ORGN/PHYS 1000. Imide-catalyzed oxidation of sulfides with NaOCl and the application to a drug candidate. N. Fukuda, Y. Sawai, T. Yamasaki, Y. Minato, T. Sagawa, A. Inagaki, S. Urayama, T. Ikemoto ORGN 1001. Withdrawn. ORGN 1002. Novel synthesis of 7-oxygenated sterols: Inhibitors of 3-hydroxy-3-methylglutary reductase. E. J. Parish, J. Lin, W. Huang, H. Honda, T. Wei ORGN 1003. Phosphoryl deoxygenation: Aminophosphine oxide and phosphinate reduction with preservation of the P–heteroatom bond. N. P. Kenny, K. V. Rajendran, E. V. Jennings, D. G. Gilheany ORGN 1004. Organocatalytic synthesis of fluorinated compounds through Csp3-H activation using light and dyes. V. Ceban, M. Meazza, R. Rios ORGN 1005. Improved synthesis and isolation of 2-C-methyl-D-ribono-1,4-lactone. S. E. Steinhardt, M. Eastgate, G. Beutner ORGN 1006. Development and application of rhodium-catalyzed hydroacylation- Suzuki coupling cascades for the preparation of functionalized heterocycles. J. Niu, M. Willis ORGN 1007. Tandem click preparation of 4-formyl- and 4-imido-1,2,3-triazoles. J. T. Fletcher, J. A. Christensen ORGN 1008. Asymmetric copper-catalyzed 1,3halogen migration and mechanistic insights. R. Van Hoveln, S. C. Schmid, G. L. Le Gros, J. M. Schomker ORGN 1009. Regioselective acid catalyzed cleavage of 22-oxo-23-spiroketals. Y. López, A. Corona Díaz, J. P. García Merinos, J. B. González Campos, R. E. del Río, R. L. Santillan, N. Farfán ORGN 1010. Designer glycosylating agent in complex carbohydrate synthesis. A. Sasmal, Y. Li, X. Liu ORGN 1011. Preparation of the stable bicyclic aziridinium ion and it’s ring-opening reactions. J. Choi, H. Ha ORGN 1012. Radical rearrangement of [2.2.2] bicycles to [3.2.1] bicycles. M. E. Jung, C. A. Roberts, F. Perez ORGN 1013. Chemoselective Glaser Hay couplings using solid support. J. Lampkowski, D. D. Young ORGN 1014. Lewis acid catalyzed synthesis of spirocarbamate oxindoles and derivatives. B. H. Shupe, J. P. MacDonald, E. Allen, A. Franz ORGN 1015. Biphasic CuAAC reaction using a concept of phase transfer catalysis. S. Yu, J. Kim, Y. Kwon, H. Jeon, H. Park, J. Jang, H. Cho, S. Kim ORGN 1016. Chemo- and cis-selective pyridine ring reduction of di-Boc protected 4-amino-3-phenylpyridine via intermolecular solid-state Boc-rearrangement. M. Mizuno, T. Kajiwara, M. Mineno, M. Yamano ORGN 1017. Withdrawn. ORGN 1018. Synthesis of medium-sized heterocycles via Ru-catalyzed tandem RCM/isomerization sequences. M. Ishoey, T. E. Nielsen ORGN 1019. Synthesis of heterocyclic scaffolds via ruthenium catalyzed isomerization of allylic ethers. R. G. Ohm, E. Ascic, R. Petersen, M. R. Hansen, D. A. Tanner, T. E. Nielsen ORGN 1020. Palladium(II) catalyzed desulfitative coupling reactions of sodium aryl sulfinates and nitriles: Scope, limitations, and mechanistic studies. B. Skillinghaug, C. Sköld, M. Behrends, J. Sävmarker, J. Rydfjord, P. Sjöberg, M. Larhed ORGN 1021. Chemoselective oxidative Heck of differentiated diboronates accessed via C-H borylation. E. Demory, K. Devaraj, L. T. Pilarski ORGN 1022. Selective enamine and amine formation from amides under hydrosilylation conditions. A. Volkov, F. Tinnis, H. Adolfsson ORGN 1023. Combining the Petasis 3-component reaction with multiple modes of cyclization: A build/couple/pair strategy for the synthesis of densely functionalized small molecules. T. Flagstad, M. R. Hansen, P. Wu, S. T. Le Quement, T. E. Nielsen ORGN 1024. C-H activation of alkynes and cross-couple with potassium organotrifluoroborates forming enynes. W. Shaban, M. Al-Masum ORGN

