Giannini, L. Higgins, J. Waltho

Section D

Organic and Molecular Electronics
Manipulation and Characterization of Zero- and One-Dimensional Molecular Systems

8:20 109. Carbon nanotube electronics. P. Avouris, V. Derycke, R. Martel, J. Appenzeller
9:00 110. Transport and scanned probe investigation of chemical nanostructures. H. Park
9:40 111. Correlating conformation and luminescence in single oligophenylenevinylene molecules. S. K. Buratto, M. A. Summers, M. R. Robinson, P. R. Kemper, J. Bushnell, G. C. Bazan, M. T. Bowers
10:00 Intermission.
10:20 112. Y-shaped Carbon Nanotube for Molecular Electronics. J. Xu
11:00 113. Field-induced electroluminescence from single Agn molecules. T. Lee, L. A. Peyser, J. Gonzalez, R. M. Dickson
11:40 114. Single molecule spectroscopy of interfacial electron transfer. D. M. Adams, M. Holman, B. J. Gross, K. T. Nguyen

Section E

Forces in Biology

9:00 115. Mechanical force in the dynamics of RNA polymerase. N. R. Forde, D. Izhaky, G. Woodcock, G. J. L. Wuite, C. Bustamante
9:40 116. Measuring single adhesion molecule binding and folding forces of proteins. G. C. Walker
10:00 Intermission.
10:20 117. Mechanical control of the pyranose ring conformations by single molecule AFM. P. Marszalek
11:00 118. Stability and conformational entropy of thermophilic and mesophilic proteins. K. L. Bren, E. F. Karan, B. S. Russell, L. Zhong
11:20 119. Single molecule mechanochemistry---force spectroscopy on polysaccharides. Q. Xu, S. Cui, C. Wang, X. Zhang
11:40 120. Water: Theory and modeling. S. B. Rempe, L. J. D. Frink

Section F

Modern Aspects of Structure Function Correlations of Biomolecules: Phosphoryl and Nucleotidyl Transfer Reactions
RNA and DNA hydrolysis

8:40 121. Metal ion coordination by domain V of the group II intron contributes to catalysis. P. M. Gordon, J. A. Piccirilli
9:20 122. A pH-dependent conformational change, rather than the chemical step, appears to be rate-limiting in the hammerhead ribozyme self-cleavage reaction W. Scott
10:00 Intermission.
10:20 123. Structural basis for RNA folding and catalysis. J. A. Doudna
11:00 124. Ribonuclease A: From model system to cancer chemotherapeutic. R. T. Raines
11:40 125. Structural pathways of phosphoryl transfer in type II restriction endonucleases. J. J. Perona, N. C. Horton

Section G

Chemistry and the Environment in the 21st Century: Environmental Chemistry at Interfaces
Molecular chemistry on iron oxide surfaces

Cosponsored with Division of Colloid and Surface Chemistry, Division of Environmental Chemistry, and Division of Inorganic Chemistry

8:20 126. Spectroscopic Characterization of Speciation and Chemistry on Mineral Surfaces. G. E. Brown Jr., G. A. Parks, A. S. Templeton, T. Kendelewicz, T. P. Trainor
9:00 127. Properties of iron oxide surfaces. V. E. Henrich
9:40 Intermission.
10:20 128. Dramatic cooperative effects in the chemisorption of NOx on oxide surfaces. W. F. Schneider, K. C. Hass, M. Miletic, J. L. Gland
10:40 129. Quantum Chemical Modeling of Iron Oxide Surfaces. R. A. Friesner
11:20 130. How important is the interaction between arsenic and hydrous ferric oxide (HFO) in natural and anthropogenic systems? T. Pichler

Recent Advances in Electron Correlation Methodology
Density Functional Theory

Cosponsored with Division of Computers in Chemistry

MONDAY AFTERNOON

Section A

Frontiers in Chemical Dynamics
Photoionization and Photodetachment Dynamics I

1:00 131. Photodetachment probes of molecular rearrangement dynamics. W. C. Lineberger, F. Muntean, M. S. Taylor, D. Andrews, A. J. Gianola
1:30 132. Photoelectron spectroscopic studies of metal cluster anions. D. G. Leopold
2:00 133. On the role of dispersion interactions in the binding of electrons to water clusters. K. D. Jordan, F. Wang
2:20 134. Semi-empirical characterization of Herschbach anion Morse potential energy curves. E. S. Chen, E. C. M. Chen
2:40 135. Rydberg electron wavepacket dynamics in a molecule: How important is the core. R. A. L. Smith, H. H. Fielding
3:00 Intermission.
3:20 136. Vibrational photoactivation of ion-molecule reactions from cold entrance channel complexes. M. A. Johnson
3:50 137. Chemical dynamics in anion clusters. D. M. Neumark
4:20 138. Rotationally-resolved ion pair imaging of CH3+. A. G. Suits, X. Liu, R. L. Gross, D. Townsend, M. Minitti
4:40 139. Photoelectron imaging spectroscopy of negative ions. A. Sanov, E. Surber

Section B

Dynamics and Friction at Submicron Confining Systems

1:40 140. Using molecular simulation to explore structure-property relationships for lubricant components. P. A. Gordon
2:20 141. Nanolubrication: the arts and sciences of surface property control and measurements. S. Hsu
3:00 Intermission.
3:20 142. Friction at electrified interfaces of nanometer objects. T. Thundat
4:00 143. Effective Hamiltonian for nanoscale lubricant layers. H. Matsukawa
4:40 144. Nanomechanics of Biomolecular Interactions. A. Majumdar
5:20 145. Dynamics of ultrathin polymer films in supercritical carbon dioxide. T. Koga, Y. Seo, X. Hu, K. Shin, Y. Zhang, M. H. Rafailovich, J. C. Sokolov, B. Chu, S. K. Satija

Section C

Structural and Mechanistic Aspects of Amyloid Fibril Formation

Cosponsored with Division of Medicinal Chemistry

1:40 146. Comparative studies of the cellular form of mammalian and non-mammalian prion proteins. K. Wüthrich
2:20 147. Protein Fibrillization and Parkinson's Disease. P. T. Lansbury Jr., T. Ding, H. Lashuel, J. Rochet
3:00 Intermission.
3:20 148. Biophysical studies of amyloid formation by Islet Amyloid Polypeptide. D. P. Raleigh, M. R. Nilsson, M. E. Driscoll Jr., S. M. Tracz, D. Moriarty
4:00 149. Beta-sheet and fiber formation in simple model systems. L. Regan
4:40 150. Solid state NMR spectroscopy of amyloid fibrils formed by transthyretin 105-115. C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, J. Zurdo, C. M. Dobson, R. G. Griffin

Section D

Organic and Molecular Electronics
Synthesis and Assembly of Molecular Structures and Devices

1:40 151. Constructing a Computer from Molecular Components. J. M. Tour
2:20 152. Molecular-scale transistors. H. Schön, Z. Bao, H. Meng
3:00 Intermission.
3:20 153. Molecular-Scale Organic Transistors and Nanopatterning Using Self-Assembled Monolayers. Z. Bao, H. Schon, H. Meng, J. Zheng, J. Slusky
3:40 154. Layer-by-layer growth of thin films of metal-metal bonded complexes. C. Lin, C. R. Kagan
4:00 155. Synthesis and assembly of nanowires for molecular electronics. J. K. N. Mbindyo, N. I. Kovtyukhova, B. Razavi, I. Kratochvilova, S. K. St. Angelo, T. S. Mayer, T. N. Jackson, T. E. Mallouk
4:40 156. Diruthenium poly-ynyl compounds as building blocks for molecular electronic wires. T. Ren, G. Xu
5:00 157. AFM lithography Using p-n Junction between Organic Resists and Si. H. Lee, N. H. Lee, H. Lee

Section E

Modern Aspects of Structure Function Correlations of Biomolecules: Enzyme Action

Section F

Modern Aspects of Structure Function Correlations of Biomolecules: Phosphoryl and Nucleotidyl Transfer Reactions
DNA polymerases

