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2:10 287. Mechanism of ECD from a radical chemistry perspective. R. Julian, B. Moore, T. Ly 2:50 288. Theoretical exploration of C—C bond fragmentation in model lignin cation radicals. R. Parthasarathi,D.W.Cho, A. S. Pimentel, D. Dunaway-Mariano, P. S. Mariano, P. Langan, S. Gnanakaran 3:10 Intermission 3:30 289. Electron interactions with multiply protonated betaine clusters. L. Feketeova, J. Yoo, G. N. Khairallah, R. A. O’Hair 4:10 290. Uses of electron capture dissociation in biomolecules. P. B. O’Connor 4:50 Concluding Remarks Section B Boston Convention & Exhibition Center Room 104B Molecular Systems for Efficient Solar Energy Conversion and Storage C. Schmuttenmaer, V. Batista, Organizers O. Prezhdo, Presiding 1:30 291. Black silicon: Engineering an intermediate band in silicon for photovoltaic applications. E. Mazur 2:10 292. Photovoltages and photoinduced electronic charge separation from a combined density matrix-ab initio treatment: Applications to metal clusters adsorbed on Si slabs, without and with dopants. D. A. Micha, D. S. Kilin, A. S. Leathers, J. J. Ramirez 2:50 293. First-principles screening and design of organic photovoltaic materials on the World Community Grid. J. Hachmann, R. Olivares-Amaya, L. Vogt, S. Atahan, R. S. Sanchez-Carrera, A. Gold-Parker, E. Lin, A. Aspuru-Guzik 3:10 Intermission 3:30 294. Polarized semiconductor solid oxides based on ferroelectrics: New materials for photovoltaic devices. A. M. Rappe 4:10 295. Synthesis, structure, and electronic properties of compositionally complex n-doped titanates: Toward the photooxidation of water. B. M. Bartlett, T. M. Breault, J. E. Yourey 4:50 296. Single nanowires as molecularscale, high-efficiency photovoltaic elements. J. F. Cahoon,T.J.Kempa, R. Day, C. M. Lieber Section C Boston Convention & Exhibition Center Room 105 Challenges for Density Functional Theory X. Li, Organizer W. Yang, Organizer, Presiding 1:30 297. Challenge of strong correlations: Prospects of density functionals vs. density-matrix functionals. E. Gross 2:00 298. Multicomponent density functional theory: Development of electronproton functionals. S. Hammes-Schiffer 2:25 299. Weakly interacting subsystems in DFT. T. Van Voorhis, O. Vydrov 2:55 300. GGA functional satisfying the large-s constraint. A. Vela, J. Martin del Campo, J. Gazquez, S. B. Trickey, J. Pacheco-Kato 3:10 Intermission 3:30 301. Numerical integration along the adiabatic connection in DFT. A. Savin 4:00 302. Solving the Schrödinger and Dirac-Coulomb equations. H. Nakatsuji 4:30 Concluding Remarks Section D Boston Convention & Exhibition Center Room 107B Physical Chemistry of Hydrates, Interfaces, and Aerosols and their Relationship to the Climate System S. Brown, V. Vaida, Organizers J. Abbatt, Presiding 1:30 303. Glyoxal perspective on air quality and climate science. R. Volkamer 2:10 304. Aerosol formation by cloud processing of methylglyoxal and amines: Kinetics and products. D. O. De Haan, H. Takano, V. A. Blasic 2:30 305. Fate of glyoxal in aerosol: Laboratory, chamber, and ambient studies. M. M. Galloway, P. S. Chhabra, A. W. Chan, J. D. Surratt, G. Yu, R. C. Flagan, J. S. Seinfeld, F. N. Keutsch 3:10 306. Hydration of methylglyoxal in gasphase: Optical extinction measurements. J. L. Axson 3:30 Intermission 3:50 307. Organic aerosol formation and processing in the atmospheric aqueous phase: A model perspective. B. Ervens 4:30 308. Monitoring particle phase transitions with a humidified quartz crystal microbalance. S. R. Schill,P.K.Hudson 4:50 309. Linking atmospheric aerosol chemistry and climate properties. V. McNeill, N. Sareen, A. N. Schwier, D. Mitroo, E. L. Shapiro Section E Boston Convention & Exhibition Center Room 106 Recent Advances in Ion Mobility for Analysis and