1025. Photocatalytic C-H activation: Directed hydroxylation of unactivated aliphatics. K. A. Hollister, E. S. Conner, M. L. Spell, K. Deveaux, M. Beal, J. R. Ragains ORGN 1026. Efficient atom economic synthetic method of functionalized aromatic esters from Aroyl halides. S. Chrisman, M. Al-Masum ORGN 1027. Improved Schmidt reaction for the synthesis of N-hydroxyalkyl lactams. M. Charaschanya, H. F. Motiwala, J. Aube ORGN 1028. Combined allylic azide rearrangement/intramolecular azide-alkyne cycloaddition reaction. R. H. Vekariya, R. Liu, J. Aubé ORGN 1029. Carbonylimidazole derivatives as versatile reagents for chemoselective acylation. S. T. Heller, E. E. Schultz, T. Fu, H. Nelson, R. Sarpong ORGN 1030. Novel Diels-Alder methodology of 3-chloroindoles and methyl coumalate to carbazoles. T. Guney, J. J. Lee, G. A. Kraus ORGN 1031. Heterogeneous acid- and lipase-catalysed tandem synthesis of cyclic allylic alcohol derivatives. C. Manzuna Sapu, T. Görbe, R. Lihammar, J. Bäckvall, J. Deska ORGN 1032. Copper-catalyzed fluorination of unsymmetrical diarylionidum salts. N. Ichiishi, A. J. Canty, B. F. Yates, M. S. Sanford ORGN 1033. Selective deprotection of benzyl ethers in the presence of 4-methoxybenzyl ethers. X. Li ORGN 1034. Macrocyclic ene reactions of arynes. R. Karmakar, N. Lee, P. Mamidipalli, S. Yun, D. Lee ORGN 1035. Organocatalytic hydroxylation of tertiary C-H bonds. C. J. Pierce, M. Hilinski ORGN 1036. Development of a photochemical biaryl coupling. S. Corning, A. Beeler ORGN 1037. Selective silver-catalyzed amination using different silver/ligand geometries. N. S. Dolan, A. M. Phelps, J. M. Alderson, J. M. Schomaker ORGN 1038. Bis-thiourea catalyzed 2+2-cyclization of cinnamic esters and amides. R. Telmesani, A. B. Beeler ORGN 1039. Study of the E/Z selectivity of the gold(I) catalyzed alkyne hydroarylation. C. Hahn, S. Adeosun ORGN 1040. One pot catalytic generation of electrophilic selenium reagents: Application in the eco-friendly seleno ciclofunctionalization of olefins. A. L. Braga, J. B. Azeredo, A. A. Vieira, M. Godoi, J. R. Khan, E. N. da Silva Júnior, C. Santi ORGN 1041. Visble light enabled ketyl radical fragmentations, couplings, and cyclizations. T. M. Monos, L. J. Sebren, C. R. Stephenson ORGN 1042. Defining a new thiocyanopalladation-carbocyclization transformation: Scope and stereochemistry. G. Malik, R. A. Swyka, G. A. Applegate, X. Fei, D. B. Berkowitz ORGN 1043. Preliminary investigation into using solar irradiation for Claisen condensations. S. Amin, D. J. Swartling ORGN 1044. Enantioselectivity in the azaCope rearrangement—Mannich cyclization. B. Yambrosic, C. Chirosca, C. Smith, H. A. Lindsay ORGN 1045. Diastereoselective aza-Cope rearrangement—Mannich cyclizations of conformationally mobile iminium cations. J. Reder, J. Hunt, H. A. Lindsay ORGN 1046. Structural requirements for diastereoselectivity in the aza-Cope rearrangement— Mannich cyclization. C. L. Friebe, H. A. Lindsay ORGN 1047. Organocatalytic alpha-amination of aldehydes using sulfonyl azides. M. Pitzen, T. C. Coombs ORGN 1048. Synthesis of aryne precursors via transition metal-catalyzed C-H silylation. K. Devaraj, C. Sollert, P. Gates, L. Pilarski ORGN 1049. Electron-transfer-induced cycloaddition reactions using lithium perchlorite and nitromethane system. Y. Yamaguchi, Y. Okada, K. Chiba ORGN 1050. Recent advances in azole-based Claisen rearrangements. K. Ayinuola, L. Chen, M. C. McIntosh ORGN 1051. Microwave-induced unprecedented β-lactam formation reaction in the absence of a tertiary amine. A. N. Chavez, R. N. Yadav, E. Razo, B. K. Banik ORGN 1052. Pd-catalysed intramolecular regioselective arylation of 2-pyrones and C-H bond functionalization. J. Bray, I. Fairlamb ORGN

1053. New approaches to chemical synthesis of 11α-hydroxysterols. J. Lin, H. Honda, T. Wei, M. Hsiao ORGN 1054. Synthesis of 3-functionalized verdazyls. T. Pan, D. J. Brook ORGN 1055. Efficient gram scale chromatography-free and distillation-free synthesis of tertiary phosphines: Synthesis and resolution of P-stereogenic phosphine oxides with a functional group handle. K. V. Rajendran, D. G. Gilheany ORGN

THURSDAY MORNING IUPAC: Discovery and Synthesis New Chemistries Targeting Weed Control Sponsored by AGRO, Cosponsored by ORGN Metal-Containing and Metallo-Supramolecular Polymers and Materials Metal-Containing Polymers and Block Copolymers Sponsored by POLY, Cosponsored by COLL, INOR, ORGN, and PMSE

THURSDAY AFTERNOON Metal-Containing and Metallo-Supramolecular Polymers and Materials Metal-Containing Polymers and Block Copolymers Sponsored by POLY, Cosponsored by COLL, INOR, ORGN, and PMSE

PHYS Division of Physical Chemistry N. Levinger, Program Chair

OTHER SYMPOSIA OF INTEREST: Coherent Multidimensional Spectroscopy for Materials Science (see ANYL, Tue) Goodman Award: Symposium in Honor of Steven Boxer (see BIOL, Wed) Liquid State Theory: Symposium in Honor of Jay Rasaiah (see COLL, Sun, Mon, Tue, Wed) Applications of Theoretical Chemistry for Energy and Fuel Production (see ENFL, Mon, Tue, Wed, Thu) Theoretical and Computational Approaches to Environmental Chemistry (see ENVR, Sun, Mon, Wed) ACS Award for Encouraging Disadvantaged Students into Careers in the Chemical Sciences: Symposium in Honor of Rigoberto Hernandez: Advancing the Chemical Sciences Through Diversity in Participation (see CMA, Tue)

SUNDAY MORNING Section A Moscone Center, West Bldg. 2000 The Future of Computational Chemistry Cosponsored by COMP T. Crawford, Organizer T. Windus, Organizer, Presiding 8:20 Introductory Remarks. 8:30 PHYS 1. Computer simulation of biomolecular systems: The challenge of bridging scales. G. A. Voth 9:00 PHYS 2. Efficient algorithms for evaluating multipole interactions. A. C. Simmonett, F. C. Pickard IV, B. R. Brooks 9:30 PHYS 3. Productivity, performance, and portability: Can we have them all? R. J. Harrison 10:00 PHYS 4. Large-scale application of free energy perturbation (FEP) to affinity optimization in drug discovery. D. Shivakumar, W. Sherman, R. Abel, T. Lin, R. Friesner 10:20 Intermission. 10:40 PHYS 5. Adaptive runtime systems for computational chemistry. L. Kale