1:20 163. Studies on phosphate hydrolysis in aqueous and protein environments. S. K. Burt, Y. G. Abashkin, Y. Wang, I. A. Topol
1:50 164. On the mechanism of base recognition for incoming nucleotide in the DNA polymerase b active site. S. H. Wilson
2:30 165. Structure and mechanism of a DNA polymerase which recognizes five base pairs. M. Tsai, A. K. Showalter, I. L. Byeon, M. Su
3:10 Intermission.
3:25 166. Crystal structure of a Y-family DNA polymerase in action: a mechanism for error-prone and lesion-bypass replication. H. Ling, F. Boudsocq, R. Woodgate, W. Yang
3:55 167. Structural examination of a template-independent RNA polymerase. S. Doublié, G. Martin, W. Keller
4:35 168. Computer simulations of the replication fidelity of DNA polymerase T7. J. Flori?n, M. F. Goodman, A. Warshel

Section G

Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics and Catalysis
Heterogeneous Catalysis II

1:40 169. Kinetics of the hydroisomerization reaction and the mechanism of selective toluene alkylation. R. A. van Santen
2:20 170. Quantification of reactive sites in zeolitic and transition metal catalysts via first-principles. B. Trout, X. Lin, C. Lo, K. C. Hass, W. F. Schneider
3:00 Intermission.
3:20 171. From structural features through electronic structure to catalytic activity: small clusters and infinite slabs of MgO. M. S. Gutowski
3:40 172. Predicting intermediates and transition structures of elementary reactions in zeolites by ab initio methods. J. Sauer, M. Sierka, L. A. Clark
4:20 173. Intermolecular interactions at surfaces: oxidation on rhodium and thiols on gold. Y. Yourdshahyan, E. J. Walter, A. M. Rappe
5:00 174. Proton siting in zeolites: A full quantum embedded cluster study. J. P. Lewis, P. Treesukol, H. Nguyen, P. Khongpracha, T. N. Truong, J. Limtrakul

Chemistry and the Environment in the 21st Century
Bioinorganic, Catalytic and Interfacial Aspects of Environmental Iron Chemistry

Cosponsored with Division of Inorganic Chemistry

Recent Advances in Electron Correlation Methodology
Density Functional Theory

Cosponsored with Division of Computers in Chemistry

MONDAY EVENING

Sci-Mix

8:00 - 10:00

277, 278, 279, 282, 283, 288, 289, 291, 293, 297, 308, 311, 312, 314, 315, 318, 319, 323, 324, 330, 332, 334-335, 337, 339, 341, 342, 343, 345, 347, 349, 351, 363, 365, 366, 368, 370, 374, 377, 381, 386, 408, 412, 416, 423, 426, 435, 439, 443, 445.

Chemistry and the Environment in the 21st Century: Environmental Catalysis
Poster Session

Cosponsored with Division of Colloid and Surface Chemistry

TUESDAY MORNING

Section A

Frontiers in Chemical Dynamics
Photoionization and Photodetachment Dynamics II

8:00 175. Femtosecond Nonadiabatic Dynamics in Polyatomic Molecules. A. Stolow, J. G. Underwood, T. Schultz, J. P. Shaffer
8:30 176. Femtosecond time-resolved photoelectron/photoion coincidence imaging. C. C. Hayden
9:00 177. Applications of threshold ion-pair production spectrscopy. J. W. Hepburn, Q. Hu
9:30 178. Photodetachment coincidence imaging studies of alkoxy radical energetics and Dynamics. R. E. Continetti, L. S. Alconcel
10:00 179. Electron diffraction and photoelectron studies of the electrocyclic ring opening reaction of 1,3-cyclohexadiene P. M. Weber, N. Kuthirummal, R. C. Dudek, C. L. Evans, W. Cheng, J. D. Cardoza, J. L. Gosselin
10:20 Intermission.

Section B

Award Symposium in Physical Chemistry

Section C

Modern Aspects of Structure Function Correlations of Biomolecules: Electrostatic Aspects

Section D

Organic and Molecular Electronics
Understanding the Properties of Molecules and Molecule-Metal Contacts

8:00 188. Placing, connecting, measuring and controlling molecular electronics P. S. Weiss
8:40 189. Fabrication and characterization of nanoscopic molecular junctions. C. D. Frisbie
9:20 190. XCharge Injection and Transport at Molecular/electrode Interfaces. M. ratner, V. mujica
10:00 191. Investigating the role of the metal-molecule contact in molecular electronics. J. G. Kushmerick,

D. B. Holt, J. Naciri, J. C. Yang, M. H. Moore, R. Shashidhar
10:20 Intermission.

Section E

Modern Aspects of Structure Function Correlations of Biomolecules: Enzyme Action

8:40 192. Benchmark reactions for assessing contributions to catalysis by the structural elements of enzymes and substrates. R. Wolfenden
9:20 193. Mapping the transition state for general acid-base catalysis of a serine protease. C. J. Murray, R. R. Bott, G. Chan, A. G. Day, G. Ganshaw, C. Y. Hsia, B. Domingo
10:00 Intermission.

Section F

Modern Aspects of Structure Function Correlations of Biomolecules: Phosphoryl and Nucleotidyl Transfer Reactions
miscelaneous

8:20 194. Chemo-mechanical coordination of DNA base excision and double strand break repair processes: funneling nucleotide binding into conformational control. J. A. Tainer
9:00 195. Role of DNA Flexibility in Damage Recognition. R. Osman, E. Seibert, G. Deikus, M. J. Fuxreiter, J. B. A. Ross
9:40 196. Structural and functional analyses of phosphotriesterase from Pseudomonas diminuta. H. M. Holden, F. M. Raushel
10:20 Intermission.

Recent Advances in Electron Correlation Methodology
Basis Sets and CBS Limits

Cosponsored with Division of Computers in Chemistry

Chemistry and the Environment in the 21st Century: Environmental Catalysis
The Production of Chemicals

Cosponsored with Division of Colloid and Surface Chemistry

TUESDAY AFTERNOON

Award Symposium in Physical Chemistry

1:20 197. Award Address (Peter Debye Award in Physical Chemistry, sponsored by E. I du Pont de Nemours & Company). Funny things happened to our beams on the way to the bolometer G. Scoles
2:00 198. Award Address (ACS Award in Theoretical Chemistry, sponsored by IBM Corporation). Chemical concepts and quantum chemistry K. Ruedenberg
2:40 199. Award Address (Francis P. Garvan-John M. Olin Medal, sponsored by Francis P. Garvan-John M.< Olin Medal Edowment). Echoes from Photosynthesis M. C. Thurnauer
3:20 Intermission.
3:40 200. Award Address (Joel Henry Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids, sponsored by ExxonMobil Research and Engineering Company and ExxonMobil Chemical Company). Polarizable force fields for water and and biomolecules B. J. Berne
4:20 201. Award Address (Irving Langmuir Award in Chemical Physics, sponsored by The General Electric Fund and the General Electric Corporate Research and Development Center). Size and shape dependent properties of matter confined to the nanometer size M. A. El-Sayed

WEDNESDAY MORNING

Section A

Frontiers in Chemical Dynamics
Spectroscopy and Dynamics of Gas-Phase Metallic Species

8:20 202. Velocity-map imaging of ionic products from Co+ + Alkane Reactions. J. C. Weisshaar
8:50 203. Infrared photodissociation spectroscopy of transition metal ion complexes in the gas phase. M. A. Duncan
9:20 204. Reactions of neutral transition metal atoms with small molecules: Dynamics of C-H and C-C activation. R. Z. Hinrichs, J. J. Schroden, H. F. Davis
9:40 205. Gas-phase transition-metal ion complexes: optical spectroscopy and ab initio computation. P. J. Brucat
10:00 Intermission.
10:20 206. Determining the structure of metal atom-containing complexes using anion photoelectron spectroscopy and density functional theory calculations. C. C. Jarrold, V. D. Moravec, B. Chatterjee
10:50 207. Spectroscopy of intermediates in the conversion of methane to methanol by FeO+. R. B. Metz

Section B

Dynamics and Friction at Submicron Confining Systems

8:20 208. Thin films in wetting dynamics. M. Cachile, A. Cazabat
9:00 209. Creep of liquids in single-file nanopores. G. Oshanin
9:40 210. Ultrafast vibrational sum frequency generation spectroscopy of lubricants. J. Patterson, A. Lagoutchev, S. Wang, D. D. Dlott
10:00 Intermission.
10:20 211. Probing dynamics of embedded fluid in mesoscopic confined(ing) materials. P. Levitz
11:00 212. Probing of anomalous transport processes in porous media by NMR techniques. R. Kimmich
11:40 213. Nonclassical dynamics of reactions occurring in disordered media with geometric constraint. J. Sung, S. Lee, R. J. Silbey

