DIVISION OF PHYSICAL CHEMISTRY

Final Program, 219th National Meeting
D. M. Neumark, Program Chair

SUNDAY MORNING

8:45 — Introductory Remarks.
9:00 — 1. Electronic structure and surface properties of quasicrystals and related compounds. J-M. Dubois, E. Belin-Ferré
9:40 — 2. Surface lattice effects in crystalline and quasicrystalline friction. A. J. Gellman, J. S. Ko
10:20 — Intermission.
10:40 — 3. Structure, stability, and kinetics at quasicrystalline surfaces.  M. Erbudak, B. Bernhard, A. Hensch, D. D. Vvedensky
11:20 — 4. Momentum-resolved electronic states in i-AlPdMn quasicrystals. E. Rotenberg

Section B
Unknown Site/Unknown Room
Atmospheric Chemistry (Harold Johnston Festschrift)
Atmospheric Chemistry
C. E. Miller, Organizer
S. Schwartz, Presiding

8:20 — 5. Effects of high-speed civil transports on stratospheric ozone. D. E. Kinnison
9:00 — 6. Kinetics of formation and absorption cross section of the ClO dimer. W. J. Bloss, S. L. Nickolaisen, S. P. Sander
9:20 — 7. Potential effects of short-lived gases on stratospheric ozone. D. J. Wuebbles, K. O. Patten, M. Johnson
10:00 — Intermission.
10:20 — 8. Consideration of Gibbs' phase rule in the description of cloud droplet nucleation. R. J. Charlson
11:00 — 9. Surface structure of aqueous methane sulfonic acid and dimethyl sulfoxide solutions: Application to atmospheric aerosol chemistry. E. A. Raymond, H. C. Allen, S. Stuckmeyer, G. L. Richmond
11:20 — 10. Mechanism of formation of polar stratospheric clouds. M. J. Molina

Section C
Unknown Site/Unknown Room
Frontiers of Protein Structure and Function
Protein NMR
E. Oldfield, M. Gruebele, and R. B. Gennis, Organizer
C. M. Dobson, Presiding

8:30 — Introductory Remarks.
8:35 — 11. New perspectives for NMR in structural biology using TROSY and CRINEPT. K. Wüthrich, K. Pervushin, R. Riek, M. Salzmann, G. Wider
9:10 — 12. Structures of proteins and protein complexes beyond 40 kDa. G. M. Clore
9:45 — 13. NMR methods for the study of high molecular weight proteins. L. E. Kay
10:20 — Intermission.
10:40 — 14. NMR studies of HIV-1 genome recognition and assembly. M. F. Summers
11:15 — 15. Protein dynamics and biological function. B. D. Sykes, L. Spyracopoulos, S. M. Gagné, R. T. McKay, M. Li

Section D
Unknown Site/Unknown Room
Physical Chemistry of Chirality
Vibrations of Chiral Molecules
J. M. Hicks, Organizer
L. Hecht, Presiding

8:15 — Introductory Remarks.
8:20 — 16. Theory and applications of vibrational circular dichroism spectroscopy. P. J. Stephens
9:00 — 17. New insight into solution structure and dynamics of proteins, nucleic acids, and viruses from Raman optical activity. L. D. Barron, E. W. Blanch, A. F. Bell, C. D. Syme, L. A. Day, L. Hecht
9:40 — 18. Site-specific conformational chirality in peptides as studied with vibrational circular dichroism using isotopic labeling. T. A. Keiderling, P. Bour, J. Kubelka, R. A. G. D. Silva, S. M. Decatur
10:20 — Intermission.
10:40 — 19. Vibrational transition current density: Visualizing the origin of vibrational circular dichroism and IR intensities. T. B. Freedman
11:20 — 20. Advances in the measurement of vibrational optical activity. L. A. Nafie

Section E
Unknown Site/Unknown Room
Potential Energy Surfaces: From Polyatomics to Macromolecules
Gas-Phase Polyatomics: Theory
L. X. Dang and W. L. Hase, Organizer
M. Lester, Presiding

8:15 — Introductory Remarks.
8:20 — 21. Potential energy surfaces for small-molecule reaction dynamics. G. C. Schatz
9:00 — 22. Hindered rotational effects in radical-radical reactions. A. Wagner, D. Wardlaw, S. Roberston
9:40 — 23. Accurate potential energy surfaces for spectroscopy and dissociation studies of small molecules. R. Schinke
10:20 — Intermission.
10:40 — 24. Transition states and direct statistics for barrierless reactions. S. J. Klippenstein, B. J. Servé, D-C. Fang, L. B. Harding, J. A. Miller
11:20 — 25. Tracking down barriers in ion-molecule reactions via photoexcitation of trapped entrance channel reaction intermediates. M. A. Johnson
11:40 — 26. Quantum dynamics of HOCl molecule on accurate potential energy surface. S. Skokov, K. A. Peterson, J. M. Bowman

Catalysis for the Future
Cosponsored with Catalysis & Surface Science Secretariat

Surface Chemistry Symposium in Honor of Gabor A. Somorjai
Cosponsored with Division of Colloid and Surface Chemistry
 

SUNDAY AFTERNOON

Unknown Site/Unknown Room
Physical Chemistry in the 21st Century
D. M. Neumark, Organizer
R. Stratt, Presiding

1:30 — 27. Ozone hole: Yesterday, today, and tomorrow. S. Solomon
2:00 — 28. Probing quantum state-to-state dynamics: From clusters to chemical reactions. D. J. Nesbitt
2:30 — 29. New frontiers in electronic structure theory for a new century. M. P. Head-Gordon
3:00 — Intermission.
3:20 — 30. Solid-state NMR studies of enzymes. A. E. McDermott
3:50 — 31. Single-molecule studies: A new paradigm of physical chemistry. X. S. Xie
4:20 — 32. Molecular-electronics-based integrated circuits. J. R. Heath

Catalysis for the Future
Cosponsored with Catalysis & Surface Science Secretariat

Surface Chemistry Symposium in Honor of Gabor A. Somorjai
Cosponsored with Division of Colloid and Surface Chemistry
 

MONDAY MORNING

Section A
Unknown Site/Unknown Room
Aperiodic Metals and Metallic Glasses: Surface Properties
M. Trenary, Presiding

8:20 — 51. Cleavage surfaces of quasicrystals. P. Ebert
9:00 — 52. Preparation of Al-based quasicrystalline materials for ultra-high-vacuum surface studies. C. J. Jenks, T. E. Bloomer, J. W. Anderegg, V. Fournée, M. J. Kramer, J. W. Burnett, D. W. Delaney, A. R. Ross, T. A. Lograsso, M. F. Besser, D. J. Sordelet, P. A. Thiel
9:20 — 53. Morphology of the fivefold surface of the AlPdMn quasicrystal. J. Chevrier, G. Cappello, F. Schmithüsen, F. Comin, M. De Boissieu, T. A. Lograsso, C. Jenks
10:00 — Intermission.
10:20 — 54. Surface structure of quasicrystals studied by low-energy and photoelectron diffraction. M. A. Van Hove
11:00 — 55. Scanning tunneling microscopy studies of the surface structure of icosahedral Al-Cu-Fe. T. Cai, T. A. Lograsso, A. R. Ross, C. R. Stoldt, P. A. Thiel
11:20 — 56. Ordering and adsorption on the fivefold surface of Al70Pd21Mn9. R. D. Diehl, R. McGrath

Section B
Unknown Site/Unknown Room
Atmospheric Chemistry (Harold Johnston Festschrift)
NOx
C. Miller, Presiding

8:20 — 57. Atmospheric spectroscopy of key molecules highlighted by H. S. Johnston's work. S. Solomon
9:00 — 58. Detection of nitrous acid by cavity ring-down laser absorption spectroscopy. J. Zhang, L. Wang
9:20 — 59. Miniaturized instruments for atmospheric measurements of O3, CO, CO2, NO2, and NOx and their application to vertical profiling using kites, balloons, and light aircraft. J. W. Birks
10:00 — Intermission.
10:20 — 60. In situ observations of nitrogen oxides in the stratosphere and troposphere. R. C. Cohen
11:00 — 61. Mechanistic study of the reaction of hydroxyl radicals with nitric acid: Isotopically substituted reactions, product yields, and comparison to theory. S. S. Brown, J. B. Burkholder, R. K. Talukdar, A. R. Ravishankara, R. Bianco, J. T. Hynes
11:20 — 62. Budget of ozone in the stratosphere. P. J. Crutzen, C. Bruhl

Section C
Unknown Site/Unknown Room
Frontiers of Protein Structure and Function
Protein Folding
Cosponsored with The Division of Biological Chemistry
B. D. Sykes, Presiding

8:35 — 63. Protein folding in prion replication. S. B. Prusiner, F. E. Cohen
9:10 — 64. Protein folding, misfolding, and disease. C. M. Dobson
9:45 — 65. Mechanisms in protein folding. W. A. Eaton, V. Muñoz, S. J. Hagen, G. S. Jas, L. J. Lapidus, E. R. Henry, J. Hofrichter
10:20 — Intermission.
10:40 — 66. a-Helix peptide folding and unfolding activation barriers: A nanosecond UV resonance Raman study. I. K. Lednev, A. S. Karnoup, M. C. Sparrow, S. A. Asher
11:15 — 67. Redox-triggered protein folding probed by fluorescence decay kinetics. H. B. Gray, D. R. Kent IV, J. C. Lee, J. Lyubovitsky, M. C. Machczynski, J. R. Telford, F. A. Tezcan, P. Wittung-Stafshede, J. R. Winkler

Section D
Unknown Site/Unknown Room
Physical Chemistry of Chirality
Recognition, Assembly, and Growth of Chiral Structures: Macromolecules and Gases
R. Selinger, Presiding

8:20 — 68. Theory of chiral order in polymers and lipid microstructures. J. V. Selinger
9:00 — 69. Chirality in giant phospholipid tubule formation. B. N. Thomas
9:40 — 70. Chirality within very large spherical assemblies. J. L. Atwood, L. R. MacGillivray, L. J. Barbour, G. W. Orr, H. R. Webb
10:20 — Intermission.
10:40 — 71. Chiral discrimination in jet-cooled van der Waals complexes: A spectroscopic study. A. Zehnacker, F. Lahmani, K. Le Barbu
11:20 — 72. Roles of entropy and enthalpy in the chiral recognition of amines by dimethyldiketopyridino-18-crown-6 in the gas phase. D. V. Dearden, Y. Liang, J. S. Bradshaw
11:40 — 73. Near-quantitative asymmetric induction in chiral supercritical fluids. R. A. Ferrieri, D. Chertoff