Characterization of Macromolecules Structural Analysis & Filtration Cosponsored by ANYL M. Bowers, E. Baker, Organizers P. Barran, Presiding 1:30 Introductory Remarks 1:35 310. Ion mobility-mass spectrometry as a structural probe of intrinsically disordered peptides/proteins (IDP). D. H. Russell 2:15 311. Using differential ion mobility as a conformational filter for cold ion spectroscopy. Y. Papadopoulos, A. Svendsen, O. V. Boyarkin, T. R. Rizzo 2:35 312. Dissociation of gas ions in air before mass spectrometers using electric fields from field dependent mobility spectrometers. G. A. Eiceman 3:15 313. Ion mobility for probing reactions, energetics and structures of complex organics formed by intracluster reactions. M. S. El-Shall 3:55 314. Structural examination of multiply charged negative oligonucleotides. M. Vonderach 4:15 315. Molecular classification using projected ion densities (m/�). H. H. Hill Section G Boston Convention & Exhibition Center Room 107A Physical Chemistry of Spectrochemical Analysis B. Pate, K. Lehmann, Organizers E. Riedle, Presiding 1:30 316. New ultrafast science opportunities at LCLS. P. Bucksbaum 2:10 317. High harmonic generation and strong field ionization probes of molecular dynamics. W. Li 2:50 318. New approaches to analysis of resonant Raman spectra. D. Rappoport, S. Shim, A. Aspuru-Guzik 3:10 Intermission 3:25 319. Spectroscopic applications based on shaped ultrashort laser pulses. M. Dantus 4:05 320. On the dependence of the electronic properties of ferric (hydr)oxides on nanoparticle size: Relation to aquatic chemistry. I. Chernyshova, S. Ponnurangam, P. Somasundaran 4:25 321. Optical chirality and its interaction with matter. Y. Tang,A.E.Cohen 4:45 322. Using ligand-detected NMR to probe the aggregation of amylin. K. J. Robbins, G. Lin, N. D. Lazo Frontiers of Condensed Phase Theory and Simulation: A Tribute to Bruce J. Berne Applications to Nanoscale and Biomolecular Systems Sponsored by COMP, Cosponsored by PHYS WEDNESDAY EVENING Boston Convention & Exhibition Center Hall C Challenges for Density Functional Theory M. Johnson, W. Yang, X. Li, Organizers 6:00–9:00 323. Triplet excitation energy transfer with constrained density functional theory. S. Yeganeh, T. Van Voorhis 324. Transferability of fragments in partition density functional theory. Y. Zhang, A. Wasserman 325. Physical and chemical content of the exchange dimensionless gradient. J. M. del Campo, A. Vela, J. L. Gázquez 326. Adiabatic connection for strictly correlated electrons. Z. Liu, K. Burke 327. Azobenzene switching on gold surfaces: Challenges and insights from theory. C. Chapman, I. Paci 328. Leading corrections to local density approximations. A. Cangi, D. Lee, P. Elliott, K. Burke 329. Density functional resonance theory. D. L. Whitenack, A. Wasserman 330. Local approximations beyond Born-Oppenheimer. L. Wagner,K.Burke 331. Ab initio modeling of complex interfaces: Applications in iron corrosion and metal sintering. Y. Cai, M. Neurock 332. Semiclassics in density functional theory. D. Lee, A. Cangi, P. Elliott, K. Burke 333. Using hydrogenic orbitals to improve DFT. J. C. Snyder, J. Ovadia, D. Lee, K. Ray, K. Burke 334. Reactions between hyperthermal O( 3 P) and CO 2: Dynamics calculated using forces from density functional theory may be as good as it gets. J. T. Paci, L. Y. Yeung, M. Okumura, J. Zhang, T. K. Minton, J. M. Martin, J. P. Camden, G. C. Schatz 335. Describing the electronic and optical properties of silver clusters using longrange corrected functionals. D. W. Silverstein, L. Jensen 336. Thermal effects on reorientation of hydroxide ions in water: An ab initio molecular dynamics study. Z. Ma, M. Tuckerman 337. DFT study of oxidative dehydrogenation of propane over a VO 2-exchanged MCM-22 and ZSM-5 