Section C

Modern Aspects of Structure Function Correlations of Biomolecules: Electrostatic Aspects

8:20 214. Crystallographic Studies of Bacteriorhodopsin and its Proton Transport Mechanism. J. K. Lanyi
9:00 215. Mechanisms of dielectric relaxation in proteins: insights from mutants with buried ionizable residues. E. E. Lattman, C. A. Fitch, D. A. Karp, A. G. Gittis, B. Garcia-Moreno E
9:20 216. Synthetic cytochrome b: Computer modeling and evaluation of redox potentials. E. W. Knapp, D. M. Popovic, S. D. Zaric
10:00 Intermission.
10:20 217. Electrostatics, electron tunneling, and energy transduction in biomolecules D. N. Beratan
11:00 218. Contrasting influence of electrostatics on the electron transfer between cytochrome f and plastocyanin in vitro vs. in vivo G. M. Soriano, M. Ponamarev, R. Piskorowski, W. A. Cramer
11:20 219. Using hybrid continuum electrostatics-molecular mechanics methods to study electron and proton transfers in proteins. M. R. Gunner

Section D

Chemistry and the Environment in the 21st Century: Environmental Chemistry at Interfaces
The role of water and salt in molecular chemistry on surfaces

Cosponsored with Division of Colloid and Surface Chemistry, Division of Environmental Chemistry, and Division of Inorganic Chemistry

8:20 220. Bromine surface segregation in Br doped NaCl: implications for ozone loss in the arctic. J. C. Hemminger, S. Ghosal, K. Inazu, J. T. Newberg
9:00 221. Ion solvation at aqueous interfaces and nanolayers. J. P. Cowin, R. C. Bell, M. J. Iedema, H. Wang
9:40 222. Hydrogen bonding interactions at the vapor/water interface. E. A. Raymond, T. L. Tarbuck, G. L. Richmond
10:00 Intermission.
10:40 223. Second harmonic studies of the hematite/aqueous interface. J. P. Fitts, J. Dadap, I. Stiopkin, Z. Zang, G. W. Flynn, T. F. Heinz, K. B. Eisenthal
11:20 224. Surfactant monolayers at the oil-water interface: Structure through spectroscopy. M. M. Knock, C. D. Bain
11:40 225. Molecular simulation of chemical processes at oxide-water interfaces. J. Rustad

Section E

Modern Aspects of Structure Function Correlations of Biomolecules: Enzyme Action

8:20 226. Accelerator - base X-ray sources: new tools for new science. J. Hajdu
9:00 227. Protein flexibility, ligand recognition and catalytic activity D. Ringe
9:40 228. From Structure to Dynamics by X-ray crystallography. R. Subramanian, B. Plapp
10:00 Intermission.
10:20 229. Biomolecular energy landscapes and protein function. P. G. Wolynes
11:00 230. Ensemble-averaged variational transition state theory with multidimensional tunneling. D. G. Truhlar, J. Gao, M. Garcia-Viloca, T. Poulsen, J. Pu, C. Alhambra, J. C. Corchado, M. L. Sánchez
11:40 231. Studying the chemical step in enzyme catalysis. A. Kohen, K. A. Markham, J. A. McCracken, M. S. Moore

Section F

Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics and Catalysis
Gas Phase Kinetics

8:20 232. Accurate theoretical models and some remaining questions for gas-phase and gas-surface reactions. W. L. Hase, K. Song
9:00 233. Kinetic models for multiple well chemically activated reactions. S. J. Klippenstein
9:40 234. Potential surface development and reaction dynamics studies. G. C. Schatz
10:20 Intermission.
10:40 235. Practical aspects of computational chemistry. C. A. Gonzàlez
11:20 236. Ab Initio Studies of Complex Elementary Processes in Combustion and Atmospheric Chemistry: Prediction of Rate Constants and Product Branching Probabilities. M. C. Lin

WEDNESDAY AFTERNOON

Section A

Frontiers in Chemical Dynamics
Spectroscopy in He Clusters

1:00 237. Ionization and fragmentation dynamics of molecules embedded in helium clusters. K. Janda
1:30 238. Electronic spectroscopy of molecules in helium droplets. A. F. Vilesov
2:00 239. Ultrafast Structural dynamics in solid hydrogens: A model for condensed phase quantum systems. M. Chergui, F. Vigliotti, L. Bonacina
2:20 240. Localization of helium excitations on molecular nanosubstrates. P. Huang, K. B. Whaley
2:40 241. Photoionization of liquid Helium droplets at the ALS. D. S. Peterka, A. Lindinger, L. Poisson, M. Ahmed, D. M. Neumark
3:00 Intermission.
3:20 242. Quantum theories for rotational dynamics of molecules in superfluid helium. K. B. Whaley
3:50 243. Biomolecules in helium nanodroplets: Probing structure using high resolution infrared laser spectroscopy. R. E. Miller
4:20 244. Dynamics in helium droplets from rovibrational spectroscopy. K. K. Lehmann, C. Callegari, R. Schmied, G. Scoles

Section B

Dynamics and Friction at Submicron Confining Systems

1:40 245. Watching molecules under confinement and during sliding. S. Granick, A. Mukhopadhyah, S. Jeon, S. C. Bae, J. Turner
2:20 246. Molecular simulation of the structure and rheology of nano-confined fluids. P. T. Cummings, S. Cui, C. McCabe, H. D. Cochran
3:00 Intermission.
3:20 247. Shear of water and other complex fluids confined to films of molecular thickness*. J. Klein
4:00 248. Friction at polymer - solid and simple fluid - solid interfaces. L. Léger
4:40 249. Theory of Rubber Friction and Contact Mechanics. B. N. J. Persson
5:20 250. Dynamic force spectroscopy: A Fokker-Planck approach. O. K. Dudko, A. E. Filippov, J. Klafter, M. Urbakh

Section C

Modern Aspects of Structure Function Correlations of Biomolecules: Electrostatic Aspects

1:20 251. Dielectric relaxation in proteins: microscopic and macroscopic models. T. Simonson
2:00 252. Contribution of surface charge-charge interactions to the protein stability. G. Makhatadze
2:20 253. A Comprehensive Treatment of Electrostatics Effects: A General Continuum Approach for use in Molecular Mechanics Simulations of Macromolecules. S. A. Hassan, E. L. Mehler
3:00 Intermission.
3:20 254. A dielectric continuum molecular dynamics method for the simulation of hydrated flexible biomolecules. D. Borgis
4:00 255. Elucidating the role of electrostatic interactions in protein folding and stability; a combined experimental and computational approach. D. P. Raleigh, J. H. Cho, Z. S. Hendsch, J. Horng, B. Kuhlman, D. L. Luisi, V. Moroz, S. Sato, C. D. Snow, B. Tidor
4:20 256. The role of electrostatics in extreme protein behavior. C. L. Brooks III

Section D

Biophysical Chemistry of Protein Binding Events
Session I

1:40 257. Binding and folding - the energy landscape perspective. G. A. Papoian, P. G. Wolynes
2:20 258. Correlated motions in proteins. M. Stone, K. L. Mayer, P. Kumar, M. Earley
3:00 Intermission.
3:20 259. Dynamic activation of molecular recognition by calmodulin. A. J. Wand
4:00 260. Ligand design against heterogeneous targets. E. Freire
4:40 261. Photothermal beam deflection study of CO recombination to ferrous horse myoglobin. B. D. Barker, R. W. Larsen
5:00 262. The mechanism and kinetics of oxygen binding to methionine groups in proteins via ab intio calculations. J. Chu, B. Trout

Section E

Modern Aspects of Structure Function Correlations of Biomolecules: Enzyme Action

1:40 263. Solution structure and mechanism of the MutT pyrophosphohydrolase. A. S. Mildvan, V. Saraswat, M. A. Massiah
2:20 264. A catalytic tetrad and reaction-driven histidine ring flip mechanism for the serine proteases. W. W. Bachovchin
3:00 Intermission.
3:20 265. Theoretical studies on the reaction mechanisms of the nickel-iron and iron-only hydrogenases. M. B. Hall, H. Fan, Z. Cao, S. Li, S. Niu, L. M. Thomson
3:40 266. Low barrier hydrogen bonds and directed evolution in enzymology. J. F. Kirsch, C. Apicella, J. Stratton, T. Handel, J. Pelton, S. Rothman
4:20 267. Ground states and transition states in enzyme reactions. T. C. Bruice
5:00 268. How important is the steric contribution (NAC) to enzyme catalysis? A. Shurki, J. Villà, A. Warshel