11:10 PHYS 6. Taking molecular simulation to 11: Tales of classical and QM/MM MD. R. C. Walker 11:40 PHYS 7. Multiple-timestep integration methods for ab initio molecular dynamics. S. Fatehi, R. P. Steele

Section B Moscone Center, West Bldg. 2002 Physical Chemistry of Ionic Liquids Photolysis, Radiolysis and Electrons in Ionic Liquids Cosponsored by ENFL and INOR E. Maginn, E. Castner, C. Margulis, Organizers J. Wishart, Organizer, Presiding 8:05 Introductory Remarks. 8:10 PHYS 8. Ultrafast electron solvation in ionic liquid thin films. A. J. Shearer, B. W. Caplins, D. E. Suich, C. B. Harris 8:30 PHYS 9. Structure of ionic liquids examined with smaller probes. M. Ye, S. Arii, T. Uwabo, T. Takaya, K. Iwata 9:05 PHYS 10. Charge localization and radiation stability in ionic liquids. I. A. Shkrob, T. W. Marin, J. F. Wishart 9:40 PHYS 11. Some interesting characters about the structures and dynamics of solvated electrons in ionic liquids. Y. Bu 10:15 Intermission. 10:30 PHYS 12. Structure and time dependent dynamics of excess electrons in room temperature ionic liquids. C. Xu, A. Durumeric, H. K. Kashyap, J. Kohanoff, C. J. Margulis 10:50 PHYS 13. Dynamics and reactivity following photoionization in neat aliphatic ionic liquids. F. Molins, A. Healy, D. Blank 11:25 PHYS 14. Spectra and solvation dynamics of excess electron in ionic liquids. K. Takahashi, R. M. Musat, T. Kondo, Y. Yoshida

Section C Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers J. Pérez Lustres, Presiding 8:00 Introductory Remarks. 8:10 PHYS 15. Red-shifted fluorescent proteins with a large Stokes shift: Chemical mechanism and imaging applications of LSSmOrange. D. M. Shcherbakova, S. Pletnev, K. D. Piatkevich, V. V. Verkhusha 8:35 PHYS 16. Modeling excited-state intramolecular proton transfer with TD-DFT. A. D. Laurent, Y. Houari, D. Jacquemin 9:05 PHYS 17. Dynamics of the channelrhodopsin light-gated cation channel. C. Mielack, C. del Val, L. Bondar, A. Bondar 9:40 Intermission. 9:55 PHYS 18. Proton-coupled electron/hole transfer in DNA damage induced by one-electron oxidation of guanine. V. Shafirovich, N. E. Geacintov 10:25 PHYS 19. Mid-infrared spectroscopy for ground and excited state proton transfer in phenol/naphthol-ammonia clusters. M. Fujii 10:50 PHYS 20. Ultrafast dynamics of proton transfer and twisting motion in a salicylideneaniline derivative in solution and within NaX and NaY zeolites. N. Alarcos, B. Cohen, J. Organero, F. Sanchez, A. Douhal 11:25 PHYS 21. Juggling with protons: From theory to applications. A. L. Sobolewki

Section D Moscone Center, West Bldg. 2006 Renewable Energy Generation at the Interface Between Theory and Experiment Artificial Photosynthesis Cosponsored by ENFL and INOR J. Muckerman, Organizer A. Morris, Organizer, Presiding 8:45 Introductory Remarks. 9:00 PHYS 22. Theoretical design of hydrogen-evolving molecular electrocatalysts. S. Hammes-Schiffer

PHYS 9:30 PHYS 23. Using phenol-base compounds to probe multiple site proton-coupled electron transfer. J. M. Mayer, M. A. Bowring, T. F. Markle, J. N. Schrauben, A. L. Tenderholt, M. Cattaneo, T. C. Day 10:00 PHYS 24. Excited state electron transfer mechanism of heterobinuclear metal-to-metal charge-transfer chromophores. B. McClure, H. Frei 10:20 Intermission. 10:40 PHYS 25. Effects of alkali halides on structural and excitonic properties of light-harvesting porphyrin aggregates. C. W. Leishman, J. L. McHale 11:00 PHYS 26. Addressing solar energy design and optimization challenges with theory. J. Lin, A. Migliore, S. S. Skourtis, A. Virshup, P. Zhang, D. N. Beratan 11:30 PHYS 27. Research in the solar fuels energy frontier research center. T. J. Meyer, J. Papanikolas, G. Meyer

Section E Moscone Center, West Bldg. 2008 Computational Spectroscopy Electronic Spectroscopy Cosponsored by COMP

TECHNICAL PROGRAM 9:10 PHYS 37. Mechanistic insights into the tropospheric ozonolysis of alkenes: Radical yields and the fate of stabilised Criegee intermediates. A. R. Rickard, M. J. Newland, W. J. Bloss, M. S. Alam, M. Camredon, K. P. Wyche, T. Carr, P. S. Monks 9:40 PHYS 38. Closing the OH budget during VOC oxidation: New insights from chamber experiments in SAPHIR at low NO concentrations. H. Fuchs, M. Kaminski, S. Nehr, I. Acir, B. Bohn, T. Brauers, H. Dorn, R. Haeseler, A. Hofzumahaus, F. Holland, X. Li, K. Lu, A. Lutz, F. Rohrer, R. Tillmann, R. Wegener, A. Wahner 10:10 Intermission. 10:30 PHYS 39. HOx radical chemistry in forest environments: Measurements and characterization of potential instrument interferences. M. Lew, P. Rickly, P. S. Stevens 10:55 PHYS 40. Aspects of atmospheric oxidation: Conventional and new outlooks. R. L. Mauldin, C. A. Cantrell, M. Sipilä, M. Ehn, M. Rissanen 11:20 PHYS 41. Direct characterization of Criegee intermediate in ozonolysis reaction of alkene. Y. Liu, J. Zhang, L. Wang, T. Troy, M. Ahmed 11:40 PHYS 42. Kinetics and absolute UV absorption spectrum of a methyl substituted Criegee intermediate CH3CHOO. M. Smith, W. Ting, C. Chang, K. Boering, J. Lin