Section E
Unknown Site/Unknown Room
Potential Energy Surfaces: From Polyatomics to Macromolecules
Gas-Phase Polyatomics: Experiment
G. Schatz, Presiding

8:20 — 74. Intermolecular interactions of hydroxyl radicals on reactive potential energy surfaces. M. I. Lester
9:00 — 75. Solvent-mediated intermolecular interactions: Molecular clusters in liquid helium. R. E. Miller, K. Nauta, D. Moore, M. Ishiguro
9:40 — 76. Acetylene at the threshold of isomerization. M. P. Jacobson, R. W. Field, M. Silva, Z. (. Duan
10:20 — Intermission.
10:40 — 77. Vibrational spectroscopy up to 4 eV by two-step excitation. K. K. Lehmann, R. Martinez
11:20 — 78. Spectroscopic determination of vibrational potential energy surfaces of molecules in the indan family in their S0 and S1(p, p*) electronic states. J. Laane, K. Morris, S. Sakurai, E. Bondoc, N. Meinander, Z. Arp
11:40 — 79. Resonance Raman excitation profiles of carbazole/TCNE: Interference effects between nearby potential surfaces. A. M. Kelley, D. S. Egolf, M. R. Waterland

Surface Chemistry Symposium in Honor of Gabor A. Somorjai
Cosponsored with Division of Colloid and Surface Chemistry

Catalysis for the Future
Cosponsored with Catalysis & Surface Science Secretariat

Combinatorial Approach to Materials Development
Cosponsored with Materials Chemistry Secretariat

MONDAY AFTERNOON

1:00 — 80. Award Address (Peter Debye Award in Physical Chemistry, sponsored by DuPont.). Physical chemistry at the turn of the century: A science of complexity and simplicity. P. G. Wolynes

Section B
Unknown Site/Unknown Room
Patterning, Functionalization, and Reactivity of Complex Solid Surfaces
Patterned Surfaces for Biological Applications
Cosponsored with Division of Colloid and Surface Chemistry
J. E. Reutt-Robey and D. Doren, Organizer
N. Lewis, Presiding

1:45 — Introductory Remarks.
1:55 — 81. Simple approach for preparing patterned, micron-scale corrals for controlling cell growth. R. M. Crooks, P. Ghosh, W. M. Lackowski, M. L. Amirpour, M. V. Pishko
2:35 — 82. New methods for patterning supported lipid bilayers. J. S. Hovis, S. G. Boxer
2:55 — 83. AFM imaging of molecular reorganization in lipid bilayers induced through ion recognition. D. Y. Sasaki, J. A. Last, T. A. Waggoner
3:15 — 84. Patterning protein molecules on surfaces using scanning probe lithography. G-Y. Liu, K. Wadu-methrige, N. A. Amro, S. Xu
3:55 — Intermission.
4:15 — 85. Photochemical surface modifications: Applications in gene and protein expression. J. E. Beecher
4:55 — 86. Multistep surface modification procedure for the creation of DNA arrays on chemically modified gold surfaces. R. M. Corn
5:15 — 87. Simulation of biomimetic recognition between polymers and surfaces. A. Golumbfskie, A. K. Chakraborty

Section C
Unknown Site/Unknown Room
Physical Chemistry at High Pressure and Temperature
A. P. Alivisatos and R. Jeanloz, Organizer
R. Jeanloz, Presiding

1:50 — 88. Anomalous solid-state kinetics in silica at high pressure. M. J. Aziz, S. Circone, C. B. Agee
2:30 — 89. High-pressure stability in ordered silica/surfactant composites and nanoporous silicas. S. H. Tolbert, J. Wu, X. Liu, A. Gross
3:10 — 90. Localized mechanical instabilities in glasses under high pressure. D. J. Lacks, M. Roberts
3:30 — Intermission.
3:50 — 91. Thermochemical approaches to the energetics of barely quenchable high-pressure phases. A. Navrotsky
4:30 — 92. Compression of nanocrystalline A12O3. M. B. Kruger, B. Chen, D. Penwell, L. R. Benedetti, W. Caldwell, R. Jeanloz
5:10 — 93. Equation of state and phase behavior of Al2O3. T. Çagin, E. Demiralp, W. A. Goddard

Section D
Unknown Site/Unknown Room
Aperiodic Metals and Metallic Glasses: Surface Properties
C. Jenks, Presiding

1:50 — 94. Oxidation study of i-AlCuFe quasicrystalline phase and crystalline surrounding alloys. D. Rouxel, M. Gil-Gavatz, P. Pigeat, B. Weber, J. M. Dubois
2:30 — 95. Structure of the YB66(100) surface. M. Trenary, C. L. Perkins, T. Tanaka
3:10 — 96. Science and technology of bulk metallic glasses. W. L. Johnson
3:50 — Intermission.
4:10 — 97. Molecular dynamics simulation of metallic glasses. W. A. Goddard, T. Cagin, Y. Qi, A. Strachan, G. Wang
4:50 — 98. X-ray photoelectron spectroscopy studies of bulk metallic glasses. P. A. Thiel, M. W. Heinzig, J. W. Anderegg, B. I. Wehner, D. J. Sordelet, S. Glade, W. L. Johnson
5:10 — Concluding Remarks.

Section E
Unknown Site/Unknown Room
Atmospheric Chemistry (Harold Johnston Festschrift)
Reaction Dynamics
R. C. Cohen, Presiding

1:50 — 99. Tropospheric ozone formation from biomass burning and urban releases. F. S. Rowland, D. R. Blake
2:30 — 100. Intersystem crossing and nonadiabatic product channels in the photodissociation of N2O4 near 200 nm. J. A. Mueller, B. F. Parsons, M. L. Morton, S. L. Curry, J. P. D. Abbatt, L. J. Butler
2:50 — 101. Dynamics of elementary reactions in crossed beams using photoionization detection. H. F. Davis
3:30 — Intermission.
3:50 — 102. In pursuit of slow molecules and molecular waves. D. R. Herschbach
4:30 — 103. Relating state-dependent cross sections to non-Arrhenius behavior for the Cl + CH4 reaction. H. A. Michelsen, W. R. Simpson
4:50 — 104. Reaction of O (1D) with SiH4. J. J. Lin, X. Yang, Y. T. Lee

Section F
Unknown Site/Unknown Room
Frontiers of Protein Structure and Function
Protein Folding
W. Eaton, Presiding

1:45 — 105. Fast-folding proteins. A. R. Fersht
2:20 — 106. Mechanism of folding fast: Experimental and theoretical studies of monomeric l repressor. T. G. Oas
2:55 — 107. Folding landscape of cytochrome c: The search for the whole trail. D. S. Kliger, E. Chen, R. A. Goldbeck, Y. G. Thomas, R. M. Esquerra
3:30 — Intermission.
3:50 — 108. Protein folding on a complex energy landscape. R. B. Dyer, D. T. Leeson, L. M. Gregoret, H. M. Rodriguez
4:25 — 109. Folding and unfolding of single proteins. R. Hochstrasser, D. Talaga, Y. Jia, W. A. DeGrado
5:00 — 110. Cytochrome c folding: A biphasic mechanism. D. L. Rousseau, S-R. Yeh
5:35 — 111. Prediction of protein structure by global optimization of a protein-free energy function. A. Liwo, C. Czaplewski, J. Pillardy, J. Lee, D. R. Ripoll, H. A. Scheraga

Section G
Unknown Site/Unknown Room
Potential Energy Surfaces: From Polyatomics to Macromolecules
Molecule-Surface Interactions
M. Head-Gordon, Presiding

1:50 — 112. Modeling complex processes at surfaces: Choosing the appropriate potential and the right questions to ask. B. J. Garrison
2:30 — 113. Modeling of surface reactions with combined quantum and empirical forces. M. Frenklach
3:10 — 114. Molecular interactions at the liquid/vapor interface of water. B. C. Garrett, R. S. Taylor, L. X. Dang
3:50 — Intermission.
4:10 — 115. Molecular beam and scanning probe imaging studies of surface interactions. S. J. Sibener
4:50 — 116. Dissociation and solvation of water in silica. L. R. Corrales, B. Park
5:10 — 117. Forced dynamics of single macromolecules measured by force microscopy. G. C. Walker, J. Bemis, B. B. Akhremitchev, B. Janesko, S. Al-Maawali

Combinatorial Approach to Materials Development
Cosponsored with Materials Chemistry Secretariat

Surface Chemistry Symposium in Honor of Gabor A. Somorjai
Cosponsored with Division of Colloid and Surface Chemistry

MONDAY EVENING

7:00 - 9:00

41. Ab initio calculation of nonbonded interactions: Are we there yet?. A. K. Rappé, E. R. Bernstein
48. Addition reaction of propargyl and acetylene. N. W. Moriarty, X. Krokidis, W. A. Lester, M. Frenklach
36. Electroabsorption studies on the charge-transfer band of azurin. L. Peteanu, A. Chowdhury, A. Webb, G. Loppnow
47. Energetics and dynamics of (N2)nArm clusters (n + m = 13). F. G. Amar, W. H. Jinasena
45. Intramolecular charge transfer in a series of novel porphyrin-flavin dyads: Through bond versus through space mechanisms. S. Stark, S. Gangl, D. Hermann, A. Parusel, G. Grabner, G. Koehler
40. Manipulating self-assembly with achiral molecules: An STM study of chiral segregation by achiral adsorbates. D. G. Yablon, L. C. Giancarlo, G. W. Flynn
33. Measurement of N2O fluxes from terrestrial ecosystems using FTIR techniques. J. W. Weber, K. S. Bradley, D. H. Stedman
39. Observation of pressure-dependent Stokes shift in CdSe and InP nanocrystals. C-J. Lee, U. Banin, A. B. Herhold, A. P. Alivisatos
38. Photoelectrochemical solar cells studied by time-resolved THz spectroscopy. G. M. Turner, M. C. Beard, C. A. Schmuttenmaer
42. Dynamics of transition-metal atom reactions with carbonyl-containing molecules. H. U. Stauffer, R. Z. Hinrichs, J. J. Schroden, H. F. Davis
37. Novel probes of antigen-antibody interactions and the progress of adaptive immunity. R. Jimenez, O. K. Abou-Zied, F. E. Romesberg
34. Quantifying anthropogenic influences on the atmospheric chemistry of the western Sierra. R. Cohen, M. Dillon, J. Thornton, P. Wooldridge, A. Goldstein
46. Single-molecule mechanical testing on DNA. L. A. Bottomley, P. T. Lillehei
43. Photodissociation pathways of the HNCN radical. R. T. Bise, A. A. Hoops, H. Choi, D. M. Neumark
35. Probing surface reactions of NaCl with Raman spectroscopy and AFM. C. D. Zangmeister, J. E. Pemberton
44. Pump-probe studies of the relaxation of a hot photoelectron ejected in aqueous solution. V. H. Vilchiz, A. C. Germaine, J. A. Kloepfer, V. A. Lenchenkov, S. E. Bradforth
49. Toward understanding titanium-silicalite: O-17 NMR spectroscopy and exchange reactivity studies. S. M. Crawford, B. L. Phillips
50. Line-narrowed fluorescence spectra of models for interchain interactions in poly(phenylenevinylene). A. M. Kelley, K. Verdal, J. T. Godbout, G. C. Bazan, T. L. Perkins, G. P. Bartholomew