Section F

Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics and Catalysis
Condensed Phase Kinetics

1:20 269. Environmental effects on chemical reaction rates. B. C. Garrett
2:00 270. Calculation of solvent-density-dependent rate constants in supercritical fluids. S. C. Tucker
2:40 271. A new flow reactor for rapid reactions. J. E. Taylor
3:00 Intermission.
3:20 272. New approach to ab initio molecular dynamics simulation. G. A. Voth
4:00 273. Molecular modeling and computational chemistry in process and product design. P. T. Cummings
4:40 274. Application of fundamental kinetic modeling to optimize and design production scale reactors. M. Tirtowidjojo, D. Chakraborty, B. Christenson, K. Tsai, C. Zarth, I. Lengyel

Chemistry and the Environment in the 21st Century: Environmental Catalysis
The Treatment of Emissions

Cosponsored with Division of Colloid and Surface Chemistry

WEDNESDAY EVENING

Physical Chemistry Poster Session

Frontiers in Chemical Dynamics.

275. A crossed beams study of the reaction of hyperthermal oxygen atoms with CH4, CH3CH3, and CH3CH2CH3 D. J. Garton, M. R. Dorrington, H. Kinoshita, J. Manso, T. K. Minton

276. Ab initio reaction path study of methylene nitramine decomposition. C. Stopera, D. thweatt, M. Page

277. Application of a Drude model to the binding of an excess electron to water clusters. F. Wang, K. D. Jordan

278. Correlations in the Visible Photodissociation of Jet-Cooled NCNO. W. S. McGivern, S. W. North

279. Crossed-beam imaging studies of O(3P) reaction dynamics. R. Gross, X. Liu, A. G. Suits

280. CWF Problem with Hyperbolic Heat Wave Propagative Equation. K. R. Sharma PE

281. Density Functional Theory and x-ray investigations of P-and M-hexamethylene triperoxide diamine and its dialdehyde derivative. A. Wierzbicki, E. A. Salter

282. Dynamics of alkali atoms in clusters: Density matrix theory and quantal/classical coupling. B. R. Thorndyke, D. A. Micha, A. Reyes

283. Effect of adsorbate vibrational motions on the nonlinear photodesorption yields for CO/Cu(001). A. Santana, D. A. Micha

284. Efficient intramolecular energy transfer in a fluorenylperylene derivative. K. D. Belfield, M. V. Bondar, O. V. Przhonska, K. J. Schafer

285. Electrocromagnetic effects in the surface mediated photoreduction of p-nitrobenzoic acid. B. D. Gilbert, D. Laker, J. Mirkovic

286. Electronic coupling dependence of ultrafast interfacial electron transfer. X. Ai, N. A. Anderson, D. Chen, V. B. Reddy, D. L. Mohler, T. Lian

287. Electronic excitation, polarization, and light emission in alkali-rare-gas atom interactions from a first principles dynamics A. Reyes, D. A. Micha, B. R. Thorndyke

288. Exploring relaxation and hydrogen bond breaking in methanol-d oligomers in carbon tetrachloride. N. E. Levinger, P. H. Davis, M. D. Fayer

289. Exploring the role of isomerization in ethyl isocyanate spectroscopy and dynamics. N. E. Levinger, P. H. Davis, D. J. Myers, P. Behera, C. Stromberg, M. D. Fayer

290. Fluorescence lifetime measurements and concentration dependencies of the spectral properties of fluorene dyes. K. D. Belfield, M. V. Bondar, O. V. Przhonska, K. J. Schafer

291. Gas phase models of ionic liquids: Semi-empirical and ab initio bonding and molecular structure. W. R. Carper, A. Doelle, Z. Meng

292. Intense pulsed helium droplet beams. M. N. Slipchenko, A. F. Vilesov

293. Ion imaging studies of small polyatomic molecules. D. Townsend, M. P. Minitti, A. G. Suits

294. LIF spectra of indoles in 4He droplets. D. S. Skvortsov, A. F. Vilesov

295. Metal ion-aldehyde interactions probed by photodissociation spectroscopy: Mg+-acetaldehyde and Al+-acetaldehyde. W. Lu, P. D. Kleiber

296. Molecular structure of solvated molecules measured using an ultrafast laboratory-based x-ray source. Y. Jiang, T. Lee, G. Cao, C. Rose-Petruck

297. Nanoparticle impact at surfaces: a molecular dynamics study. L. D. Gelb

298. Neutron scattering investigation of inter- and intramoleculer correlations in liquid Se2Br2 and Se2Cl2. A. Chiba, Y. Kawakita, H. Kohno, Y. Hiejima, M. Yao

299. Nonlinear Optical Properties and Inramolecular 3-D Charge Transfer in Donor/Acceptor Tetra-Substituted Paracyclophanes. G. P. Bartholomew, I. Ledoux, J. Zyss, G. C. Bazan

300. Photodissociation dynamics of formic acid studied by time-resolved Fourier Transform Infrared emission spectroscopy. M. Perez, Y. Gong, V. Makarov, B. R. Weiner

301. Predissociation dynamics of SO2-NO Van der Waals clusters. Y. Lei, E. Quiñones

302. Reaction path calculations of dynamics of energy disposal in haloethane unimolecular decomposition. D. Thweatt, M. Page

303. Reactive and inelastic scattering dynamics of hyperthermal oxygen atoms on a hydrocarbon surface. J. Zhang, D. J. Garton, T. K. Minton

304. Rotational dynamics of diatomic impurities in solid parahydrogen. R. J. Hinde

305. Rotational spectra of CdH and CdD. T. D. Varberg, J. C. Roberts

306. Solvation dynamics in quaternary microemulsions. E. M. Corbeil, N. E. Levinger

307. Spectroscopy of porphirines in helium droplets. K. E. Kuyanov, R. Lehnig, M. N. Slipchenko, A. F. Vilesov

308. Spin frustration in an equilateral copper triangle investigated through EPR spectroscopy. C. M. Ramsey, B. Rakvin, B. Cage, N. S. Dalal, E. A. Hillard, F. A. Cotton

309. State-Resolved Spectra and Dynamics of Glyoxal at Dissociation Threshold Region: Quantum Beats and HCO Appearance. M. Chen, I. Chen

310. Temperature dependence of the reactivity of hyperthermal oxygen atoms with graphite and Kapton surfaces. J. Manso, H. Kinoshita, M. R. Dorrington, D. J. Garton, T. K. Minton

311. Thermochemistry of sodium cation complexes determined using ligand exchange reactions. J. C. Amicangelo, P. B. Armentrout

312. Time resolved photoacoustic study of Ruthenium(II) bis (2,2'-bipyridine)(4,4'-dicarboxy-2,2'bipyridine) complex J. Miksovska, R. W. Larsen

313. Time-depedent Vibrational Stokes Shift. W. Goh, J. B. Asbury, T. Lian

314. Understanding structural freedom and its effects on the rotational dyanmics of rhodamines in polar solvents. J. DelaCruz, G. J. Blanchard

315. Unusual role of oxygen in electron transfer processes. I. Vlassiouk, S. Smirnov, F. Montforts, O. Kutzki

316. Vibrational spectra, structure, and ab initio calculations of bicyclo[3.3.0]oct-1,5-ene D. Autrey, J. Laane, C. Mlynek, H. Hopf

317. Vibrational spectroscopy of the hydroperoxide anion, HOO(-) C. A. Arrington Jr., D. A. Vander Griend, R. M. Lanning, D. M. Pond

318. Vibrational studies of the single molecule magnet Mn12-Acetate and its analogs. J. M. North, B. van de Burgt, A. B. Sushkov, J. L. Musfeldt, N. S. Dalal

319. ZEKE and MATI spectroscopy of non-volatile species. W. Kong, X. S. Peng, Y. He, J. E. Abbott

320. Photophysical and photochemical studies of distyrylbenzene (a PPV oligomer): isomerization dynamics. C. Chen, F. Hsu, Y. Hsu, S. H. Lin, J. Wang