J. Stanton, Organizer

Section G

C. Jarrold, Organizer, Presiding

Moscone Center, West Bldg. 2001

8:00 PHYS 28. New developments in complete active space spin flip methods: Theory and applications. N. J. Mayhall, M. Head-Gordon 8:40 PHYS 29. Anion photoelectron spectroscopy: A collaborative playground for theory and experiment. W. C. Lineberger 9:20 PHYS 30. Calculation of non-linear optical properties within EOM-EE-CCSD formalism: Theory and examples. K. Nanda, A. Krylov 9:40 Intermission. 10:00 PHYS 31. Reconciliation of spectroscopic results and electronic structure calculations for molecules that do not obey the BornOppenheimer approximation. T. A. Miller 10:40 PHYS 32. Photoionization and dissociative ionization of the nitrate radical studied by threshold photoelectron photoion coincidence spectroscopy. K. Takematsu, G. Garcia, L. Nahon, J. F. Stanton, M. Okumura 11:00 PHYS 33. Dyson orbitals and electron binding energies of anionic nucleic-acid fragments, fullerenes, and macrocyclic compounds. V. Ortiz 11:40 PHYS 34. Toward accurate single-reference descriptions of strongly correlated systems: Improving active-space spin-flip configuration interaction with perturbation theory. N. J. Mayhall, M. Head-Gordon

Section F

Nano-Probes for Biological Systems Probing of Biological Dynamics B. Tian, C. Yang, Organizers N. Ginsberg, R. Agarwal, Presiding 8:40 PHYS 43. Comparing fluorescent probes for protein folding within the cell. M. Gruebele 9:20 PHYS 44. Insights into stochastic growth and division of single bacterial cells, or “A Bug’s Life”. N. Scherer 10:00 PHYS 45. 2D electronic-vibrational spectroscopy: A new probe for ultrafast dynamics of biomolecules and molecular aggregates. T. A. Oliver, N. H. Lewis, F. R. Graham 10:20 Intermission. 10:40 PHYS 46. Cathodoluminescence-activated non-invasive near-field optical imaging for soft materials at the nanometer scale. N. S. Ginsberg 11:20 PHYS 47. Nanowire optoelectronic probes for subcellular studies. R. Agarwal

Section H Moscone Center, West Bldg. 2003 Extreme Biochemistry from Small Molecules To Large Proteins: Formation, Stability, Structure and Function Origins of Life

Moscone Center, West Bldg. 2010

R. Kaiser, Organizer

Fundamental Processes of Atmospheric Chemistry Oxidants and Radical Chemistry Cosponsored by ENVR

8:45 Introductory Remarks. 8:50 PHYS 48. Record of microbial evolution preserved in pure glacial ice. P. B. Price, A. Adhikari, S. Giovannoni, K. Vergin, J. Morris 9:30 PHYS 49. RNA world: Coming out of the shadows. A. Lazcano 10:10 Intermission. 10:40 PHYS 50. Synthetic biology and the search for extraterrestrial life. L. J. Rothschild, K. Fujishima, I. Paulino-LIma 11:20 PHYS 51. Exogenous contribution of comets, asteroids, and meteorites for the origin of life. Z. Martins

F. Keutsch, D. Farmer, Organizers, Presiding 8:10 PHYS 35. Decomposition and isomerization reactions in the oxidation of small oxygenated VOCs. G. S. Tyndall 8:40 PHYS 36. Autoxidation in atmospheric chemistry. J. D. Crounse, L. B. Nielsen, S. Jørgensen, H. G. Kjaergaard, P. O. Wennberg

R. Stanley, Y. Ba, Organizers, Presiding

Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS

The use of any device to capture images (e.g., cameras and camera phones) or sound (e.g., tape and digital recorders) or to stream, upload or rebroadcast speakers or presentations is strictly prohibited at all official ACS meetings and events without express written consent from ACS.

‡

Cooperative Cosponsorship

Liquid State Theory: Symposium in Honor of Jay Rasaiah Solvation Structure and Dynamics Sponsored by COLL, Cosponsored by PHYS Membranes Keeping the Innards of a Cell Safe. #membranes Sponsored by COMP, Cosponsored by COLL and PHYS Quantum Chemical Calculation of Molecular Properties: Symposium in Honor of Professor Nicholas C. Handy Sponsored by COMP, Cosponsored by PHYS Spectroscopic and Imaging Methods in Interfacial Phenomena Sponsored by COLL, Cosponsored by PHYS

SUNDAY AFTERNOON Section A Moscone Center, West Bldg. 2000 The Future of Computational Chemistry Cosponsored by COMP T. Crawford, T. Windus, Organizers A. Simmonett, Presiding 1:30 PHYS 52. How far are we from an ab-initio description of high-Tc superconductivity? G. K. Chan 2:00 PHYS 53. Accelerated computing in computational chemistry. J. Bentz, R. Gomperts, M. Berger 2:30 PHYS 54. Large-scale first-principles Ehrenfest dynamics simulation of electron dynamics in condensed matter. Y. Kanai 2:50 PHYS 55. Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications. R. A. DiStasio Jr., A. Tkatchenko, M. Scheffler, R. Car 3:10 Intermission. 3:30 PHYS 56. On the development of advanced Monte Carlo and molecular dynamics sampling methods, and how to get other people to use them. E. Maginn, J. Shah, Y. Zhang, E. Marin 4:00 PHYS 57. Scalability modeling of computational chemistry codes. S. V. Moore 4:30 PHYS 58. Toward quantum chemistry on millions of cores. E. Chow 5:00 PHYS 59. Applications, architectures, data, and culture: The past and future of computational chemistry. J. W. Pitera, G. O. Jones, H. W. Horn, J. E. Rice, W. C. Swope 5:20 PHYS 60. Realizing the spectroscopy of iron-sulfur clusters directly from entangled many-particle quantum mechanics. S. Sharma, G. Chan