zeolites. S. Wannakao,T.Maihom, W. Sangthong, B. Boekfa, P. Khongpracha, J. Limtrakul 338. Withdrawn 339. Ab initio search for global minimum structures of novel B xH y (x�3-4, y�4�7) neutral and anionic clusters and theoretical photoelectron spectroscopic study of anionic BxHy clusters. J. K. Olson, A. I. Boldyrev 340. Combustion of asphaltenes. J. Cook, C. Parish 341. Developing DFT concepts for characterizing intermolecular interactions in organic crystals. T. Li, P. W. Ayers, S. Liu 342. Potential energy surfaces and mechanisms for reactions of CH 3C(O)O 2 with HO 2 from density functional methods. J. W. Beattie, J. E. Stevens 343. MP2 melting temperature of water approximated by pair-wise potentials developed following the adaptive force matching method. E. R. Pinnick, S. Erramilli, F. Wang 344. Theoretical study on reaction of epoxides and CO 2 to cyclic carbonates. J. Guo 345. Ionization energies of small silicon clusters: Vacuum ultraviolet photoionization experiment and theoretical calculations. O. Kostko,S.R.Leone,M.A.Duncan, M. Ahmed 346. Initial steps in methanol steam reforming on PdZn surfaces. G. K. Smith, S. Lin, W. Lai, A. Datye, D. Xie, H. Guo 347. Extending the applicability of B3LYP. I. Zhang, J. Wu, X. Xu 348. Density-functional molecular dynamics study on interfacial water on TiO 2 anatase (101) and (001) surfaces. Y. Tateyama, M. Sumita 349. Potential energy surface and kinetics of ClO � ClO recombination reaction revisited. T. Dhilip Kumar, M. Azzurri, J. R. Barker 350. Efficient reaction force field: From proton transport to simple organic reactions. S. Kale, J. Herzfeld 351. Reaction rate constants and mechanistic detail of the Ni � � Butanone reaction. I. E. Laboren, O. J. Villarroel, S. J. Dee, V. A. Castleberry, K. K. Klausmeyer, D. J. Bellert 352. Binding affinities of crown-type macrocycles with protonated primary amines. D. M. Benoist, E. McCullough, C. Huffman 353. Model palladacycles: A study to revisit the Endo and Exo-isomers to make a comparison based on competitive density functional theories (BLYP and B3LYP). S. S. Mustakim 354. Ab initio study of target imines and oxazolines to understand the contributing factors to the molecular parameters. S. Mustakim 355. Extended Levy-Nagy and Gorling functionals for resonance states. Y. Zhang 356. Accuracy of density functional theory (DFT) in reproducing the enantioselectivity of reactions involving nitroalkenes. C. Wong,J.Ran 357. Novel density functional theory studies on the interaction between electron donating/withdrawing molecules and graphene layer. Y. N. Moe, Y. Wang 358. Semi-empirical density functionalbased thermochemical method for the efficient approximation of enthalpies of formation. M. N. Sandberg, D. J. Sandberg, J. M. Crowley, J. F. Koscielecki, L. S. Ramos, R. R. Birge 359. Examples of partition density functional theory in one dimension. R. Tang, A. Wasserman 360. Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. I. M. Alecu,D.G.Truhlar 361. Correcting systematic errors for spincrossover phenomena in transition metal complexes using hybrid DFT. T. F. Hughes, R. A. Friesner 362. Iron porphyrins with different imidazole ligands: A comparative study with density-functional theory. M. Liao, M. Huang, J. D. Watts The official technical program for the 240th National Meeting is available at: www.acs.org/boston2010 PHYS TECH–105