321. Quantum dynamics of the photoinitiated unimolecular dissociation of HOCO. H. Yu, J. T. Muckerman

322. Ultrafast lasers and x-ray absorption spectroscopy: Investigating molecular structure and dynamics of solvated molecules. C. Rose-Petruck, Y. Jiang, T. Lee, G. Cao

323. Spectroscopy and Photodissociation Dynamic of Jet-Cooled Hydroxymethyl Radicals. L. Feng, X. Huang, H. Reisler

324. Exchange repulsion gradients for the general effective fragment potential method. J. M. Rintelman, M. S. Gordon

325. A new hierarchical family of global potential energy surfaces for the H+H2 reaction. S. L. Mielke, B. C. Garrett, K. A. Peterson

Molecular Electronics, Surfaces and Interfaces

326. Bias controlled interfacial electron transfer of single semi-conducting quantum dots. B. J. Gross, M. W. Holman, D. M. Adams

327. Calculating conductivity of molecular wires using time dependent density functional theory. R. Baer

328. Adsorption Chemistry Of Cyanogen Iodide On Silicon (100). P. Rajasekar, E. B. Kadossov, N. F. Materer

329. AFM study of self-assembled monolayers of molecules tethered on the surface of tin oxide electrode. Effect of the intrinsic molecular dipole moment on the tip-surface electrostatic interaction B. M. Tadjikov, A. V. Krasnoslobodtsev, I. Vlassiouk, S. N. Smirnov

330. Conducting force microscopy of conducting polymers. J. E. Bemis, A. Tivanskii, G. C. Walker

331. Constant-speed and accelerating fronts of copper deposition on passivated steel. S. Thouvenel-Romans, K. Agladze, O. Steinbock

332. Electronic shell filling in metallic single-walled carbon nanotubes. W. Liang, M. Bockrath, H. Park

333. Ferroelectric nanowires composed of single-crystalline barium titanate. J. J. Urban, W. S. Yun, Q. Gu, H. Park

334. Investigation of Flavonoid and Anthocyanidin Molecules for Potential Optoelectronic Applications. J. N. Woodford, A. G. Joly, D. K. Olson

335. Forced dynamics of single homopolymer chains on surfaces. J. Bemis, S. Al-Maawali, G. C. Walker

336. Hofmeister solute effects on aromatic surfaces: An SFM study. J. M. Serafin

337. Molecular Rulers: New Families of Molecules for Measuring Interfacial Widths. W. H. Steel, R. A. Walker

338. New method to prepare metal surfaces on aluminum foil for use in surface-enhanced Raman spectroscopy. P. W. Jagodzinski, C. Zuo

339. Quantum Monte Carlo study of the CO interaction with a model surface for Cr(110). O. El Akramine, W. A. Lester, X. Krokidis, C. A. Taft, A. C. Pavao, T. C. Guimaraes, R. Zhu

340. Self assembled coumarin monolayers covalently tethered on silica. A. V. Krasnoslobodtsev, S. N. Smirnov

341. Spectroscopic studies of CdS nanoparticles formed within modified MCM-41 and SBA-15. D. L. Akins, W. Xu, Y. Liao

342. STM and AFM studies of the self-assembly and directed assembly of columnar liquid crystalline compounds: Molecular anchors and molecular wires. R. Pearman, M. Bushey, C. Nuckolls, G. W. Flynn

343. Surface enhanced Raman scattering (SERS) of molecules on gold nanorods (NRs). B. Nikoobakht, J. Wang, M. A. El-Sayed

344. Synthesis and characterization of SAPO-56 zeolite. Y. Liu, Z. Yan

345. Synthesis and Raman study of the nanomagnet Fe8 and its analogs. J. M. North, B. van de Burgt, D. Zipse, K. Abboud, N. S. Dalal

346. Time dependent interaction of an ionic subphase with a Langmuir monolayer. J. Collins, M. Dennin

347. Wetting induced solid-solid phase transitions in nanoparticles of layered perovskites (C6H13NH3)2MCl4 (M = Cu, Cd) D. R. Talham, E. E. P¨¦rez-Cordero

348. A DFT Study of the 1,3-Dipolar Cycloadditions on the C (100)-2X1 Surface X. Lu, X. Xu, N. Wang, Q. Zhang

349. Excited-State Dynamics of Alizarin-Sensitized TiO2 Nanoparticles from Resonance Raman Spectroscopy. L. C. T. Shoute, G. R. Loppnow

350. Iron Oxide Nanocrystals. J. Tang, L. Brus

Biophysical Chemistry.

351. A Physico-Chemical Characterization of Fe-chitin and Fe-chitosan Systems and their Relevance to Biological Molecules. S. C. Bhatia, N. Ravi

352. An inhomogeneous model of protein dielectric properties:Intrinsic polarizabilities of amino acids. X. Song

353. Beta-carotene solubility in binary mixed solvents formed by polar liquid and hydrocarbon. T. Kasprzycka-Guttman, A. Treszczanowicz, T. Treszczanowicz

354. Biopolymer aggregation by polyvalent counterions. I. Borukhov, A. J. Liu, W. M. Gelbart, R. F. Bruinsma

355. Brownian dynamics of interactions between mutants of aldolase and F-actin. D. M. Atkinson, S. L. Lowe, K. A. Thomasson

356. Computer simulations of linkages between alpha- and beta-Peptide Helices. F. N. Ngassa, M. A. Gelman, S. H. Gellman, K. A. Thomasson

357. Electrostatic calculations on fungal elicitins. P. J. Martel, L. Rodrigues, A. Cravador

358. Electrostatic optimization of calbindin D9k for calcium binding. T. Kesvatera, B. Jönsson, E. Thulin, S. Linse

359. Electrostatic properties of lipoamide dehydrogenase due to changes in the active site. N. Hopkins, R. T. Norcross

360. Fabrication of gold nanoparticles in capillary electrophoresis experiments. J. D. Sunderhaus, B. Steinbock, O. Steinbock

361. Force-induced unfolding of apomyoglobin: An atomistic molecular dynamics simulation. H. Choi, W. H. Jo

362. Highly similar sequences from two Tec family kinases adopt distinct self-associating structures. K. W. Cradic, A. Laederach, D. B. Fulton, A. H. Andreotti

363. Interaction forces of single ssDNA molecules with a charged surface and near-field infrared imaging of patterned DNA monolayers. B. B. Akhremitchev, L. Stebounova, Y. Sun, G. C. Walker

364. Methods for the separation and identification of sulforaphane from Brassica oleracea gemmifera. T. Guttman-Kasprzycka, Z. Fijalek, P. Fiedor, P. Mazurek

365. Probing the interaction between soluble Tissue Factor (sTF) and Factor VIIa using site-specific fluorescence probes on E84C sTF and at the active site of VIIa. O. E. Vele, E. Rusinova, V. Bogdanov, I. MacGregor, T. M. Laue, Y. Nemerson, J. B. A. Ross

366. Probing Interdigitated Phases in Solid Supported Phospholipid Membranes. J. J. Breen, R. L. McClain

367. Resonance Raman investigation of structural properties of DNA photolyase. O. Sokolova, A. Gopal, C. Barta, Y. Gindt, J. Schelvis

368. Resonance Raman spectroscopy of a proline-linked benzyl ferrocene supermolecule: Towards a fundamental understanding of protein dynamics. G. R. Loppnow, L. C. T. Shoute, H. -. Kraatz, P. Galka, A. Zavodni, D. Gormley

369. Salt, temperature and distance dependence of surface electrostatic interactions in proteins: experimental measurements and tests of continuum models C. A. Fitch, K. K. Lee, B. Garcia-Moreno E

370. Single fibronectin adhesion molecule folding forces. P. Y. Meadows, J. E. Bemis, G. C. Walker

371. Spectroscopy and dynamics of DCM encapsulated within Mesoporous MCM-41. H. Guo, X. zhang

372. Studying multi-haem redox proteins: A molecular modelling analysis of the thermodynamics of reduction and protonation. V. H. Teixeira, C. M. Soares, A. M. Baptista

373. The enthalpy of formation of several small molecules of atmospheric interest. J. A. Joens

374. Theoretical studies of the SFG spectroscopy of water interfaces. H. Ahlborn, A. Perry, B. Roney, B. Space

375. Time-resolved resonance Raman microchip measurements of chromophore structural changes in the Batho-to-BSI and BSI-to-Lumi transitions. D. Pan, Z. Ganim, J. E. Kim, R. A. Mathies