Section B Moscone Center, West Bldg. 2002 Physical Chemistry of Ionic Liquids Photochemistry and Reactivity in Ionic Liquids Cosponsored by ENFL and INOR J. Wishart, E. Castner, E. Maginn, C. Margulis, Organizers K. Takahashi, Presiding 1:30 PHYS 61. Anomalous S2 emission from carbazole-based GUMBOS. N. Siraj, S. Das, F. S. Hasan, L. W. Kiruri, K. E. Gall, I. M. Warner 1:50 PHYS 62. Transient absorption studies of nanoparticles composed of optically-active molecular salts. L. H. Haber, T. Karam, N. Siraj, I. M. Warner 2:10 PHYS 63. Electrochemical behavior of palladium in ionic liquids. E. J. Biddinger, S. Shrestha, E. Gjoka, T. K. Shillingford 2:30 PHYS 64. Bimolecular photoinduced electron transfer reaction in room-temperature ionic liquids. M. Koch, A. Rosspeintner, G. Angulo, E. Vauthey 3:05 PHYS 65. Photo-induced bimolecular electron-transfer reactions in ionic liquids: Effect of reaction potential. B. Wu, M. Liang, E. W. Castner 3:25 Intermission. 3:45 PHYS 66. Solvation dynamics and vibrational spectroscopy in ionic liquids. S. A. Corcelli 4:20 PHYS 67. Charge transfer interaction in ionic liquids as studied by UV-Vis optical absorption spectroscopy. A. Kawai 4:55 PHYS 68. Microheterogeneity of the ionic liquids as revealed by fluorescence measurements in these media. A. Samanta

Section C Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers O. Mohammed, Presiding 1:30 PHYS 69. Proton-coupled electron transfers: pH-dependent driving forces? Fundamentals and artifacts. M. Robert 2:05 PHYS 70. Surface hopping dynamics of excited-state proton transfer. W. Thiel

2:30 PHYS 71. Exploring the photochromism of new salicylideneanilines in different environment with transient spectroscopies and chemometric modelling. M. Sliwa, B. Debus, G. Burdzinski, P. Naumov, P. Yu, C. Ruckebusch 3:05 PHYS 72. Watching protons move by ultrafast continuum mid-IR spectroscopy. A. M. Stingel, B. V. Hoozen, P. B. Petersen 3:30 Intermission. 3:45 PHYS 73. Development of ESIPT-based fluorescent L-amino acid analogs: Applications in monitoring protein/ligand interactions. Y. Mely, V. Y. Postupalenko, V. V. Shvadchak, M. Sholokh, A. S. Klymchenko, A. V. Strizhak, O. M. Zamotaiev, V. G. Pivovarenko 4:20 PHYS 74. Long-lived reversible photoacids: Application to energy propagation throughout a chemical network. M. Emond, A. Alouane, F. Schmidt, T. Le Saux, R. Plasson, L. Jullien 4:55 PHYS 75. Nonadiabatic dynamics of photoinduced proton-coupled electron transfer processes. S. Hammes-Schiffer 5:20 PHYS 76. Proton-transfer via protein-bound water molecules in biomembrane transporters. K. Gerwert

Section D Moscone Center, West Bldg. 2006 Renewable Energy Generation at the Interface Between Theory and Experiment Water Oxidation Catalysis Cosponsored by ENFL and INOR A. Morris, Organizer J. Muckerman, Organizer, Presiding 1:30 Introductory Remarks. 1:45 PHYS 77. Mechanistic analysis of water-splitting catalysis. C. J. Cramer 2:15 PHYS 78. O-O bond formation and breakage catalyzed by molecular transition metal complexes. A. Llobet 2:45 PHYS 79. Vibrational signatures of electronic motion in oxidized water. J. Talbot, J. D. Herr, R. P. Steele 3:05 Intermission. 3:25 PHYS 80. Transient absorption study of branched excited state dynamics in a chelated vanadyl (V) charge transfer complex. S. N. Choing, G. Clendenning, A. J. Francis, W. Weare, I. Tamblyn, T. Cuk 3:45 PHYS 81. Electrocatalytic oxidations by iminium ion derivatives. K. D. Glusac 4:15 PHYS 82. Theoretical studies for the electrode-assisted catalytic water oxidation by a flavin derivative. S. Oottikkal, C. M. Hadad

Section E Moscone Center, West Bldg. 2008 Computational Spectroscopy Vibrational Spectroscopy Cosponsored by COMP C. Jarrold, J. Stanton, Organizers M. Duncan, Presiding 1:30 PHYS 83. Cryogenic ion vibrational spectroscopy of the H2 tagged “magic” H+(H2O)21 spectrum over the range 800 – 4000 cm-1: The longawaited spectral signature of the proton defect? M. A. Johnson, J. A. Fournier, C. J. Johnson, C. T. Wolke, A. B. Wolk, G. H. Weddle 2:10 PHYS 84. Infrared driven chemistry of Criegee intermediates. M. I. Lester 2:50 PHYS 85. Vibrational sum frequency generation spectra of terpenes and their oxidation products from theory and experiment. F. Geiger 3:10 Intermission. 3:30 PHYS 86. First-principles description of alkyl CH stretch spectra. E. L. Sibert, N. M. Kidwell, T. S. Zwier 4:10 PHYS 87. Computational vibrational spectroscopy from accurate force fields. M. Meuwly 4:50 PHYS 88. Anharmonic effects in vibrational spectra. K. D. Jordan 5:30 PHYS 89. Proper behavior: Improving the modeling of vibrational sum-frequency spectra of molecules at air/water and oil/water interfaces. N. Valley, G. Richmond