Surface Chemistry Symposium in Honor of Gabor A. Somorjai
Poster Session
Cosponsored with Division of Colloid and Surface Chemistry

TUESDAY MORNING

8:00 — 118. Lithographic techniques for the formation of nanoscopic features. G. M. Wallraff
8:40 — 119. Nanomaterials syntheses on electrode surfaces. R. Penner
9:20 — 120. Multiple-ink-dip pen nanolithography. C. A. Mirkin, S. Hong, L. M. Demers, J. Zhu, A. A. Eidelman
10:00 — 121. Rubber stamps, flexible molds, and conformable photomasks: Tools for nanopatterning surfaces with applications in organic electronics, plastic lasers, and conventional microelectronics. J. A. Rogers, J. Prybyla, Z. Bao, A. Dodabalapur

Section B
Unknown Site/Unknown Room
Physical Chemistry at High Pressure and Temperature
D. Dlott, Presiding

8:00 — 122. Polymerization of carbon dioxide at high pressures and temperatures. C-S. Yoo
8:40 — 123. Use of luminescence at high pressure and under controlled stretch to characterize processes in polymer media. H. G. Drickamer
9:20 — 124. Reentrant P-T phase behavior for water-soluble polymers: A measure of hydrophobicity at high pressure?. H. E. King
10:00 — 125. Synthesis of nitrogen materials using photolysis of sodium azide at pressure. S. M. Peiris, T. P. Russell

Section C
Unknown Site/Unknown Room
Physical Chemistry of Chirality
Visualization of Molecular Chirality Through Electronic States
K. Rupnik, Presiding

8:00 — 126. Raising flags: Chemical marker group STM probes of self-assembly and chirality at liquid-solid interfaces. D. G. Yablon, L. C. Giancarlo, H. Fang, G. W. Flynn
8:40 — 127. Scanning tunneling microscopy investigation of chiral dendrimers. B. A. Hermann, U. Hubler, J. Hitz, H. P. Lang, H-J. Güntherodt, T. Sifferlen, G. Greiveldinger, P. B. Rheiner, P. Murer, D. Seebach
9:20 — 128. Nonlinear wavepacket interferometry for chiral and achiral molecules. J. A. Cina
10:00 — 129. Interaction of heptahelicene with metal single-crystal surfaces. K-H. Ernst, M. Böhringer, Y. Kuster, R. Fasel
10:20 — 130. Simulation of chiral molecular mobiles. J. Vacek, A. Prokop, J. Michl

Section D
Unknown Site/Unknown Room
Atmospheric Chemistry (Harold Johnston Festschrift)
Reaction Rate Theory
D. Herschbach, Presiding

8:00 — 131. Strange mass-independent isotopic behavior and rate constant ratios for ozone. R. A. Marcus, B. C. Hathorn
8:40 — 132. Radical-molecule reactivity: The battle between energy, overlap, and mixed states. J. G. Anderson, N. M. Donahue, J. S. Clarke
9:20 — 133. Use of ab initio quantum mechanics to estimate rate constants. D. M. Golden, J. P. Senosiain, C. B. Musgrave
10:00 — 134. Which chemical reaction rates can be calculated accurately?. C. B. Moore, J. C. Crane, W. Y. Fan, I. J. Kalinovski, A. M. Mann, T. Mazur, A. Mellinger, R. Tadday, E. A. Wade, P. A. Wright

Section E
Unknown Site/Unknown Room
Frontiers of Protein Structure and Function
Membrane Peptides, Proteins
S. J. Opella, Presiding

8:20 — 135. Structure, dynamics, and function of ion channels: A solid-state NMR study. A. Ramamoorthy
8:55 — 136. Energetics of folding proteins into membranes. S. H. White
9:30 — 137. Structure-function studies of membrane receptor proteins. S. O. Smith
10:05 — 138. Thermodynamics of the membrane-induced coil-to-a-helix transition. J. Seelig

Section F
Unknown Site/Unknown Room
Potential Energy Surfaces: From Polyatomics to Macromolecules
Water and Aqueous Solutions
L. Dang, Presiding

8:00 — 139. Solvation and photodissociation dynamics of alkali halides in water clusters. B. M. Ladanyi, G. H. Peslherbe, J. T. Hynes
8:40 — 140. Potential function for H2O interactions free of point charges: Application to liquid water and ice surface. H. Jonsson
9:20 — 141. Multidimensional potential surface for water and its implications. F. H. Stillinger
10:00 — 142. Molecular dynamics studies of solvation. M. L. Klein

Section G
Unknown Site/Unknown Room
Awards Symposium in Physical Chemistry
D. M. Neumark, Presiding

11:00 — 143. Award Address (E. Bright Wilson Award in Spectroscopy, sponsored by Rohm and Haas Co.). Solution NMR of isotopically enriched proteins. A. Bax
11:40 — 144. Award Address (ACS Award in Theoretical Chemistry, sponsored by IBM Corp.). Quantum chemistry in the year 3000. E. R. Davidson

Surface Chemistry Symposium in Honor of Gabor A. Somorjai
Cosponsored with Division of Colloid and Surface Chemistry
 

TUESDAY AFTERNOON

1:20 — 145. Award Address (ACS Award for Creative Research in Homogeneous or Heterogeneous Catalysis, sponsored by The Shell Oil Foundation.). Surface science of heterogeneous catalysis: The state of the art, its frontiers, and new directions. G. A. Somorjai
2:00 — 146. Award Address (George A. Olah Award in Hydrocarbon or Petroleum Chemistry, sponsored by .). NMR and theoretical studies of reactions on solid catalysts. J. F. Haw
2:40 — 147. Award Address (Earle B. Barnes Award for Leadership in Chemical Research Management, sponsored by The Dow Chemical Co.). Journey at the frontiers of materials science. G. A. Samara
3:20 — Intermission.
3:40 — 148. Award Address (The Irving Langmuir Award in Chemical Physics, sponsored by The General Electric Foundation.). What makes water wet? Terahertz and IR cavity ringdown spectroscopy results for water clusters. R. J. Saykally
4:20 — 149. Award Address (Joel Henry Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids, sponsored by Exxon Research and Engineering Company and Exxon Chemical Co.). Melt viscosities of hydrocarbons and their intrinsic viscosities of their solutions from a simple theory. H. Frisch
5:00 — 150. Award Address (Nobel Laureate Signature Award for Graduate Education in Chemistry, sponsored by Mallinckrodt Baker Inc.). Reaction dynamics of vibrationally excited molecules: Cl + CH4 (u3 = 1) and Cl + HD (v = 1). S. A. Kandel

WEDNESDAY MORNING

8:20 — 151. Organic surface science: Combining order and complexity using self-assembly. C. Wöll
9:00 — 152. Patterning disorder in self-assembled monolayers on a nanometer scale. J. Aizenberg
9:40 — 153. Structure-property relationships for chromophore adsorption on van der Waals surfaces. B. Parkinson, M. Stawasz, N. Takeda
10:20 — Intermission.
10:40 — 154. Liquid-crystal alignment by a patterned substrate: Simulation studies. R. L. B. Selinger, J. Xu
11:20 — 155. Using liquid crystals to image reactions on surfaces with micrometer resolution. N. Abbott, R. Shah, J. Skaife

Section B
Unknown Site/Unknown Room
Physical Chemistry at High Pressure and Temperature
S. Tolbert, Presiding

8:20 — 156. Coherent time-resolved spectroscopy at high pressure. K. A. Nelson
9:00 — 157. Electronic, vibrational, phonon, and acoustic dynamics in molecular crystals, glasses, and metals under high pressure. E. L.Chronister
9:40 — 158. Shock-wave-induced chemical decomposition in condensed energetic materials. Y. M. Gupta
10:20 — Intermission.
10:40 — 159. Ultrafast spectroscopy of nanoshocks in molecular materials. D. D. Dlott, S. A. Hambir, H. Kim
11:20 — 160. Quantum mechanical simulations of chemical reactions in high-stress and high-pressure environments in solids. E. Kaxiras, I. Park, M. Elstner, U. Waghmare, N. Choly

Section C
Unknown Site/Unknown Room
Physical Chemistry of Chirality
Recognition, Assembly, and Growth of Chiral Structures: Solids and Surfaces
D. Sholl, Presiding

8:20 — 161. Guiding polar assembly of guest molecules in inclusion compounds. M. D. Ward, J. A. Swift
9:00 — 162. Chiral autocatalysis and selectivity in the vicinity of solid surfaces. D. K. Kondepudi
9:40 — 163. Chirality at solid surfaces. G. Attard, J. Feliu, J. Clavilier
10:20 — Intermission.
10:40 — 164. Enantiospecific properties of chiral single-crystal surfaces. A. J. Gellman, J. Horvath, D. S. Sholl, T. Power
11:20 — 165. Absolute chirality determination and asymmetric induction at a silicon surface. R. A. Wolkow, G. P. Lopinski, D. J. Moffatt