PHYS TECHNICAL PROGRAM Boston Convention & Exhibition Center Hall C Chemical Computations on General Purpose Graphics Processing Units (GP-GPUs) J. D. Madura, M. Johnson, V. Kindratenko, Organizers 6:00–9:00 363. Toward unforced molecular dynamics simulations of protein binding. J. Kaus, M. Zwier, X. Qi, L. Chong 364. Incorporating automatic differentiation into internal coordinates for potential energy surface exploration. J. L. Sonnenberg, H. P. Hratchian, M. J. Frisch 365. Accelerating correlated quantum chemistry calculations using graphical processing units. M. A. Watson, R. Olivares-Amaya, R. G. Edgar, L. Vogt, A. Aspuru-Guzik 366. Theoretical investigations of EMIM-Tf 2N small cluster stability and dynamics. B. D. Prince, Y. Chiu, J. A. Boatz, E. J. Maginn 367. Binding energy calculations of 4d and 5d transition metal complexes. B. B. Averkiev, Y. Zhao, D. G. Truhlar Boston Convention & Exhibition Center Hall C Electrons in Bio-Molecules M. Johnson, J. Weber, J. Simons, Organizers 6:00–9:00 368. Cooperative effect in the electronic properties of human telomere sequence. T. Z. Markus, S. S. Daube, R. Naaman 369. Electronic excitations in solution: Firstprinciples based QM/MM study. D. Kosenkov, L. V. Slipchenko 370. Computational approach to study lignocellulosic biomass conversion to fuels. Y. A. Kholod, M. H. Lamm, T. L. Windus, M. S. Gordon 371. Excited state dynamics of solutionphase photosynthetic antenna proteins studied one at a time. R. H. Goldsmith, W. Moerner 372. Electronic excitation cross sections for low-energy electron (� 18 eV) scattering from cytosine: Applications in nanodosimetry. L. Sanche, M. Bazin, M. Michaud 373. Low-energy-electron interaction with self-assembled monolayers of DNA containing O 2 at cryogenic temperatures. L. Sanche, N. Mirsaleh-Kohan, A. Bass, P. Cloutier 374. Water makes Heme-Heme protein interface less repulsive. S. Keinan, R. Venkatramani, J. M. Nocek, D. N. Beratan, B. M. Hoffman 375. Calculating redox free energies in solution and protein with ab initio QM/MM minimum free energy path method. X. Zeng, H. Hu, X. Hu, W. Yang 376. 5-Fluorosalicylic acid in its electronically excited S 1 state. J. W. Young, A. J. Fleisher, D. W. Pratt 377. Kinetics of electron transfer in Re(H126)(W122) Pseudomonas aeruginosa azurin. H. R. Williamson, L. Sokolova, J. Sykora, J. R. Winkler, A. Vlcek, H. B. Gray 378. Theoretical study of coherent energy transfer in photosynthetic systems. P. Huo,D.F.Coker 379. Comparing theoretical and experimental evidence to describe systems like 8-oxo-2�-deoxyguanosine (OdG) and similarly-damaged DNA nucleosides. A. J. Parker, T. W. Steele, M. Hamm, C. A. Parish 380. Charge transfer processes in longrange DNA sequences. E. Sim,H.Kim, J. Lee ‡ Cooperative Cosponsorship 106–TECH 381. Dynamics of electronic dephasing in the Fenna-Matthews-Olson complex. D. Hayes, G. Panitchayangkoon, K. A. Fransted, J. R. Caram, K. F. Freed, G. S. Engel 382. Excited state behavior of stacked nucleobase dimer systems containing 2-aminopurine. J. Liang, S. Matsika 383. Investigation of excited state proton transfer in green fluorescent protein. A. McClelland, A. Demidov, A. Benabbas, Y. Sun, K. Venugopal, T. Sage, J. van Thor, P. Champion 384. Imaging protein folding dynamics in living cells. A. Dhar, S. Ebbinghaus, M. Gruebele 385. Comparison of infrared multiple-photon dissociation spectra of protonated diglyme generated using a CO 2 laser and a free electron laser. M. U. Ehsan, W. L. Pearson, J. R. Eyler 386. Investigation of membrane-penetrating peptides: Insights from atomistic and coarse-grained models. Z. Wu,Q.Cui, A. Yethiraj 387. Evidence for concerted electron proton transfer in charge recombination between FADH – and 306 Trp� in DNA photolyase. A. A. Zieba, C. Richardson, S. D. Dieng, Y. M. Gindt, J. M. Schelvis 388. Recent developments in the multiscale coarse-graining (MS-CG) method: Towards systematic and accurate CG modelling of complex systems. A. Das, H. C. Andersen Boston Convention & Exhibition Center Hall C Metals in Biology A. Palmer, M. Johnson, Organizers 6:00–9:00 389. Withdrawn 390. On the nature of interaction of magnesium ions with the ribosome. U. Mohanty 391. Electrostatic docking of a supramolecular host-guest assembly