PHYS Section F Moscone Center, West Bldg. 2010 Fundamental Processes of Atmospheric Chemistry Gas-Phase Chemistry Cosponsored by ENVR D. Farmer, F. Keutsch, Organizers D. Millet, J. Murphy, Presiding 1:30 PHYS 90. Mercury oxidation initiated by atomic bromine: Chemistry of the HgBr radical. Y. Jiao, M. J. Zelie, T. S. Dibble 2:00 PHYS 91. Oxidation of amines in the atmosphere: A theoretical examination of the role of unimolecular peroxyl radical reactions. G. da Silva 2:30 PHYS 92. Vertical and horizontal gradients in bromine monoxide assist in understanding arctic halogen activation mechanisms. W. R. Simpson, P. K. Peterson, S. V. Nghiem 3:00 PHYS 93. Experimental study of the effects of functional groups on the decomposition of alkoxy radicals formed from reactions of alkenes with OH and NO3 radicals. P. J. Ziemann 3:30 Intermission. 3:50 PHYS 94. Imaging infrared multiphoton dissociation of the nitrate radical: Disentangling ground and excited state roaming. A. G. Suits, R. Fernando, A. Dey 4:10 PHYS 95. Laboratory experiments of HO2 reactions with peroxy radicals using infrared kinetic spectroscopy (IRKS). A. O. Hui, F. J. Grieman, M. Okumura, S. P. Sander 4:30 PHYS 96. New insights into the impact of organic nitrate production on ozone, aerosols, and the biosphere. P. B. Shepson, K. A. Pratt, F. Xiong, J. Rindelaub, K. McAvey, E. Boone 5:00 PHYS 97. Nitrogen oxide chemistry over the continents. R. C. Cohen

Section G Moscone Center, West Bldg. 2001 Nano-Probes for Biological Systems New Nanoscale Materials and Devices for Probing Biology C. Yang, Organizer B. Tian, Organizer, Presiding J. Robinson, Presiding 1:30 PHYS 98. Nanoelectronics meets biology: From new tools to electronic therapeutics. C. M. Lieber 2:10 PHYS 99. Integrating membrane electrodes for cell recording. N. Melosh 2:50 PHYS 100. Nanowire electrophysiology for cell sorting and screening. D. Vercosa, A. M. Bell, J. T. Robinson 3:10 Intermission. 3:30 PHYS 101. Nanoscale metal-organic frameworks for biomedical imaging and drug delivery. W. Lin 4:10 PHYS 102. Designing complexity in silicon nanostructures for enhanced bio-interfaces. B. Tian 4:30 PHYS 103. Neurotransmitter detection using corona phase molecular recognition on fluorescent single-walled carbon nanotube sensors. S. Kruss, M. Landry, E. Vander Ende, B. Lima, N. F. Reuel, J. Zhang, J. Nelson, B. Mu, A. Hilmer, M. S. Strano

Section H Moscone Center, West Bldg. 2003 Extreme Biochemistry from Small Molecules To Large Proteins: Formation, Stability, Structure and Function Astrochemistry Y. Ba, Organizer R. Stanley, R. Kaiser, Organizers, Presiding 1:30 PHYS 104. Mars organic analyzer: Methods and instrumentation for detecting trace organic molecules in our solar system. R. Mathies, P. Willis, R. Lillis, R. Amundson, K. Beegle, A. Butterworth, D. Curtis, P. Ehrenfreund, F. A. Grunthaner, R. Hazen, R. Kaiser, J. Kim, M. Ludham, M. Mora, J. Scherer, A. Stockton, P. Turin, K. Welten, K. Williford 2:10 PHYS 105. Low energy electron induced chemistry in simple molecular solids. A. D. Bass, L. Sanche

2:50 PHYS 106. On the formation of biorelvant molecules in Kuiper Belts: From our solar system to extrasolar Kuiper Belts. R. I. Kaiser, B. M. Jones 3:10 Intermission. 3:40 PHYS 107. On the formation of quinoline and the role of gas phase reactions in the synthesis of prebiotic molecules. D. S. Parker, T. Yang, R. I. Kaiser, T. Troy, M. Ahmed, T. J. Lee 4:20 PHYS 108. New chemical species produced by low energy electrons in simple molecular surface ices containing N2O and C2D2: Chemical transformation of surface ices. N. MirsalehKohan, S. Esmaili, A. D. Bass, M. A. Huels, L. Sanche 4:40 PHYS 109. Multifrequency virtual spectrometer for astrochemistry applications. M. Biczysko, J. Bloino, V. Barone

Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS Liquid State Theory: Symposium in Honor of Jay Rasaiah Interfacial and Confined Water Sponsored by COLL, Cosponsored by PHYS Quantum Chemical Calculation of Molecular Properties: Symposium in Honor of Professor Nicholas C. Handy Sponsored by COMP, Cosponsored by PHYS Quantum Chemistry The First #QuantChem Session is #Applications! #greatWayToStart Sponsored by COMP, Cosponsored by PHYS Spectroscopic and Imaging Methods in Interfacial Phenomena Sponsored by COLL, Cosponsored by PHYS

SUNDAY EVENING Control, Characterization, and Impact of Nanocrystal Surface Chemistry Sponsored by COLL, Cosponsored by PHYS Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS

MONDAY MORNING Section A Moscone Center, West Bldg. 2000 The Future of Computational Chemistry Cosponsored by COMP T. Crawford, T. Windus, Organizers R. Steele, Presiding 8:30 PHYS 110. Materials for energy: Impact of first principles theories and computation. G. Galli 9:00 PHYS 111. Multistate density functional theory for simulation of enzymatic reactions. J. Gao 9:30 PHYS 112. Future of molecular dynamics simulation. V. S. Pande 10:00 PHYS 113. Analyzing protein structure with the effective fragment molecular orbital method. C. Bertoni, S. Pruitt, M. Gordon 10:20 Intermission. 10:40 PHYS 114. Bridging chemistry and biology with data. R. Guha 11:10 PHYS 115. Traditional computational chemistry expanding into a new dimension: Big data. C. P. Sosa, P. Carrier, B. Long, B. Haas, T. William 11:40 PHYS 116. Efficient high-accuracy non-bonded interactions in the CHARMM simulation package. F. C. Pickard, A. Simmonett, B. R. Brooks

Section B Moscone Center, West Bldg. 2002 Physical Chemistry of Ionic Liquids Gas Solubility and Separations Cosponsored by ENFL and INOR J. Wishart, E. Castner, C. Margulis, Organizers E. Maginn, Organizer, Presiding 8:00 PHYS 117. Local solvent environment and phase equilibrium of ionic liquids and dissolved carbohydrates with conventional and novel antisolvents. D. L. Minnick, A. M. Scurto 8:20 PHYS 118. Probing the surface of ionic liquids through collisions with gas-phase atoms. M. A. Tesa-Serrate, S. Purcell, M. L. Costen, J. M. Slattery, K. G. McKendrick

8:40 PHYS 119. Phase behavior to separation of gases using ionic liquids. M. B. Shiflett, A. Yokozeki 9:15 PHYS 120. Characterization of novel difunctionalized imidazolium bistriflamide ionic liquids for CO2 capture. S. Moganty, R. E. Baltus, S. Krishnan, V. Vendra, P. Chinthamanipeta 9:50 PHYS 121. Effect of cation, water, and other additives on AHA ionic liquids for CO2 capture. S. Seo, M. Quiroz-Guzman, M. Ma, J. F. Brennecke 10:25 Intermission. 10:40 PHYS 122. CO2 capture under wet and dry conditions utilising ionic liquids composed of superbase anions. S. F. Taylor, C. McCrellis, C. Hardacre, J. Jacquemin, M. Mercy, N. De Leeuw 11:00 PHYS 123. Ionic liquids vs. deep eutectic solvents. M. Francisco, A. van den Bruinhorst, L. Zubeir, C. J. Peters, M. Kroon 11:35 PHYS 124. Mixtures of ionic liquids: Energetics of mixing and mass transport. M. F. Costa Gomes, A. Dequidt, A. Podgorsek, A. A. Padua

Section C Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers A. Laurent, Presiding 8:00 PHYS 125. Excited-state proton transfer in a calcium-sensing fluorescent protein complex: Structural dynamics insights from femtosecond stimulated Raman spectroscopy. B. G. Oscar, W. Liu, Y. Zhao, L. Tang, Y. Wang, R. E. Campbell, C. Fang 8:35 PHYS 126. Excited state proton transfer reactions and DFT: Old and new challenges. N. Rega, I. Ciofini, C. Adamo, A. Petrone, M. Savarese, G. Donati, U. Raucci 9:05 PHYS 127. Photoacids under investigation: Theoretical modeling of excited state proton transfer to solvent in solvent. L. V. Slipchenko, S. Hong, B. Nebgen 9:40 Intermission. 9:55 PHYS 128. Adapted spherically-symmetrical Brownian dynamic models as a tool for simulations of the reversible proton transfer in highly asymmetric systems. A. V. Popov, K. M. Solntsev, R. Hernandez 10:30 PHYS 129. Electron and proton transfer from tyrosine and tryptophan residues in azurin. J. E. Kim, B. C. Larson, J. R. Pomponio, H. S. Shafaat, R. H. Kim, B. S. Leigh, M. J. Tauber 10:55 PHYS 130. Smart hydogel using pH-jump reaction with PAG for biomedical application. T. Aoyagi, M. Ebara 11:30 PHYS 131. Elementary steps in proton transfer to solvent. J. A. Pedro, F. RodríguezPrieto, M. Ríos Rodríguez, M. Mosquera, J. Pérez Lustres

Section D Moscone Center, West Bldg. 2006 Renewable Energy Generation at the Interface Between Theory and Experiment Proton Reduction Catalysis Cosponsored by ENFL and INOR A. Morris, Organizer J. Muckerman, Organizer, Presiding 8:45 Introductory Remarks. 9:00 PHYS 132. Synthesis of biomimetics of hydrogenases: Synergy with computational modeling. M. Y. Darensbourg, M. B. Hall 9:30 PHYS 133. Computational modeling of hydrogenases and their biomimetics. M. B. Hall 10:00 PHYS 134. Intra-molecular proton transfer and hydrogen evolution mechanism in cobalt catalysts. P. Huo, C. Uyeda, J. D. Goodpaster, J. C. Peters, T. F. Miller 10:20 PHYS 135. Effect of temperature on the photocatalytic production of H2 on Pt/TiO2. G. Kim, H. Kim, W. Choi 10:40 Intermission. 11:00 PHYS 136. Concerted efforts toward new cobalt-based catalysts for proton reduction. D. Basu, M. M. Allard, X. Shi, S. Mazumder, H. B. Schlegel, C. N. Verani

11:30 PHYS 137. DFT studies of intramolecular electron-transfer in some ruthenium(II) pyridine, pyrazine, and bipyridine complexes. S. Mazumder, X. Shi, R. L. Lord, R. A. Thomas, C. N. Tsai, Y. J. Chen, H. B. Schlegel, J. F. Endicott