Section D
Unknown Site/Unknown Room
Frontiers of Protein Structure and Function
Membrane Proteins
R. G. Griffin, Presiding

8:35 — 166. Generation of rotation by ATP synthase. J. E. Walker
9:10 — 167. Structure and function of b-barrel membrane proteins. G. E. Schulz
9:45 — 168. Crystallographic structure of bacteriorhodopsin. J. K. Lanyi
10:20 — Intermission.
10:40 — 169. NMR spectroscopy and functional genomics. S. J. Opella
11:15 — 170. Structural studies of a gated mechanosensitive channel. D. C. Rees

Section E
Unknown Site/Unknown Room
Potential Energy Surfaces: From Polyatomics to Macromolecules
Macromolecules/Molecules of Biological Interest
B. Honig, Presiding

8:20 — 171. Molecular dynamical simulations of molecules of biological interest. P. A. Kollman
9:00 — 172. From water models to protein-ligand binding. W. L. Jorgensen, M. W. Mahoney, D. J. Price, J. Tirado-Rives
9:40 — 173. Dielectric response and electrostatic interactions in protein stability. C. L. Brooks III, H. Minoux, B. N. Dominy
10:20 — Intermission.
10:40 — 174. Understanding membrane permeation through simulation. T. R. Stouch
11:20 — 175. Nonstationary stochastic dynamics and its role in protein folding. R. Hernandez
11:40 — 176. Structure and spectra of green fluorescent protein chromophore. H. Y. Yoo, J. A. Boatz, V. Helms, J. A. McCammon, P. W. Langhoff

Surface Chemistry Symposium in Honor of Gabor A. Somorjai
Cosponsored with Division of Colloid and Surface Chemistry

WEDNESDAY AFTERNOON

1:20 — 177. Colloidal monolayers and multilayers as templates for nanostructure control. V. L. Colvin, P. Jiang, J. Kacher, M. E. Turner, K. Kulinowski, K. Firestone
2:00 — 178. Self-assembled multilayers via molecular layer epitaxy. S. Yitzchaik
2:40 — 179. Dynamics of liquid-crystalline films confined at the nanoscale. R. G. Nuzzo
3:00 — Intermission.
3:20 — 180. Patterned growth of nanotubes on surfaces. H. Dai
4:00 — 181. Nanowire assemblies for a molectronic computer. E. W. Wong, J-Y. Yu, S-W. Chung, J. R. Heath
4:40 — 182. Direct growth of single-walled carbon nanotube scanning probe microscopy tips and application to ultrahigh-resolution chemical force microscopy and structural imaging. C. L. Cheung, J. H. Hafner, L. Chen, C.M. Lieber

Section B
Unknown Site/Unknown Room
Physical Chemistry at High Pressure and Temperature
C. S. Yoo, Presiding

2:00 — 183. High-pressure studies of quantum tunneling reactions. I. Y. Chan
2:40 — 184. Rotation-translation of H2 in water and ice. H. L. Strauss
3:20 — Intermission.
4:00 — 185. Simple molecular systems at very high pressures. R. J. Hemley, H-K. Mao
4:40 — 186. Liquids, glasses, and phase transitions via the pressure variable. C. A. Angell, G. Wolf, K. Smith, J. Yarger, Z. Qing, J. Green

Section C
Unknown Site/Unknown Room
Physical Chemistry of Chirality
Chiral Surfaces: Liquids and Biological Systems
A. McDermott, Presiding

1:20 — 187. Chirality in 2-D at liquid interfaces. M. Lahav, L. Leiserowitz
2:00 — 188. Formation of chiral structures in monolayers of single- and multiple-chain amphiphiles. G. Brezesinski
2:40 — 189. Structures of Gramicidin D deduced from vibrational circular dichroism. P. L. Polavarapu, C. Zhao
3:20 — Intermission.
3:40 — 190. Nonlinear optical studies of chiral molecules at interfaces. M. C. Messmer, R. L. Pizzolatto, L. K. Wolf, Y. J. Yang
4:20 — 191. Second harmonic generation of chiral biomolecules in biological membrane interfaces. A. Lewis

Section D
Unknown Site/Unknown Room
Frontiers of Protein Structure and Function
Membrane Proteins
R. B. Gennis, Presiding

1:35 — 192. Dipolar recoupling and dynamic nuclear polarization in biological solids. R. G. Griffin
2:10 — 193. Action of agonists and antagonists on the AMPA GluR2 receptor ligand binding core defined by X-ray crystallography. E. Gouaux, N. Armstrong
2:45 — 194. Unnatural amino acid incorporation in ion channels. H. A. Lester, D. A. Dougherty
3:20 — Intermission.
3:40 — 195. Structure and simulated function of bacterial porins. T. Schirmer
4:15 — 196. Characterization of transport properties of mitochondrial and procaryotic membrane proteins (ADP/ATP carrier, bacteriorhodopsin). E. Bamberg, S. Geibel, T. Gropp, B. Kelety, G. Nagel, M. Klingenberg
4:50 — 197. Structural studies on the cytochrome bc1 complex from bovine heart. S. Iwata

Section E
Unknown Site/Unknown Room
Potential Energy Surfaces: From Polyatomics to Macromolecules
Continuum Models
M. Dupuis, Presiding

1:20 — 198. Electrostriction effects on reactions in supercritical water. S. C. Tucker, D. F. Parsons
2:00 — 199. Implicit and explicit models for calculations of electrostatic energies in proteins. A. Warshel
2:40 — 200. Use of continuum solvent models in the analysis of protein structure and function. B. Honig
3:20 — Intermission.
3:40 — 201. Interpolated, multilevel, and implicit potential surfaces for chemical dynamics. D. G. Truhlar, Y-Y. Chuang, J. C. Corchado, C. J. Cramer, P. L. Fast, M. Harris, Y. Kim, B. J. Lynch, J. M. Rodgers, C. M. Tratz, J. Villa, P. Winget, J. Xidos
4:20 — 202. Potential energy surfaces in open ionic channels: The result of charge. B. Eisenberg
4:40 — 203. Continuum theory of solvation in quadrupolar solvents: I--Formulation. J. Jeon, H. J. Kim

WEDNESDAY EVENING

204. Thermal analysis of NTO: Competitive sublimation and condensed phase decomposition of a high explosive. G. T. Long, B. A. Brems, C. A. Wight

Atmospheric Chemistry.