376. What are the dielectric "constants" of proteins and how to validate electrostatic models? C. N. Schutz, A. Warshel

377. Catalytic mechanism of protein phosphatase Cdc25B. Z. M. Svedruzic, J. Rudolph

378. External control of DNA hybridization and enzyme activity via covalently attached nanocrystal antennas. K. Hamad-Schifferli, J. P. Shi, S. Zhang, J. Jacobson

379. Directed evolution of active site variants of Type II (R67) dihydrofolate reductase: Insight into the catalytic mechanism and assembly. A. R. Schmitzer, J. Volpato, J. N. Pelletier

380. Enzymatic properties of mouse cytosine DNA methyltransferase dnmt1. Z. M. Svedruzic, N. O. Reich

381. Identification using random circular permutation of functional elements involved in both folding and function of 5-aminolevulinate synthase. A. Cheltsov, G. Ferreira

382. Thermodynamic modulation of medium chain acyl-CoA dehydrogenase and its ligands. M. T. Stankovich, T. R. Lamm, T. Kohls

383. Transient-state Kinetic Investigation of the Mechanism of 5-Aminolevulinate Synthase Reaction. J. Zhang, G. C. Ferreira

384. Mechanism of action of zinc proteinases: New indications from a combined study by X-ray crystallography and semiempirical quantum mechanics. A. Goldblum, A. Vardi-Kilshtain, G. Shoham

Reaction Mechanisms and Kinetics.

385. Quantum mechanical/molecular modeling of the self-catalyzed cyclization reaction in green fluorescent protein. P. N. Day, S. S. Patnaik, R. Pachter

386. A QM/MM Study on the Structure and Catalysis Mechanism of PDE4B. Z. Lu, H. Liu, W. Yang

387. A Theoretical Study of the Kinetics of the Reactions of OH Radicals with a Series of Haloethanes of Type CH3CXYZ (X, Y, Z = H, F, Cl or Br) F. Louis, C. A. Gonzàlez, R. E. Huie, M. J. Kurylo

388. Direct observation of peroxidic intermediates in the oxidation of arylphosphines with singlet oxygen. D. G. Ho, R. Gao, M. Selke

389. Kinetics of CCO + NOx Reactions. M. A. Erickson, J. F. Hershberger

390. Kinetics of reactions of 2-butoxy and 3-pentoxy radicals with NO and O2. W. Deng, L. Zhang, A. J. Davis, D. R. Katz, G. F. Gawinski, T. S. Dibble

391. Mechanism of acetylene-vinylidene rearrangement with Na, Al, and Y atoms E. D. Glendening, M. L. Strange

392. Metal catalyzed oxidation of CP-101,606: Degradation mechanism and formulation development E. Lee, J. C. Carter, J. A. Masse, D. A. Oksanen, J. Hong

393. Micro-patterning of reaction matrices for self-organizing systems. M. Kahveci, C. T. Hamik, O. Steinbock

394. Unimolecular rate constant for C-Cl bond fission of chemically activated CF2CF2Cl radicals. M. K. Spencer, B. E. Holmes

395. Unimolecular rate constants and kinetic isotope effects for 1,2-HCl elimination, 2,3-HF (DF) elimination, and 1,2-FCl interchange in chemically activated CF2ClCHFCH2CH3 (CF2ClCHFCD2CD3) M. R. Beaver, B. E. Holmes

396. Application of Chemical Graph Theory for Automated Mechanism Generation. A. Ratkiewicz, T. N. Truong

397. Density functional theory comparison of NH2 + NO and NH2 + O2: Basis for selectivity reduction of NOx? D. Sun, W. F. Schneider, J. B. Adams, D. Sengupta

398. Reaction class transition state theory and its applications in combustion systems. S. Zhang, T. N. Truong

399. Density Functional Theory Study on the Ethylene Epoxidation over Ti-substituted Silicalite: Quantum Cluster and Embedded Cluster Approaches. J. Limtrakul, C. Intaem, T. Truong

400. QM/MM study of the reaction mechanism of 4-Oxalocrotonate Tautomerase. G. A. Cisneros, H. Liu, Y. Zhang, W. Yang

401. Reaction rates for systems described by stochastic dynamics and stochastic potentials. R. Hernandez, T. D. Shepherd

402. DFT study of model hydrotreating catalysts under working conditions. P. Raybaud, H. Schweiger, H. Toulhoat

403. Epoxidation by paramagnetic chromium oxo complexes: Improved reactivity by theory-driven ligand design. J. S. Hess, D. J. Doren, K. H. Theopold, M. J. Frisch

404. Mechanistic investigation of the interconversion of tetraperoxochromate(V) and chromate(V) with hydrogen peroxide in basic media. D. A. Vander Griend, C. A. Arrington Jr.

405. Microwave-driven zeolites show athermal affects from non-equilibrium molecular dynamics. C. Blanco, S. M. Auerbach

406. Modeling of diffusion in tight-fitting zeolite host-guest systems by normal mode monte carlo. S. Turaga, S. Auerbach

407. New insights into ethylene epoxidation. M. A. Barteau, S. Linic

408. Novel catalytic reaction of hydrogen as a potential new energy source. R. L. Mills, J. Dong, J. He, B. Dhandapani, W. Good, A. Voigt, S. Hicks, M. Nansteel, E. Dayalan, P. C. Ray

409. The mechanism of Rh (I) catalyzed hydrogenation of ketones: a density functional investigation. M. A. Iron, A. Sundermann, J. M. L. Martin

Environmental Chemistry.

410. Ab initio calculations of reactions relevant to the formation of potassium metal layers in the mesosphere. R. Delgado, Y. Ishikawa, J. S. Friedman, B. R. Weiner

411. Ab initio study of aqueous NaOH solution. B. Chen, I. Ivanov, M. L. Klein

412. Experimental and theoretical investigation of the adsorption and photochemistry of CF2Br2 (Halon 1202) on highly ordered pyrolytic graphite. M. J. Dorko, T. R. Bryden, S. J. Garrett

413. GC Study of the Cl + Naphthalene Rate Constant. C. Quant, B. Nguyen, M. Nguyen, M. Luu, S. Hewitt

414. Kinetic investigation of the oxidation of chromium(III) in basic media with hydrogen peroxide. C. A. Arrington Jr., D. A. Vander Griend, J. Sexton III, M. Merves

415. Production of Molecular Halogen Gases from Reactions of Halogen Nitrates with Sea Salt: A Theoretical Study. F. Tao, A. Lonyai

416. Uptake of Oxygenated Volatile Organic Compounds by Water Surfaces. G. Leyssens, J. Decottignies, F. Louis, J. Sawerysyn

417. Determining Point-Charge Arrays to Produce Ionic Crystal Fields for the Ab-Initio Simulation of Surfaces. Application to the (001) Surface of Hematite (a-Fe2O3) and to the Reaction of CCl4 With the (111) Surface of Magnetite (Fe3O4) E. R. Batista, R. A. Friesner

418. Dissociative adsorption of CCl4 on iron oxide surfaces. K. Adib, N. Camillone III, J. P. Fitts, K. T. Rim, T. Muller, S. A. Joyce, D. R. Mullins, G. W. Flynn, R. M. Osgood

419. Kinetics of HOBr uptake on NaCl and NaBr surfaces at varying relative humidity. L. T. Chu, G. Diao, L. Chu

420. Second harmonic studies of the hematite/aqueous interface. J. P. Fitts, J. Dadap, I. Stiopkin, Z. Zang, G. W. Flynn, T. F. Heinz, K. B. Eisenthal

421. STM studies of iron oxide surfaces: Termination of a Fe3O4 (111) surface and reaction with carbon tetrachloride. K. T. Rim, J. P. Fitts, T. Muller, K. Adib, N. Camillone III, S. A. Joyce, R. M. Osgood, G. W. Flynn

General Physical Chemistry.