to cytochrome c probed by bidirectional photoinduced electron transfer. K. I. Jankowska, C. V. Pagba, E. L. Piatnitski Chekler, K. Deshayes, P. Piotrowiak 392. Topological analysis of the active site of human DNA polymerase � provides insight on metal ion mutagenicity in DNA synthesis. R. Chaudret, J. Piquemal, G. A. Cisneros 393. Computational design of carbonic anhydrase mimics for carbon dioxide capture. H. J. Kulik, S. E. Wong, E. Y. Lau, C. Valdez, S. Baker, J. H. Satcher, R. D. Aines, F. C. Lightstone 394. Effect of magnesium ion concentration on the catalytic activity of ribonuclease H: Does a third metal bound at the active site modulate endonuclease catalysis? M. Ho, M. De Vivo, M. Dal Peraro, M. L. Klein 395. Investigation of multiheme cytochromes in Shewanella oneidensis MR-1: Developing a model pathway for electron transfer. M. A. Firer Sherwood, N. Ando, C. L. Drennan, S. J. Elliott 396. Investigating electron transfer through bacterial diheme proteins: Cytochrome c peroxidases and MauG. K. Ellis, G. Pulcu, H. Hsu, G. Levine, V. Davidson, S. Elliott 397. Temperature induced protein motions indicate link to function. J. Borreguero, J. He, C. Brown, D. Myles, K. Herwig, P. Agarwal 398. Methionine ligand lability in monhome cytochromes c: An electrochemical study. B. D. Levin, K. Bren, S. J. Elliott 399. Redox reactivity and drug binding in mitoNEET. D. W. Bak, J. A. Zuris, M. L. Paddock, P. A. Jennings, S. J. Elliott 400. Electronic changes in cytochromes c with functional consequences. M. D. Liptak,K.L.Bren 401. Metal-cation enhanced deprotonation of water by photobases. D. Pines, N. Papiashvily, E. T. Nibbering, E. Pines 402. Thermodynamic studies of carbon dioxide and carbonic anhydrase with quasichemical theory. D. Jiao,S.Rempe 403. Copper coordination modes in the 91-96 and 106-113 fragments of the human prion protein: The second and third sites. R. Grande-Aztatzi, L. Rivillas-Acevedo, L. Quintanar, A. Vela 404. Mechanism of C-F reductive elimination from palladium(IV) fluorides. E. Tkatchouk, F. Takeru, D. Benitez, A. E. Strom, P. Tang, T. Ritter, W. A. Goddard 405. Acidity of complexes of acetylene and row four transition metals from electronic structure calculations. J. W. Beattie, J. E. Stevens 406. Synthesis and characterization of donor-porphyrin-acceptor triads. J. Rochford, D. Polyansky 407. Ultrafast energy delocalization in porphyrin macrocycles: Elucidating a ninetyfold two photon cross section enhancement. J. E. Raymond, T. Goodson 408. Circular dichroism study of the cationinduced conformational differences in guanosine 5�-monophosphate. M. Panda, J. A. Walmsley 409. Evolution of intensive plasmon resonances by the geometric control of colloidal copper nanoprisms in nonionic microemulsions. Y. Park,H.Chae 410. Active-site dynamics of the SpvC virulence factor from Salmonella typhimurium and density functional model for the catalytic mechanism of the phosphthreonine lyase. G. K. Smith, Z. Ke, A. C. Hengge, D. Xu, D. Xie, H. Guo 411. Hybrid rotational isomer state diffusion operator method for efficient calculation of high field electron spin resonance spectra from molecular dynamics. P. Yin, M. Ondrechen, D. E. Budil, P. G. Fajer 412. Ultrafast dynamics of ligand substitution of iron pentacarbonyl in ethanol. B. Ahr, M. Chollet, B. Adams, C. Rose-Petruck 413. Colloidal supported metal nanoparticles (CSMNs) as novel intermediate nanocatalysts for liquid phase Suzuki cross-coupling reactions. K. Gude, R. Narayanan 414. Bimolecular encounters: Acid-base and/or electron transfer in ruthenium (II) complexes, experiment and theory. M. Kowalczyk, J. C. Colis, A. Perri, C. Yun, S. Jang, H. D. Gafney 415. Molecular simulation of the nucleation and growth of Pd-Ni nanoparticles. K. D. Watson, S. E. Tatsinkou, C. Desgranges, J. Delhommelle 