205. Anomalous fractionation of oxygen isotopes in stratospheric carbon dioxide: From ozone production and transport to global biospheric productivity. K. A. Boering, T. Jackson, M. H. Thiemens, M. Bender, E. Atlas
206. Depletion kinetics of chromium atoms by sulfur dioxide. R. E. McClean
207. Detection and quantification of bromine radicals in aqueous solutions using allyl alcohol. C. Anastasio, B. M. Matthew
208. Determination of the IR spectra of alkyl peroxy radicals. S. Nickolaisen, J. Cabrera, S. Sharma, D. Mah
209. Modeling photochemical isotope fractionation of stratospheric trace gases. M. C. McCarthy, K. A. Boering, P. S. Connell, D. A. Rotman
210. Photodissociation of chlorinated atmospheric species. S. Nickolaisen, B. Stahl
211. 1,2 FCl exchange as an intermediate step in a 1,3 HCl elimination?. G. L. Heard, B. E. Holmes
212. Ab initio study of the kinetics of the reactions of ClO radicals with CHxCl4-x(x = 1-4) over the temperature range 200 - 2500 K. F. Louis, C. A. Gonzàlez, R. E. Huie, M. J. Kurylo, J-P. Sawerysyn
213. Atmospheric kinetics of CF3CFHO radical reactions. R. W. Carr, F. Wu
214. Atmospheric peroxy radical measurements using chemical ionization. C. A. Cantrell, D. Tanner, L. Mauldin, F. Eisele
215. Direct, pressure-dependent measurements of OH and H yields from the gas-phase reaction of ozone with alkenes. J. H. Kroll, N. M. Donahue, J. S. Clarke, K. L. Demerjian, J. G. Anderson
216. Enhancement of a tunable diode laser absorption spectrometer used for tropospheric trace-gas measurement. B. P. Wert, A. Fried, B. Henry, J. R. Drummond
217. Gas-phase kinetic measurements of HO2 with O3 and NO2 using a turbulent flow reactor. S. C. Herndon, P. W. Villalta, D. D. Nelson, M. S. Zahniser, C. E. Kolb
218. Heat of formation of OBrO: An experimental photoionization study. R. B. Klemm, R. P. Thorn, L. J. Stief, T. J. Buckley
219. Heterogeneous uptake of gas species on organic liquids: Ethylene glycol and octanol. D. R. Worsnop, J. T. Jayne, C. E. Kolb, Y. Li, H. Zhang, P. Davidovits
220. High-pressure flow reactor product studies of reactions between HOx + NOx. T. J. Dransfield, N. M. Donahue, J. G. Anderson
221. Ionic control of radical-molecule reactivity: Avoided curve-crossings, normal modes, and imaginary frequencies. N. M. Donahue, J. S. Clarke, J. G.Anderson
222. Kinetics of Cl2 generated by laser flash photolysis of K2S2O8 and NaCl in aqueous solution. X-Y. Yu, Z-C. Bao, J. R. Barker
223. Kinetics of cloud droplet activation. S. E. Schwartz
224. Labile NOy detection by thermal decomposition/laser-induced fluorescence. D. A. Day, R. C. Cohen
225. Measurement of N2O and CO2 fluxes from biological soil crusts using FTIR techniques. K. S. Bradley, D. H. Stedman
226. Measurements of landscape-scale fluxes of carbon dioxide in the Peruvian Amazon by vertical profiling through the convective boundary layer. L. R. Kuck, T. Smith, B. B. Balsley, D. Helmig, M. L. Jensen, J. A. Bognar, J. W. Birks, T. J. Conway, P. P. Tans, K. Davis, R. V. Arrieta, R. Rodriquez
227. Modeling photochemically perturbed OH in the atmosphere. G. P. Smith, D. R. Crosley
228. Ozone depletion issues regarding the tropospheric oxidation of n-propyl bromide. K. O. Patten, D. J. Wuebbles
229. Photo-induced isotopic fractionation of stratospheric nitrous oxide. C. E. Miller
230. Photodissociation of HNO4 in the near-IR. H. Zhang, C. M. Roehl, P. O. Wennberg, S. P. Sander, G. A. Blake
231. Photostability of pyrromethene laser dyes. W. N. Sisk, V. Williams, C. Jarman
232. Proton transfers at the ice surface relevant for stratospheric ozone depletion. J. T. Hynes, R. Bianco
233. Rate constants and kinetic isotope effect of the unimolecular decomposition of chemically activated CF2ClCF2CH3 and CF2ClCF2CD3: A novel 1,2-FCl rearrangement. B. E. Holmes, M. O. Burgin, G. L. Heard
234. Rates of reaction for cyclopropane and CHF2OCHF2 (HFOC-134) with OH radicals. E. W. Wilson Jr, A. A. Sawyer
235. Rates of reaction of OH with fluoroalkene CFC substitutes. S. L. Laursen, A. R. Ravishankara
236. Reflectance absorption IR and temperature programmed desorption of H2O:HBr thin films of varying stoichiometry from <1:1 to 1:5. V. H. Grassian, S. R. Carlo
237. Stratospheric aerosol and gas experiment data available from the Langley Atmospheric Sciences Data Center. K. L. Morris, W. P. Chu
238. Sum frequency generation by water on supercooled sulfuric acid solutions at stratospheric temperature. M. J. Shultz, C. Schnitzer, S. Baldelli
239. Toward the implementation of a computational chemistry screening tool for the kinetics of H-atom abstraction reactions: Search for efficient theoretical methodologies. C. A. Gonzàlez, F. Louis, T. C. Allison, R. E. Huie, M. J. Kurylo
240. Vertical profiles of volatile organic compounds using CFC reference compounds. C. M. Karbiwnyk, C. S. Mills, D. Helmig, J. W. Birks
241. Oxygen isotope effects in the production and removal of atmospheric carbon monoxide. R. E. Weston
242. Atmospheric fate of alkoxy radicals from isoprene: A computational study. T. S. Dibble, W. Deng
243. Density-functional theory study of reaction of OH radical with CH3SCH3. L. Wang, J. Zhang
244. Laser-induced fluorescence spectroscopy of tert-pentoxy and 3-pentoxy radicals. T. S. Dibble, C. Wang, W. Deng, L. Shemesh, D. Katz
245. Real-time measurement of atmospheric gases by mass spectrometry techniques. D. Helmig, K. Schulz, J. Birks
246. Spectroscopy and dynamics of the d2-methoxy radical, CHD2O. C. B. Moore, I. Kalinovski, W. Y. Fan
247. Theoretical investigation of the OH + NO2®HNO3 reaction: The thermodynamic effect of a single water molecule on triplet-singlet intersystem crossing. M. E. Gomez, C. A. Davey, J. D. Evanseck
248. Kinetics of hydrocarbons at low temperature: Suggestions based on photochemical models in the outer solar system. A. Y. T. Lee, Y. L. Yung, J. I. Moses
249. Computational studies of OH radical generation from alkene ozonolysis. K. T. Kuwata, J. D. Fenske, S. E. Paulson, K. N. Houk
250. Near-IR linestrength measurements of hydroperoxy radicals. D. B. Oh, A. C. Stanton, L. Christensen
251. Heterogeneous interactions of NO2 with aqueous surfaces. J. L. Cheung, Y. Li, J. Boniface, Q. Shi, P. Davidovits, D. R. Worsnop, J. T. Jayne, C. E. Kolb
252. High temperature studies of N2+ reactions with CO2, SO2 (300-1400 K). A. J. Midey, I. Dotan, A. A. Viggiano
253. Calculating chemically activated rates and fall-off: OH + NO2. D. M. Matheu, W. H. Green Jr
254. Heterogeneous chemistry of acetone and methanol in sulfuric acid solutions: Implications for the upper troposphere. M-T. Leu, S. M. Kane, R. S. Timonen
255. Characterization of a low-pressure exchanging virtual impactor for in situ analysis of atmospheric aerosols. J. E. Boulter, A. M. Middlebrook, D. M. Murphy, J. W. Birks
256. Use of atomic force microscopy to study gas-solid reactions of carbonaceous particles. A. E. Michel, K. L. Rowlen, J. W. Birks
257. Kinetics and mechanism of chlorine atom reactions with polyaromatic hydrocarbons. S. Hewitt, D. Robichaud, C. Frez, J. Sherman, Z. Medico, M. Luu
258. Characterization of plasma-treated TiO2 photocatalyst with visible light activity for NO oxidation using ESR. I. Nakamura, N. Negishi, S. Kutsuna, T. Ihara, S. Sugihara, K. Takeuchi
259. Kinetics and branching ratio measurements for the C2H5O2 + NO reaction. M. J. Elrod, D. L. Ranschaert, N. J. Schneider

Frontiers of Protein Structure and Function.

260. NMR structure and dynamics of a protein "in action": Transiently phosphorylated "switch" in bacterial signal transduction. D. Kern, B. Volkman, D. Wemmer
261. Conformation and dynamics of extensively labeled solid proteins by solid-state NMR. M. Hong, E. deAzevedo, S. B. Kennedy, T. P. Russell, D. Tirrell
262. Electrostatic interactions in ATP synthase: Implications for the catalytic mechanism. L. D. Gelb, D. A. Beratan
263. Energy space of triangular coding. O. Gurel, D. Gurel
264. FTIR investigation of the secondary conformation of MBP. R. M. Simmons, L. M. Ng, J. Varady, S-S. Sung
265. Hard-wired proteins: Anisotropic long-range coupling in blue copper proteins. G. R. Loppnow, M. A. Webb, E. Fraga
266. Nuclear electric quadrupole coupling tensors in amino acid and peptide hydrohalides. M. O. Okuom, R. L. Yung, G. S. Harbison
267. Pure nuclear quadrupole resonance of the copper site in (Cu, Zn) superoxide dismutase. G. S. Harbison, R. Subramanian, M-Y. Liao
268. Vibrational spectroscopy investigation of conformation and architecture of proteins in various environments and with relevance to physical properties and function. J. D. Chesko
269. Zero-field NMR in high-field with magic-angle spinning. J. D. Walls, R. H. Havlin, W. B. Blanton, H. M. L. Bitter, A. Pines
270. DNA repair by photolyase: Theoretical study of docking, dynamics, and electron transfer between photolyase catalytic cofactor FADH- and DNA pyrimidine dimer. J. Antony, D. M. Medvedev, A. A. Stuchebrukhov
271. Effects of mutations on the redox potential of ferredoxin: A molecular dynamics study. E. A. Dolan, T. Ichiye
272. Effects of water on the redox potential in Clostridium pasterianum rubredoxin: A molecular dynamics study. J. T. Fischer, T. Ichiye
273. Molecular determinants of the increased redox potential of the rubredoxin-like domain of rubrerythrin. C. Ergenekan, T. Ichiye
274. Nitric oxide and organic ligand complexes of myoglobin cavity mutant H93G. M. R. Thomas, S. G. Boxer
275. Redesigning the hydrophobic core of a model b-sheet protein: Destabilizing traps through a threading approach. J. M. Sorenson, T. Head-Gordon
276. Redox potentials of Rieske proteins: Computational studies. Q. Xie, T. Ichiye
277. Structure of filament spun by silkworm in different stages: Bombyx mori and wild silkworm. S-I. Inoue, N. Tanaka, Y. Magoshi, J. Magoshi
278. Folding free energy surface of a three-stranded b-sheet protein. B. D. Bursulaya, C. L. Brooks III

Patterning, Functionalization, and Reactivity of Complex Solid Surfaces.

282. Hierarchical structuring of porous solids by multiple templating and surface modifications. A. Stein, B. T. Holland, H. Yan, C. F. Blanford
283. Monte Carlo dynamics study of polymers in random disordered media. S-J. Lee, A. K. Chakraborty
279. Adhesion forces measured by atomic force microscopy in humid air. D. L. Sedin, K. L. Rowlen
284. Orientation-controlled monolayer assembly of zeolite crystals over substrates. K. B. Yoon
285. Photodeposition of bragg gratings in glass and on optical fiber. H. D. Gafney, D. Sunil, A. W. McQuade, G. Ye
280. Chemical contrast in nanoscale IR imaging of polymer films. B. B. Akhremitchev, G. C. Walker
286. Solid-state 29Si and 13C NMR studies of methyl-terminated silica surfaces. G. E. Maciel, T. Tao
287. Study of interactive free energy relationships on ruthenium(III) catalyzed oxidation of phenyl styryl ketone and its substituted analogs by V(V) in acid medium. A. Sepuri
288. Synthesis and evaluation of functionalized ordered mesoporous silica spheres for the removal of heavy metals from aqueous streams and the separation of olefin-paraffin mixtures. R. I. Nooney, E. Maginn, D. Moore
281. Grazing incidence surface X-ray absorption fine structure study of alkanethiols adsorbed on Au, Ag, and Cu. P. N. Floriano, O. Schlieben, E. E. Doomes, I. Klein, J. Janssen, J. Hormes, E. D. Poliakoff, R. L. McCarley
289. Two electrochemical methods for functionalization of porous silicon with alkynes. M. P. Stewart, E. G. Robins, J. M. Buriak
290. Tapping mode AFM studies of photoreactions on individual submicron TiO2 particles. W. E. Farneth, R. S. McLean, J. D. Bolt, E. Dokou, M. A. Barteau

Physical Chemistry at High Pressure and Temperature.

291. Calculation of the thermodynamic properties of gaseous argon from the intermolecular potential using a virial coefficient method. L. Biolsi, P. M.Holland

Physical Chemistry of Chirality.