422. Carbon dioxide as solvent and solvent modifier. J. I. Siepmann, J. M. Stubbs, L. Zhang, D. D. Drake-Wilhelm

423. Computer simulation study of a reverse micelle in supercritical carbon dioxide. S. Senapati, M. L. Berkowitz

424. Continuous exchange method to synthesize LiX zeolite. Y. Liu, Z. Yan

425. Controlling magnetic dimensionality of the Cr(IV)-diperoxoamines via ligand substitution. C. M. Ramsey, B. Cage, P. Nguyen, N. Dalal

426. Dentritic clustering, tubule formation, and chemical organization in cyanide polymers F. S. E. Helfrich, M. P. Eastman, A. Umantsev, T. L. Porter

427. Deuterium exchange studies with methoxybenzoic acids in the presence of homogeneous divalent platinum catalyst. M. Kanska, R. Kanski

428. Electrochemical characterization of luminescent fluorene-based compounds. K. D. Belfield, O. Yavuz, A. R. Morales, K. J. Schafer, A. F. Slaterbeck

429. Excess molar volumes and its temperature dependence for binary systems formed by 1-alkanols with< 1-octene. T. Kasprzycka, T. Treszczanowicz, A. Treszczanowicz, T. Pawlowski

430. Excited- and ground-state proton-transfer reactions of 6-hydroxyquinoline in faujasite zeolites. H. Yu, S. D. Hong, D. Jang

431. How weak are the R-N bonds in the tri-substituted nitroso (R3NO) molecules where non-classical Lewis structures have been proposed? D. Y. Zhang, M. A. Young

432. Lifetime measurements of bound and unbound crown ethers. T. Buthelezi, M. J. Farinelli, M. O'Brien, J. Harrington

433. Matrix isolation ESR investigation of Hg radicals: A comparison of Hg+, HgH, HgD, and HgF A. C. Stowe, L. B. Knight Jr.

434. Matrix isolation infrared spectroscopic investigation of the coordination chemistry of oxyvanadiumtrifluoride. B. S. Ault, M. Hoops

435. Preparation of carbonaceous Sol using a novel method. W. Xing, Z. Yan

436. Slowly varying waves and shock structures in reaction-diffusion systems with anomalous dispersion. C. T.Hamik, O. Steinbock

437. Spectral properties of new, efficient two-photon absorbing fluorene derivatives K. D. Belfield, M. V. Bondar, O. V. Przhonska, K. J. Schafer, W. Mourad

438. Spectroscopic investigation of the hydrogen bonding in a novel carbazolopyridinophane. T. L. Gibson, A. B. Brown, T. M. Smith, J. C. Baum

439. Surface enhanced raman spectra using silver nanoparticles: The effects of particle size & halide ion interaction. G. P. Glaspell II, P. W. Jagodzinski

440. Synthesis of a novel carbon-based microwave absorbent. W. Xing, Z. Yan

441. Synthesis, structure, and magnetic properties of a new molecular magnet Fe8(Br0.1I0.9)8 D. Zipse, J. M. North, K. Abboud, N. S. Dalal

442. Thermal Conductivity Variation during Transient Conduction. K. R. Sharma PE

443. Long-lived photoinduced charge transfer states in novel porphyrin-fullerene and chlorin-fullerene dyads.

S. N. Smirnov, F. Montforts, I. Vlassiouk, O. Kutzki, M. Wedel, S. P. Sander

444. Can the Sidewalls of Single-Wall Carbon Nanotubes be Ozonized? X. Lu, X. Xu, L. Zhang, N. Wang, Q. Zhang

445. Cooperative C-H···O Hydrogen Bonding in CO2-Lewis Base Interactions: Implications for Solvation in Supercritical Carbon Dioxide. R. Poovathinthodiyil, S. L. Wallen

THURSDAY MORNING

Section A

Frontiers in Chemical Dynamics
Dynamics of Radical Reactions I

8:00 446. Radical reactions: novel products and transition state dynamics. S. R. Leone
8:30 447. Theoretical Studies of Radical-Radical Reactions. L. B. Harding, S. J. Klippenstein
9:00 448. Observation and characterization of HOONO in the OH + NO2 reaction. S. Nizkorodov, B. Bean, M. Okumura, P. Wennberg
9:20 449. Oxygen atom Rydberg time-of-flight spectroscopy (ORTOF). C. Lin, M. F. Witinski, H. F. Davis
9:40 450. Reaction dynamics using synchrotron radiation. M. Ahmed, D. S. Peterka, J. Shu, H. F. Davis
10:00 Intermission.
10:20 451. Infrared frequency-modulation measurements of elementary reaction kinetics. C. A. Taatjes
10:50 452. Role of radical-radical reactions in the atmosphere. S. C. Herndon, A. R. Ravishankara
11:20 453. Intramolecular hydrogen bonding and the dynamics of alkoxy radical reactions. T. S. Dibble
11:40 454. Free radical reactions studied by IR cavity ringdown and FM spectroscopies. M. Okumura, E. R. Garland, C. Morrell, L. E. Christensen, B. D. Bean, S. Nizkorodov, P. Choi, S. P. Sander

Section B

Dynamics and Friction at Submicron Confining Systems

8:20 455. The Influence of Solid/Liquid interactions on the Dynamics of Wetting - A Molecular-Kinetic Approach. T. D. Blake, J. De Coninck
9:00 456. Animations of capillary snapoff in nanoscale contacts: The role of specific surface area. W. J. Stroud, J. H. Cushman
9:40 457. Determination of the localization times of the electron and hole in the HgS well in a CdS/HgS/CdS quantum dot quantum well (QDQW) nanoparticle. S. Link, M. Braun, C. Burda, M. A. El-Sayed
10:00 Intermission.
10:20 458. The Dynamics of Polymers Confined at Surfaces. M. H. Rafailovich, Y. Pu, S. Ge, D. Gersappe, S. A. Schwarz, J. Sokolov, D. Peiffer, W. L. Wu
11:00 459. Nanostructuring and phase behavior of confined liquids in the boundary regimes to solid interfaces. R. M. Overney
11:40 460. The influence of molecule size and structure on the lubricity of liquids: an experimental study. I. Sivebaek, S. Sorenson

Section C

Modern Aspects of Structure Function Correlations of Biomolecules: Electrostatic Aspects

8:20 461. Probing the general base catalysis in the first step of BamHI action by computer simulations. M. J. Fuxreiter, R. Osman
9:00 462. Role of electrostatics in protein stability measured by capillary electrophoresis and protein charge ladders. J. D. Carbeck, R. S. Negin
9:20 463. Magnesium binding and RNA folding: Consummating the relationship. V. Misra, D. E. Draper
10:00 Intermission.
10:20 464. Rapid electostatic collaspe during RNA folding. D. Herschlag
11:00 465. Analysis of binding of charged ligands to DNA oligomers using electrostatic preferential interaction coefficients. I. A. Shkel, M. T. Record Jr.
11:20 466. Biochips: Electrostatic Forces at Interfaces. B. M. Pettitt, A. Vainrub, K. Wong

Section D

Biophysical Chemistry of Protein Binding Events
Session II

8:20 467. Large-scale conformational changes coupled to specific protein-DNA binding. M. T. Record Jr., R. Saecker, O. Tsodikov, M. Capp, E. Courtenay, J. Holbrook, M. Raffaelle, D. Felitsky, J. Hong
9:00 468. Computer simulation of protein-protein association and dissociation. A. H. Elcock
9:40 469. Anomalous migration of DNA and protein-DNA complexes in gel. U. Mohanty, A. Spasic, J. Mohanty
10:00 Intermission.
10:20 470. Two different proteins that bind to thrombin in the same site have opposite binding kinetics and thermodynamics. A. Baerga-Ortiz, E. A. Komives
11:00 471. A more complete thermodynamic profile of protein-protein recognition: Volumetric, calorimetric, and spectroscopic characterizations of the binding of OMTKY3 to a-chymotrypsin T. V. Chalikian, R. Filfil
11:20 472. Binding of ochratoxin A to human plasma proteins: Implication into toxicity mechanisms. Y. V. Ilichev, J. L. Perry, J. D. Simon
11:40 473. Selective binding and optical detection of lectins to lipid membranes. B. Bondurant, D. Y. Sasaki

Section E

Modern Aspects of Structure Function Correlations of Biomolecules: Enzyme Action

8:00 474. Relating enzyme structure and function through mechanistic modelling. A. J. Mulholland
8:40 475. Developments and applications of a DFT QM/MM free energy method for simulation of chemical reactions in enzymes. W. Yang, Y. Zhang, H. Liu
9:20 476. Dynamics, Pathways, and Tunneling in Enzymatic Reactions: A Modern Perspective of Enzyme