416. Modeling orientations of a nitroxide spin label in 3D space. J. M. McCracken, D. J. Hirsh 417. Novel ligand-exchange technique for rapid functionalization of monolayer-protected gold nanoparticles. Z. Reed, R. Wallace, S. Cutler, M. Stobiecka, M. Hepel 418. Gold nanoparticles as drug delivery vectors. T. Doane, Y. Cheng, M. E. Kenney, C. Burda 419. Limited proteolysis and circular dichroism studies of the aggregation of the amyloid-� protein. K. MacDowell, N. D. Lazo 420. Zn(II)-OH 2 interactions in metalloenzymes: Where are the protons? D. P. Linder 421. Quantum mechanical modeling of a Tripodal [2]rotaxane. C. Lee, G. Maeng, H. Kim, K. Sohlberg 422. Recent developments and uses of theoretical spectrosocopy in bioinorganic chemistry. F. Neese Boston Convention & Exhibition Center Hall C Molecular Systems for Efficient Solar Energy Conversion and Storage C. Schmuttenmaer, M. Johnson, V. Batista, Organizers 6:00–9:00 423. Solar energy conversion with atomic layer deposition grown WO 3. S. W. Sheehan,Y.Lin,X.Liu,D.Wang 424. Artificial photosynthetic antennas from the self-assembly of peptide-porphyrin complexes. L. Hagens, M. Reca, M. Warner, D. Kuciauskas, G. A. Caputo 425. Surface chemistry with photo-sensitive stepped metal–insulator–semiconductor heterosystems. K. Stella, D. A. Kovacs, W. Brezna, J. Smoliner, D. Diesing 426. General method for the direct exfoliation of inorganic layered structures into atomically-ordered single nanosheets. P. F. Fulvio, X. Wang, S. M. Mahurin, G. A. Baker, G. M. Veith, R. R. Unocic, S. Dai 427. Coherence energy transfer in a photosynthetic complex. G. Panitchayangkoon, D. Hayes, K. A. Fransted, J. R. Caram, E. Harel, J. Wen, R. E. Blankenship, G. S. Engel 428. P3HT/PCBM composite organic nanoparticles for solar cell applications: Structure-function relationships. M. Mathew, Z. Hu, A. J. Gesquiere 429. Photocatalytic and spectroscopic studies of an environmentally relevant surface. F. M. Dukes, N. Asong, M. Shultz 430. Investigation of electrochemical mechanism of water splitting on titanium oxide clusters. L. B. Pandey,C.M.Aikens 431. Miscibility of PCBM in P3HT at the molecular level in polymer solar cells. B. A. Collins, J. Seok, H. Yan, C. McNeill, D. Kilcoyne, H. Ade 432. Enhancement of photocurrent in dye sensitized solar cells incorporating cyclometalated ruthenium complexes with CuI as an electrolyte additive: Electrochemical analysis under dark conditions. T. Ghaddar 433. New paradigms for semiconductor assemblies for photovoltaic cells. D. Venkataraman, B. Venkatraman, K. Reeves 434. Ultrafast transient absorption and surface enhanced Raman of photosynthetic reaction centers linked to silver nanoparticles. S. J. Murphy, C. Postnikoff, P. V. Kamat, L. Huang 435. Design and properties of iron based photosensitizers for dye-sensitized solar cells. F. A. Jove, Y. Chou, B. B. Wayland, H. Dai 436. Large, stable graphene quantum dots with tunable size and energy levels. B. Li, X. Yan, X. Cui, L. Li 437. Influence of pore loading and pore shape on the properties of ionic liquids confined inside nanoporous carbons. J. D. Monk,F.R.Hung 438. Electrochemical preparation of p-type ternary metal oxides for solar energy conversion. C. G. Read,K.Choi 439. 2D Fourier transform spectroscopy of light harvesting complex II. S. M. Wichner, P. D. Long, G. S. Engel 440. Light harvesting mechanisms: Excitonphonon coupling in thiophene macrocycles at low temperature. D. Flynn, T. Goodson 441. Energy relaxation dynamics of self-assembled porphyrin macrocycles. J. E. Donehue, T. Goodson, Z. S. Yoon Photographing or recording meeting sessions and/or activities other than your own are prohibited at all official ACS events without written consent from ACS.
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