292. Chiral domain formation in cocrystallization of wild-type and mutant streptavidin. S. J. Farah, S-W. Wang, C. R. Robertson, A. P. Gast
293. Possible measurement of the parity-violating energy difference between enantiomers from weakly chiral "Schrodinger's cat" molecules. A. J. MacDermott
294. Probing 2-D chirality. L. Hecht, L. D. Barron
295. STM imaging of chiral isophthalic and terephthalic acids on graphite. S. De Feyter, A. Gesquière, F. De Schryver, C. Meiners, K. Müllen
296. Vibrational circular dichroism in the near-IR: What kind of information can we get and how. S. Abbate, G. Longhi
297. Electroabsorption of cyanine dimers bound to duplex DNA: Effect of exciton coupling on excited-state dipole moments and polarizabilities. L. Peteanu, A. Chowdhury, I. Raheem, B. Armitage, N. Christopher, D. Yaron
298. Linear electro-optic effects in chiral liquids. P. Fischer, A. D. Buckingham
299. Prediction of absolute stereochemistry and structure-function relations to understand chirality propagation. R. Kondru, P. Wipf, D. Beratan
300. Reflection optical octivity experiment with birefringent crystals. E. Georgieva
301. Theory of chiral modulations and fluctuations in smectic-A liquid crystals under an electric field. J. V. Selinger, J. Xu, R. L. B. Selinger, B. R. Ratna, R. Shashidhar
302. Measurement of circular polarization in the near-IR luminescence from chiral lanthanide(III) complexes. J. P. Riehl, C. L. Maupin
303. Chiral recognition probed by Stern-Volmer luminescence-quenching kinetics. J. P. Bolender, A. Meyers, J. Cordaro, R. S. Ries

Potential Energy Surfaces From Polyatomics to Macromolecules.

304. Pure vibrational spectroscopy of polyatomic molecules. W. F. Polik
305. Searching for chemistry on isopotentials. K. K. Irikura, R. D. Johnson III
306. Statistical mechanics of water clusters. G. K. Schenter, S. M. Kathmann, B. C. Garrett
307. Studies of water, aqueous solutions, and proteins using polarizable potential models. S. W. Rick
308. Trajectories on the potential energy surface of C(3Pj) reacting with acetylene. R. J. Doerksen, M. P. Head-Gordon, R. I. Kaiser, Y. T. Lee
309. Continuum theory of solvation in quadrupolar solvents: II--Application. J. Jeon, H. J. Kim
310. Coulomb force engine for density-functional theory calculations. Y. Shao, M. Head-Gordon
311. Highly accurate real-space method for fully ab initio density-functional theory calculations. P. K. Venkatesh
312. Molecular dynamics simulation study of dielectric relaxation of water at ambient and elevated temperatures. H. Kim, C-N. Yang
313. Theoretical study of hydrogen abstraction from ethane by small radicals. J. P. Senosiain, C. B. Musgrave, D. M. Golden
314. Accelerating rare events in ab initio molecular dynamics simulations. U. Rothlisberger, J. H. B. VandeVondele
315. Basis set extrapolations in the construction of accurate potential energy surfaces. K. A. Peterson
316. Calculating the mechanical strength of a covalent bond. M. K. Beyer
317. Capture of neutral atoms by Rydberg state species probed using mass-analyzed threshold ionization. W. Kong, X. S. Peng, J. Abbott
318. Direct ab initio dynamics calculations for the thermal rate constants of the reaction COCH3®CO + CH3. Y. Kim, Y. Kim
319. Direct probing of low-frequency intermolecular modes in liquids using femtosecond THz pulse spectroscopy. C. A. Schmuttenmaer, G. M. Turner, M. C. Beard, D. S. Venables
320. Dual basis sets for electron correlation calculations. K. Wolinski, P. Pulay
321. Dynamics of neutral transition metal atom reactions with simple hydrocarbons. H. F. Davis, H. U. Stauffer, R. Z. Hinrichs, J. J. Schroden
322. Functional significance of carbonmonoxy myoglobin tier-1 conformational substates and transitions studied by conformational flooding simulations. J. D. Evanseck, B. G. Schulze, H. Grubmuller
323. Gas-phase acidity of the acidic amino acids: Experiment and theory. S. A. Fields, W. D. Price
324. High-resolution photofragment translational spectroscopy with vibrational quantum state resolution: Photodissociation of CH3I at 266 nm. G. Li, S-U. Heo, H. J. Hwang
325. Hydrogen bond kinetics in aqueous solutions of small amphiphilic molecules. A. Luzar
326. Measurements of directions of transition dipoles of nitrobenzene and nitrotoluene using orientation via uniform electric fields. W. Kong, K. J. Castle, X. S. Peng, J. Abbott
327. Multiple lines of conical intersections, tunneling splitting, and nondegenerate ground state in T x t2 Jahn-Teller systems. H. Koizumi, I. B. Bersuker, J. E. Boggs, V. Z. Polinger
328. Next-generation molecular optimization software: Development of a modern platform for potential energy surface characterization. C. A. Gonzàlez, T. C. Allison
329. Potential energy functions for fluoropolymer modeling. R. L. Jaffe, J. Han, L. Yang, G. D. Smith
330. Potential energy surface for the sodium trimer in the lowest quartet state. M. Gutowski, T-S. Ho, J. Higgins, J. Reho, T. Hollebeek, K. K. Lehmann, H. Rabitz, G. Scoles
331. Potential energy surface of supercooled and glassy states of matter. U. Mohanty
332. Potential energy surfaces for small molecular aggregates: Using DFT interactions for ab initio classical and quantum dynamics of microsolvation in rare gas clusters. F. A. Gianturco, F. Paesani, F. Sebastianelli
333. Prompt isomerization of the a-pinene-OH adducts as the formation pathway of acetone in the oxidation of a-pinene. J. Peeters, L. Vereecken
334. Rational design of biomimetics with QM/MM Car-Parrinello simulations. U. Rothlisberger
335. Nature of hydroiodic attachment to basic peptide residues in the gas phase. W. D. Price
336. Understanding the fluxionality of CH5+ via a rigorous analysis of its electron density. G. Merino, A. Vela
337. Theoretical study of hydrogen abstraction from ethane by small radicals. J. P. Senosiain, D. M. Golden, C. B. Musgrave
338. Computational characterization of pentammine Os(II) complexes with aromatic species. C. Trindle
339. Reversible peptide folding: Dependence on the molecular force field used. W. Damm, W. F. van Gunsteren
340. Electrostatic properties as the basis for thermostability. B. N. Dominy, H. Minoux, C. L. Brooks III
341. Development of 3-D potential energy surface plots for triatomic molecules using CURES-EC. E. C. M. Chen, D. J. Hays
342. Computing rates of reactions through floppy transition states: Methyl + propene. O. A. Mazyar, W. H. Green Jr
343. Characterization of the dissociative 1B1 excited state potential energy surface of ketene. B. Fong, X. Liu, P. B. Kelly

Biophysical.

344. Electron transfer tunneling pathways in bovine heart cytochrome c oxidase. D. M. Medvedev, A. A. Stuchebrukhov
345. Excitation energies and two-photon transition tensors of linear polyene molecules and carotenoids in light-harvesting complexes: Application of time-dependent density-functional theory. C-P. Hsu, M. Head-Gordon, G. R. Fleming
346. Laser-induced blue state of bacteriorhodopsin: Mechanistic and color regulatory roles of protein-protein interactions, protein-lipid interactions, metal ions, and pH. D. M. Sammeth, C. B. Buckman, J. Chen, M. J. C. de Baca, G. A. Gerholt, M. C. Helvenston, J. T. Kofron, M. B. Masthay
347. Morphology of 15-mer duplexes tethered to Au(111) via atomic and chemical force microscopies. M. Sam, E. M. Boon, J. K. Barton, M. G. Hill, E. M. Spain
348. Secondary structure of egg case silk protein from Latrodectus hesperus (black widow spider). B. A. Lawrence, T. L. Funk
349. Vibrational spectroscopy of gramicidin S and N-deuterated analogs. G. C. Jones, R. J. Nascimento, S. A. Broadbent, B. J. Murphy
350. Determining hydration forces in protein folding with solution scattering. G. L. B. Hura, J. M. Sorenson, R. M. Glaeser, T. L. Head-Gordon
351. Organization of bacteriochlorophyll aggregates and carotenoids in bacterial chlorosomes studied by resonance light scattering spectroscopy. J. de Paula, R. Pasternack, P. Collings, E. Gibbs, R. Blankenship
352. Vibrational Stark spectroscopy in proteins: A probe and calibration for electrostatic fields. E. S. Park, S. S. Andrews, R. B. Hu, S. G. Boxer
353. Femtosecond dynamics in model base pairs: The role of tautomerization. O. K. Abou-Zied, R. Jimenez, A. K. Ogawa, F. E. Romesberg
354. Calculation of 19F NMR chemical shifts for models of carbonic anhydrase inhibitors and their complexes with aromatics. P. R. Rablen, A. Jain, A. DerHovanessian
355. Active walker model for the protein folding. B. D. Bursulaya, C. L. Brooks III

Condensed Phase, Interfaces.