Action J. Gao, M. Garcia-Viloca, R. Rajamani, K. Byun, Y. Mo, L. D. Kesavan
10:00 Intermission.
10:20 477. Kinetic and structural analysis of proton transfer through intervening water molecules in catalysis by carbonic anhydrase. D. N. Silverman, C. Tu
11:00 478. Proceeding from equilibrium constants to rate constants for bioorganic reactions. J. P. Guthrie

Section F

Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics and Catalysis
Kinetics Of Complex Systems

8:20 479. Free radical kinetics: from quantum tunneling to diesel engine aftertreatment. A. M. Dean
9:00 480. O2 association with hydroperoxide-alkyl radicals: New chain branching reactions in hydrocarbon oxidation. J. W. Bozzelli, C. Chen, C. Sheng
9:40 481. Computer-assisted modeling of complex reacting systems. W. H. Green Jr.
10:20 Intermission.
10:40 482. Reaction mechanisms for large hydrocarbon fuels. C. K. Westbrook, W. J. Pitz
11:20 483. Virtual kinetic laboratory: A step toward global science. S. Zhang, T. N. Truong

Chemistry and the Environment in the 21st Century: Environmental Catalysis In the Natural Environment

Cosponsored with Division of Colloid and Surface Chemistry

Recent Advances in Electron Correlation Methodology
High Accuracy Approaches

Cosponsored with Division of Computers in Chemistry

THURSDAY AFTERNOON

Section A

Frontiers in Chemical Dynamics
Dynamics of Radical Reactions II

1:00 484. State-to-State Dynamics of Elementary Chemical Reactions. S. A. Harich, D. Dai, C. C. Wang, X. Yang
1:30 485. IR laser studies of state-to-state reaction dynamics. D. J. Nesbitt, W. W. Harper, S. Nizkorodov, E. Whitney, A. Zolot
2:00 486. Extraction of the Vibrational Dynamics from Spectra of Highly Excited Polyatomics; DCO. H. S. Taylor, C. Jung, E. Atilgan
2:20 487. Crossed beam imaging study of reaction O (3P) with alkanes: Direct measurement of the differential cross section. X. Liu, R. Gross, A. G. Suits
2:40 488. Velocity map imaging of the reactions O + CO2 and O + N2. M. J. Perri, A. L. Van Wyngarden, D. S. Peterka, K. A. Boering, M. Ahmed
3:00 Intermission.
3:20 489. Some resonances in bimolecular reactions. D. E. Manolopoulos
3:50 490. Picturing the transition-state motions: From A + BC to polyatomics reactions. K. Liu
4:20 491. Influence of van der waals precursor on the OH + CO reaction dynamics. G. C. Schatz, M. J. Lakin, D. Troya, L. B. Harding
4:40 492. Hyperthermal reactions of oxygen atoms with saturated hydrocarbons. T. K. Minton, D. J. Garton, M. R. Dorrington, H. Kinoshita, J. Manso, G. C. Schatz, R. Pascual

Section B

Dynamics and Friction at Submicron Confining Systems

1:20 493. QCM Studies of the Slippage of Adsorbed Monolayers in Open and Confined Geometries. J. Krim
2:00 494. Chemical effects on the fracture and wear of sliding interfaces: Insights from molecular simulation. D. W. Brenner, O. A. Shenderova
2:40 Intermission.
3:00 495. Dynamic mechanical analyses of thin polymer films. K. J. Wahl, S. A. S. Asif
3:40 496. Confinement and drainage of liquids. M. Salmeron
4:20 497. From contact to non-contact: Force microscopy experiments in ultrahigh vacuum. E. Meyer, R. Bennewitz, E. Gnecco, O. Pfeiffer, V. Barwich, A. Wetzel, A. Baratoff

Section C

Modern Aspects of Structure Function Correlations of Biomolecules: Electrostatic Aspects

1:40 498. Electrostatic regulation of protein-membrane interactions: Insights from computational analysis. D. Murray
2:20 499. Computational Electrostatics in Membrane Bilayers: Complex, Heterogenous Settings for Membrane Protein Function T. B. Woolf, J. Sachs, A. Grossfield
3:00 Intermission.
3:20 500. Simulations of ion transport in confined inhomogeneous dielectric environments. A. Nitzan
4:00 501. Electrostatic models for protein-protein binding. R. C. Wade, T. Wang, R. Gabdoulline, L. Ehrlich
4:40 502. Electrostatics of biomolecular recognition and assembly. J. A. McCammon
5:20 Concluding Remarks.

Section D

Biophysical Chemistry of Protein Binding Events
Session III

1:40 503. The null hypothesis in molecular docking. B. Shoichet
2:20 504. Competing modes of self-association in the regulatory domains of Bruton's tyrosine kinase: Intramolecular contact vs. asymmetric homodimerization A. Laederach, K. W. Cradic, D. B. Fulton, A. H. Andreotti
3:00 Intermission.
3:20 505. A rational approach to improving cytokine-receptor binding properties in the context of cellular trafficking dynamics. C. A. Sarkar, T. Horan, T. C. Boone, D. A. Lauffenburger, B. Tidor
4:00 506. Protein nanoarrays generated by Dip-Pen Nanolithography. K. Lee, S. Park, C. A. Mirkin

Section E

Modern Aspects of Structure Function Correlations of Biomolecules: Enzyme Action

1:20 507. Cytochrome b(562) variants: a library for examining redox potential evolution. G. L. McLendon, S. L. Springs, S. E. Bass
2:00 508. Ultrafast studies of ligand dynamics in oxidases. M. H. Vos
2:40 509. Correlated motions in native proteins from MS analysis of NH exchange. A. D. Robertson, D. M. Ferraro, C. B. Arrington
3:00 Intermission.
3:20 510. Reaction coordinate motion and transition state structure in N-ribosyltransferases. V. L. Schramm, S. C. Almo, A. Fedorov, W. Shi
4:00 511. Structure-function relationships for S-adenosylhomocysteine hydrolase. R. L. Schowen, P. E. Elrod, X. Yang, D. Yin, J. Zhang, R. T. Borchardt
4:40 512. Free 5'-deoxyadenosyl radical: accessibility and stability of structure with 2'-OH...N3 hydrogen bond K. Morokuma, D. V. Khoroshun, K. Warncke, S. Ke, D. G. Musaev

Section F

Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics and Catalysis
Mechanisms of Complex Systems

1:20 513. Kinetic modeling of gas-phase combustion reactions in engines. G. Come
2:00 514. Construction of detailed mechanistic models using automated mechanism generation. L. J. Broadbelt, N. C. Haubein Jr., H. Wong, Q. Zhang, S. Khan
2:40 515. Application of Computational Kinetics to Combustion Chemistry Problems. F. Louis, C. A. Gonzàlez, J. Sawerysyn
3:00 Intermission.
3:20 516. Modeling and identifying intramolecular mechanisms of polymer degradation. P. R. Westmoreland, S. I. Stoliarov, H. Zhang, M. R. Nyden
4:00 517. Computational studies of alkene ozonolysis intermediates. K. T. Kuwata, K. L. Templeton, K. N. Houk
4:20 518. Determination of complex reaction mechanisms. J. Ross

Section G<

Chemistry and the Environment in the 21st Century: Environmental Chemistry at Interfaces
Sources, sinks and contaminants at the macroscale

Cosponsored with Division of Colloid and Surface Chemistry, Division of Environmental Chemistry, and Division of Inorganic Chemistry

1:20 519. Microscopic adsorption processes controlling the field migration of 137Cs+ in the vadose zone at the DOE Hanford site. J. M. Zachara, C. Liu, S. C. Smith
2:00 520. Macroscale tracer studies of subsurface water flow. P. Schlosser, M. Stute
2:40 Intermission.
3:20 521. Particle-associated contaminants in the Hudson: A basin wide perspective. R. F. Bopp, S. N. Chillrud, E. L. Shuster, D. A. Chaky, A. E. Kroenke
4:00 522. Carbonate chemistry for managing carbon emissions from fossil fuels. K. S. Lackner
4:40 523. Comparison of enthalpies of hydrogenolysis from computational methods and experimental determinations for chlorobenzenes. N. M. Assaf-Anid, R. Ambrosini, X. Liu, L. Totten

Recent Advances in Electron Correlation Methodology
Electronic Structure Advances and the Future

Cosponsored with Division of Computers in Chemistry