356. Sum frequency generation studies of molecular ammonia on the surface of aqueous solutions. D. Simonelli, S. Baldelli, M. J. Shultz
357. Advances of optically polarized noble gas NMR in materials. J. W. Logan, T. Meersmann, R. Simonutti, S. Calderelli, L. Kaiser, A. Pines
358. Anomalous surface-enhanced Raman spectroscopy of 4-, 3-, and 2-cyanopyridines on silver colloids. P. W. Jagodzinski, C. M. Coyle
359. Deprotonation equilibrium of 2,3-diphenyl-1,3-thiazolidin-4-ones in aqueous solution. J. Tierney, L. M. Mascavage, B. P. Baker
360. Effect of N-substitution on the kinetics of the oxidative coupling reactions of p-phenylenediames. C. W. Rushing, R. C. Thompson
361. Excited-state dipole moment of some electron donor-acceptor systems as measured by time-resolved changes in microwave dielectric absorption. A. Samanta, R. W. Fessenden
362. Temperature dependence of sodium cholate binding from aqueous solution to polymeric resins. C. K. Williams, G. R. Brown, W. C. Galley
363. Gas-phase MRI study of diffusion and flow in synthetic and biological materials. L. G. Kaiser, T. Meersmann, A. Pines
364. Molecular dynamics of radical diffusion in micelles. C. D. Bruce, M. D. E. Forbes
365. Molecular dynamics simulations of supercooled water with the SSD model. J. Kelath, T. Ichiye
366. Probing crystallization using a "lock and key" approach. L. Kelepouris, G. J. Blanchard
367. Probing defect densities and optical nonlinearities in asymmetric layered interfaces. S. B. Bakiamoh, G. J. Blanchard
368. Probing structure and dynamics at surfaces using polarization-enhanced force-detected NMR. L. A. Madsen, G. M. Leskowitz, D. P. Weitekamp
369. Queer phenomena observed in the transient process of molecular structure conversion of glutaraldehyde in aqueous solution. J-I. Kawahara, Y. Kobayashi
370. Single-molecule vibrations and conformational changes of five-membered heterocycles. J. Gaudioso, W. Ho
371. Solvatochromic measurements of 3-(2-N-methylpyrrole)-1-(2'-hydoxyphenyl)-2-propenone. T. L. Brack, C. Karampahtsis, J. Rini
372. Spectroscopic measurements of molecular orientation at surfaces. S. G. Westerbuhr, G. J. Simpson, K. L. Rowlen
373. Studies of the radiation detoxification of aqueous benzene solutions. R. J. Hanrahan, L. L. Land
374. Study of oscillatory behavior during anodic electrodissolution of iron in phosphoric acid. A. Eftekhari
375. Study of Rayleigh-Benard convection by magnetic resonance imaging. A. Jerschow
376. Thermal decomposition of a high explosive: Competitive vaporization and decomposition of liquid RDX. G. T. Long, S. Vyazovkin, B. A. Brems, C. A. Wight
377. Using NMR to study electric field molecular alignment. S. A. Riley, M. P. Augustine
378. Solvent and substituent effects on the isomerization of azobenzene. J. L. DelaCruz, G. J. Blanchard
379. Excess Gibbs free energy expressions for the acetone-chloroform-methanol ternary vapor-liquid equilibrium system. C. M. Greenlief, J. Candra
380. Kinetics and thermodynamics of a cyclodextrin/6-bromo-2-naphthol complex. M. D. Schuh, R. E. Brewster
381. Electron spin resonance studies of 25Mg+ and 67Zn+ in rare gas matrices: A systematic study of the requirements for isolating radical cations in a rare gas environment. A. C. Stowe, B. Petzoldt, J. G. Kaup, L. B. Knight Jr
382. Experimental rotational times of C60 in various organic solvents: Interesting behavior. A. A. Rodriguez, N. H. Martin, M. H. Issa, R. A. McIntyre

Gas Phase, Clusters.

383. Reaction dynamics of H with H2O using quasiclassical trajectories and a new potential surface. G. Wu, G. C. Schatz, G. Lendvay, D. C. Fang, L. B. Harding
384. High-resolution photoelectron spectra and angular distributions using velocity map imaging. J. Gascooke, S. M. Bellm, W. D. Lawrence
385. 2B1, Ã2B2, 2A1, and 2A2 states of C120+: Ab initio calculations and simulations of the He I photoelectron spectrum. F-T. Chau, D-C. Wang, D. K. W. Mok, J. M. Dyke
386. State-resolved dissociation dynamics of triplet acetaldehyde near the dissociation threshold to form CH3 + HCO. I-C. Chen, C-L. Huang, V. Chien, C-K. Ni, A. H. Kung
387. Vibrational assignment and anharmonic resonance analysis of the stimulated emission pumping spectra of HFCO (S0) up to 14,000 cm-1. T. Mazur, R. Tadday, P. A. Wright, J. C. Crane, P. Guinn, C. B. Moore, D. Walthall
388. Anion photoelectron spectroscopy of aluminum phosphide clusters. H. Gómez, T. R. Taylor, D. M. Neumark
389. Diethyl ether torsions. L. M. Casson, L. Goodman, I. Tretiakov, T. Johnson
390. Dynamics of charge-transfer-to-solvent precursor states in I-(NH3)n clusters. C. Frischkorn, M. T. Zanni, A. V. Davis, D. M. Neumark
391. Dynamics of organic peroxyacid photolysis: Direct or indirect photodissociation?. B. K. Keller, T. R. Fletcher
392. Energy relaxation dynamics of photofragments by time-resolved photothermal spectroscopy. M. Suh, W. Sung, H. J. Hwang
393. Femtosecond stimulated emission pumping applied to I2- and I2-(CO2)n clusters. C. Frischkorn, M. T. Zanni, A. V. Davis, D. M. Neumark
394. Master equation modeling of alkyl free-radical isomerization, decomposition, and collisional deactivation. J. R. Barker, N. F. Ortiz
395. 1-D Gas-phase dynamics in nanochannels. T. Meersmann, J. W. Logan, R. Simonutti, S. Caldarelli, L. Kaiser, A. Pines
396. Photodissociation dynamics of 2-butyne at 193 nm. J. C. Robinson, W. Sun, D. M. Neumark
397. Raman pump-probe experiments with polarized light in diatomic molecules. S. M. Cureton, P. B. Kelly, M. P. Augustine
398. Solvation effects on the excited state double proton transfer in 7-azaindole. D. E. Folmer, E. S. Wisniewski, A. W. Castleman
399. Thermal gas-phase electron attachment reactions of sulfuryl- and thionyl-halides at 300 K. J. Van Doren, M. Campbell, M. S. Thompson, E. M. Monaco, M. F. Wsolek
400. Ultraviolet photodissociation of NCO: Wavelength dependence of branching among product channels. S. Gómez, H. M. Lambert, P. L. Houston
401. Vibrational spectroscopy of anions by stimulated Raman pumping - photoelectron spectroscopy. M. R. Furlanetto, N. L. Pivonka, D. M. Neumark
402. Experimental and theoretical studies on the solubility of acetylene in hydrocarbons. E. M. Olano, B. Varatharajan, R. J. Cattolica, F. A. Williams, L. Flores, J. E. Crowell
403. Supersonic jet spectroscopy of p-methoxybenzyl alcohol. S. K. Kim, M-C. Yoon, D. Lee, S. J. Baek, Y. S. Choi
404. Unimolecular reaction dynamics of vinylchloride on the ground electronic potential energy surface: Excitation by chemical activation and product state distributions of HCl and Cl fragments. Y. S. Choi, S. K. Kim, S. H. Cho, W-H. Park, S-M. Lim
405. Unimolecular dissociation dynamics of trimethylphosphine ions studied by TPEPICO. O. A. Mazyar, T. Baer

Theory, Electronic Structure.

406. Vibrational Stark effect of nitriles. S. S. Andrews, S. G. Boxer
407. Second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian. S. R. Gwaltney, M. Head-Gordon
408. Effects of quantum modes in biological electron-transfer reactions. E. Lee, E. S. Medvedev, A. A. Stuchebrukhov
409. Effects of solvent molecules on the zwitterion-neutral isomerization of glycine and diglycine. S. Y. Fredericks, B. C. Husowitz, S. C. Yankay, C. A. Bauer, M. S. Gordon
410. High-performance methods for local second-order Møller-Plesset perturbation theory. M. S. Lee, M. P. Head-Gordon
411. Methyl cation affinities of N, O, S, and P lone-pair donors and the thermochemistry of peralkylated ions. C. A. Deakyne, M. Meot-Ner
412. Smoluchowski theory of dielectric friction. H. Kim, S. Dorairaj
413. Anomalous bending potentials of ten-valence-electron HXY species from ab initio calculations. E. R. Talaty, M. E. Zandler
414. Molecular intrinsic characteristic contour. Z-Z. Yang, D. X. Zhao
415. Pathways to decomposition and ionization of the diazomethyl radical (HCNN). P. E. Fleming
416. Matrix isolation and theoretical studies of intermediates in the reactions of OVCl3. B. S. Ault
417. Modeling nonadiabatic effects in H2O. D. W. Schwenke

Materials, Macromolecules, Nanotechnology.

418. Characterization of structure of amorphous C/H films from magnetic disks using solid-state NMR. C. G. Wade, G. Cho, M. Sherwood, B. Yen, C. Klug
419. Dipole moments, densities, and thermal expansion coefficients of N-substituted phthalimides. R. A. Orwoll, R. M. Bakhshi, K. D. Bakhshi, K. M. Morgan, C. Clower, R. E. Ward
420. Fluorescence studies of phospholipase A2 entrapped in silica sol-gel glasses. E. Quiñones, L. Fuentes, S. Otero, M. Reyes, R. Morales
421. Gas-phase method for large-scale production of single-walled carbon nanotubes. M. J. Bronikowski, R. K. Bradley, P. Nikolaev, P. A. Willis, D. T. Colbert, K. A. Smith, R. E. Smalley
422. Intra- and intermolecular models for chromophore aggregates in liquid-crystalline polymers. R. O. Al-Kaysi, D. Creed
423. Kinetics of the phase transformation in Ge:Sb:Te ternary alloys. E. García-García, V. Castaño, J. González-Hernández, E. F. Prokhorov, Y. V. Vorobiev
424. Modification of sol-gel SiO2 glasses by colloidal particles. F. J. García-Rodríguez, J. González-Hernández, S. Jiménez-Sandoval, Y. V. Vorobiev, A. Manzano-Ramírez
425. Nanostructured porous materials templated by colloidal crystals: From inorganic oxides to metals. O. D. Velev, P. M. Tessier, A. M. Lenhoff, E. W. Kaler
426. Patterning photonic crystals within microchannel network. P. Yang, A. Rizvi
427. Size separation and self-assembly of rod-shaped gold nanocrystals in one, two, and three dimensions. B. Nikoobakht, M. A. El-Sayed
428. Synthesis and ultrafast study of cysteine- and glutathione-capped Ag2S semiconductor colloidal nanoparticles. M. C. Brelle, J. J. Zhang, L. Nguyen, R. K. Mehra
429. Time-dependent luminescence decay kinetics of Mn(II) doped ZnS nanoclusters grown in inverse micelles. B. A. Smith, J. Z. Zhang, A. Joly, J. Liu
430. Time-resolved kinetic energy spectroscopy of carbon plasma produced by pulsed-laser ablation. S-U. Heo, D. Kwon, M. Suh, H. J. Hwang
431. UV-vis-IR absorption properties of polymer-wrapped carbon nanotubes. W. Zhao, T. Viswanathan, B. Z. Tang
432. Modeling of thermodynamic properties using neural networks. D. Richon, S. Laugier
433. Using atomic force microscopy and optical techniques to study surface-enhanced Raman scattering of rhodamine 6G dye molecules on silver nanoparticles. S. S. Wong, L. E. Brus
434. Photophysical and electronic relaxation processes in layered semiconductor nanoparticles. A. Sengupta, J. Z. Zhang
435. Kinetics of formation of J-aggregates in water solutions. I. A. Struganova

THURSDAY MORNING

8:20 — 436. Control of Si surfaces for fabrication of integrated functional nanostructures. T. Ogino, Y. Homma, H. Hibino, Y. Kobayashi, P. Kuniyil, K. Sumitomo, H. Omi, P. Finnie
9:00 — 437. STM nanofabrication using selective growth. E. Ganz
9:40 — 438. Reactivity and functionalization of silicon surfaces. C. E. D Chidsey
10:20 — Intermission.
10:40 — 439. Functionalization of porous semiconducting surfaces through organometallic chemistry. J. M. Buriak, M. P. Stewart, H. C. Choi, K. Choi
11:20 — 440. Correlation between surface alkoxylation and low surface recombination velocities of crystalline silicon. N. S. Lewis, J. A. Haber
11:40 — 441. Probing chemical interactions at the single bond level. M. Weldon, K. Raghavachari, J. Batteas

Section B
Unknown Site/Unknown Room
Physical Chemistry at High Pressure and Temperature
V. Colvin, Presiding

9:00 — 442. Transition-element and rare-earth element systems at very high pressures. H-K. Mao, R. J. Hemley
9:40 — 443. Pressure tuning in the chemical search for improved thermoelectric materials. J. V. Badding, D. A. Polvani, J-F. Meng
10:20 — Intermission.
10:40 — 444. Shape change as an indicator of mechanism in the high-pressure structural transformations of CdSe nanocrystals. J. N. Wickham, A. B. Herhold, A. P. Alivisatos
11:00 — 445. Kinetics of the solid-solid phase transition in CdSe nanocrystals. K. Jacobs, D. Zaziski, A. P. Alivisatos
11:20 — 446. High-pressure phase transitions in surfactant-capped g-Fe2O3 nanocrystals. J. Rockenberger, S. Prilliman, A. P. Alivisatos
11:40 — 447. High-pressure and high-temperature phase changes in nanocrystalline oxides. J. F. Bertone, A. Agrawal, J. Cizeron, V. L. Colvin

Section C
Unknown Site/Unknown Room
Physical Chemistry of Chirality
Advances in Chiral Spectroscropy: Nonlinear Optics
P. Rentzepis, Presiding

8:20 — 448. Sum-frequency generation from chiral liquids. A. D. Buckingham, P. Fischer
9:00 — 449. Sum-frequency generation in chiral liquids. T. A. Kulakov, M. A. Belkin, L. Yan, K-H. Ernst, Y. R. Shen
9:20 — 450. Density-functional theory of three aspects of chirality: The parity violating energy splitting, low-frequency optical activity, and chi-two. R. Harris
10:00 — Intermission.
10:20 — 451. Application of chiral symmetries in even-order nonlinear optics. A. Persoons, M. Kauranen, T. Verbiest
11:00 — 452. Chirality in nonlinear optics. A. C. Albrecht
11:40 — 453. Nonlinear circular dichroism in a liquid of chiral molecules. M-C. Schanne-Klein, H. Mesnil, F. Hache

Section D
Unknown Site/Unknown Room
Frontiers of Protein Structure and Function
Membrane Proteins
J. H. Prestegard, Presiding

8:35 — 454. Nitroxide's view of membrane protein structure and conformational switching. W. L. Hubbell, C. Altenbach, R. Langen, K. J. Oh, D. Cascio, L. Columbus, K. Hideg, K. Cai, J. Klein-Seetharaman, J. Kim, H. G. Khorana
9:10 — 455. Unifying concepts for the water/oxygen cycle in photosynthesis and respiration. G. T. Babcock, C. Tommos, C. Hoganson, D. A. Proshlyakov, M. A. Pressler
9:45 — 456. Spectroscopy, dynamics, and function of heme-copper oxidases. W. H. Woodruff, R. B. Dyer, J. A. Bailey, G. Palmer, M. Fabian, R. Gennis, M. Wikström, A. Puustinen
10:20 — Intermission.
10:40 — 457. Solid-state NMR studies of proteins with unpaired spins: Polarization and lineshape analysis. A. E. McDermott
11:15 — 458. Calculating the role of the protein in proton- and electron-transfer reactions. M. Gunner, E. Alexov

Section E
Unknown Site/Unknown Room
Potential Energy Surfaces: From Polyatomics to Macromolecules
Electronic Structure Calculations
E. Carter, Presiding

8:20 — 459. New electronic structure methods for highly correlated systems and bond breaking. M. P. Head-Gordon
9:00 — 460. Electronic structure studies of silicon surface chemistry. K. Raghavachari
9:40 — 461. Advances in the calculation of molecular potential energy surfaces. T. H. Dunning, K. A. Peterson
10:20 — Intermission.
10:40 — 462. Potential energy surfaces and dynamics from DFT: H-bonds and proton transfer and transition-metal systems. D. R. Salahub
11:20 — 463. Gas-phase organometallic reactions: Experiment and theory. J. C. Weisshaar, G. Thurau, E. Reichert
11:40 — 464. Recent developments in linear scaling quantum chemistry methods. G. E. Scuseria

THURSDAY AFTERNOON

1:20 — 465. Dynamics of pattern formation in strained metal overlayers. R. Q. Hwang, N. C. Bartelt, A. K. Schmid, J. de la Figuera, K. Pohl, O. Schaff, J. Hrbek
2:00 — 466. Adsorption of chiral molecules on naturally chiral metal surfaces. D. S. Sholl, T. D. Power, A. Asthagiri, A. J. Gellman, J. Horvath
2:40 — 467. Electrochemical nanostructuring with an STM. D. M. Kolb, J. C. Ziegler, G. E. Engelmann
3:20 — Intermission.
3:40 — 468. Photochemistry of adsorbates on complex metal support systems. K. Al-Shamery
4:20 — 469. Catalytic reduction of dioxygen and nitrate on metal monolayer-modified electrodes. A. A. Gewirth, I. Oh, S-J. Hsieh
4:40 — 470. Tuning the chemical properties of bimetallic alloys. A. V. Teplyakov, H. He

Section B
Unknown Site/Unknown Room
Physical Chemistry at High Pressure and Temperature
P. Alivisatos, Presiding

2:00 — 471. High-pressure studies of low-density silicon and low-dimensional silicides. P. F. McMillan, J. Gryko, S. K. Deb, G. K. Ramachandran, D. Patton, R. Arledge, J-M. Ward, L. Stearns, J. Dong, O. F. Sankey
2:40 — 472. Rapid solid-state metathesis reactions under pressure. R. B. Kaner, J. O’Loughlin, C. Wallace, R. Janes, R. Cumberland
3:20 — Intermission.
3:40 — 473. High-pressure resistive-heating technique for gem anvil cells. S. M. Peiris, T. P. Russell, N. M. Balzaretti, E. J. Gonzalez, G. J. Piermarini
4:00 — 474. High-pressure, high-temperature XAFS and IR spectroscopic studies of reacting hydrothermal systems. M. M. Hoffmann, J. G. Darab, J. L. Fulton
4:20 — 475. Electrical conductivity measurements of dilute aqueous electrolyte solutions to high temperatures and pressures using a flow-through cell. P. C. Ho, D. A. Palmer, R. H. Wood
4:40 — 476. Thermal conductivity and diffusivity of materials at static high pressures. T. P. Russell, H. D. Ladouceur, G. I. Pangilinan

Section C
Unknown Site/Unknown Room
Physical Chemistry of Chirality
Advances in Chiral Spectroscopy
G. Rikken, Presiding

1:20 — 477. Optical activity: From structure-function to structure prediction. D. N. Beratan, R. K. Kondru, P. Wipf
2:00 — 478. Ab initio calculation of optical rotation. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens, R. Cammi, B. Mennucci, J. Tomasi
2:20 — 479. True and false chirality and absolute enantioselection. L. D. Barron
2:40 — 480. X-ray natural circular dichroism: Background and first results. R. D. Peacock
3:20 — Intermission.
3:40 — 481. X-ray natural circular dichroism: Theory and recent developments. B. Stewart
4:20 — 482. Magneto-chiral anisotropy. G. L. J. A. Rikken, E. Raupach
4:40 — 483. Novel polarization-phase selective spectroscopy studies ofchiral molecules. K. Rupnik, S. P. McGlynn
5:00 — Concluding Remarks.

Section D
Unknown Site/Unknown Room
Frontiers of Protein Structure and Function
NMR
Cosponsored with The Division of Biological Chemistry
E. Oldfield, Presiding

1:35 — 484. NMR of weakly aligned macromolecules. A. Bax, F. Delaglio, G. Cornilescu, B. E. Ramirez, B. Koenig, J. J. Chou
2:10 — 485. Interpreting coupling constants and chemical shifts in proteins. D. A. Case
2:45 — 486. Solid-state and polarization methods for the study of proteins. A. Pines
3:20 — Intermission.
3:40 — 487. Rapid determination of protein folds from orientation-dependent NMR data. J. H. Prestegard, C. A. Fowler, F. Tian
4:15 — 488. NMR spectroscopy of encapsulated proteins dissolved in low-viscosity fluids. A. J. Wand
4:50 — 489. Role of NMR in structural and functional proteomics. J. L. Markley, E. L. Ulrich, Z. Zolnai
5:25 — Concluding Remarks.

Section E
Unknown Site/Unknown Room
Potential Energy Surfaces: From Polyatomics to Macromolecules
Direct Dynamics
T. Dunning, Presiding

1:20 — 490. Ab initio molecular dynamics of isomerizations: Spectral signatures correlated to molecular motions. E. A. Carter, R. L. Hayes, E. A. A. Jarvis
2:00 — 491. Ab initio classical trajectory calculations on the Born-Oppenheimer surface: Techniques and applications. H. B. Schlegel, J. M. Millam, V. Bakken, W. L. Hase
2:40 — 492. Incorporating electronically excited states and tunneling effects in direct dynamics. T. J. Martínez
3:20 — Intermission.
3:40 — 493. Variational second derivatives (linear response) and third derivatives in Kohn-Sham DFT with nonstationary occupied localized orbitals. E. B. Stechel
4:20 — 494. Direct dynamics studies of surface-induced cluster reactions. G. H. Peslherbe
4:40 — 495. Classical molecular dynamics in general curvilinear internal coordinates. P. Pulay, L. Füsti-Molnár, J. Baker
5:00 — Concluding Remarks.