Section E Moscone Center, West Bldg. 2008 Computational Spectroscopy Electronic Spectroscopy Cosponsored by COMP C. Jarrold, J. Stanton, Organizers T. Sommerfeld, Presiding 8:00 PHYS 138. Accurate dipole polarizabilities for actinides in the III-VI oxidation states. A. E. Clark, P. Parmar, K. A. Peterson 8:40 PHYS 139. “Surface optical” phonons in CdSe nanocrystals. A. M. Kelley, C. Lin, M. Rico, D. F. Kelley 9:20 PHYS 140. Response of molecules to strong laser fields simulated by ab initio molecular dynamics calculations. H. B. Schlegel, W. Li, S. Lee, B. Thapa, P. Krause 9:40 Intermission. 10:00 PHYS 141. Towards a computationally feasible approach for modelling challenging metal oxide cluster anion photoelectron spectra. H. P. Hratchian 10:40 PHYS 142. Planar hexagonal B36: A potential basis for borophenes. Z. A. Piazza, W. Li, L. Wang 11:20 PHYS 143. Prediction of the ultraviolet-visible absorption spectral bands of polycyclic aromatic hydrocarbons by means of the annellation theory. J. O. Ona-Ruales, Y. Ruiz Morales 11:40 PHYS 144. Local electric fields and symmetry breaking in nitrate ion. M. J. Nee

Section F Moscone Center, West Bldg. 2010 Fundamental Processes of Atmospheric Chemistry Organic Oxidation and Surface-Atmosphere Interactions Cosponsored by ENVR D. Farmer, Organizer F. Keutsch, Organizer, Presiding 8:15 PHYS 145. Understanding the evolution of long-chain n-alkanes in the atmosphere using gas chromatography-vacuum ultraviolet-mass spectrometry. H. Zhang, D. R. Worton, S. Shen, K. R. Wilson, A. H. Goldstein 8:35 PHYS 146. Means to an interface: Combined computation and spectroscopic studies of aqueous amine surfaces. L. E. McWilliams, G. Richmond 8:55 PHYS 147. Kinetics and near-infrared spectroscopy of chlorine-substituted peroxy radicals. M. D. Smarte, L. G. Dodson, K. Takematsu, N. C. Eddingsaas, M. Okumura 9:15 PHYS 148. Photochemistry of gas-phase pyruvic acid under atmospheric conditions. V. Vaida 9:40 PHYS 149. Field and chamber measurements of low volatility gas-phase organic acids from monoterpene oxidation: Gas-phase organic peroxy radical chemistry and implications for SOA. J. A. Thornton, F. D. Lopez-Hilfiker, C. Mohr, B. H. Lee, E. D’Ambro, A. Lutz, M. Ehn, T. Petäjä, F. Rubach, T. Mentel, E. Kleist, J. Wildt, M. Äijälä, M. Aurela, P. Aalto, L. Heikkinen 10:05 Intermission. 10:25 PHYS 150. Chemical sources of formic and acetic acids: Insights from ground-, air-, and space-based data. D. B. Millet, M. Baasandorj, S. Chaliyakunnel 10:45 PHYS 151. Direct measurement of air-sea exchange of N2O5 and ClNO2 at a polluted coastal site. T. H. Bertram, M. J. Kim, D. K. Farmer 11:10 PHYS 152. Surface-atmosphere exchange of ammonia in continental and marine environments. J. G. Murphy

PHYS 11:35 PHYS 153. Winter ozone photochemistry in an oil and gas producing mountain basin. S. S. Brown, P. Edwards, J. Roberts, K. Aikin, R. Banta, J. de Gouw, W. Dubé, R. Field, F. Geiger, J. Gilman, D. Helmig, J. Holloway, J. Kercher, A. Koss, A. Langford, B. Lerner, R. LI, S. Li, R. Martin, R. McLaren, S. Murphy, D. Parrish, J. Peischl, T. Ryerson, C. Senff, J. Soltis, J. Stutz, C. Sweeney, P. Veres, C. Warneke, R. Wild, E. Williams, B. Yuan, C. Young, R. Zamora

Section G Moscone Center, West Bldg. 2001 Nano-Probes for Biological Systems Proteins and Protein-Nano Interactions B. Tian, C. Yang, Organizers C. Payne, N. Fang, Presiding 8:20 PHYS 154. Modeling nanotoxicity: Large scale molecular simulation of nanoparticle-protein interactions and their implications in nanomedicine. R. Zhou 9:00 PHYS 155. Nanoparticle-cell interactions: Importance of protein structure. C. K. Payne 9:40 PHYS 156. Single particle rotational tracking at solid-liquid interfaces. N. Fang, K. Chen, A. Augspurger, J. Ha, Y. Gu, K. Marchuk 10:20 Intermission. 10:40 PHYS 157. Protein thermal conductivity measured in the solid state reveals anharmonic interactions of vibrations in a fractal structure. P. E. Hopkins, B. M. Foley, J. T. Gaskins, B. Kaehr 11:00 PHYS 158. Hydration dynamics to probe protein structure, assembly, and adhesion at lipid membrane interfaces. S. Han 11:40 PHYS 159. Iron specific nuclear resonant vibrational spectroscopy and practical issues in studying iron enzymes. H. Wang, S. P. Cramer

TECHNICAL PROGRAM Modeling and Simulations of Electrochemical Interfaces and Materials for Energy Storage Aqueous and Other Interfaces, Energy Conversions, and Electrochemical Reactions Sponsored by COMP, Cosponsored by PHYS Molecular Mechanics Applying #methodMadness for the greater good Sponsored by COMP, Cosponsored by PHYS Quantum Chemical Calculation of Molecular Properties: Symposium in Honor of Professor Nicholas C. Handy Sponsored by COMP, Cosponsored by PHYS

MONDAY AFTERNOON Section A Moscone Center, West Bldg. 2000 The Future of Computational Chemistry Cosponsored by COMP T. Crawford, T. Windus, Organizers C. Bergonzo, Presiding

Section C Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers S. Boxer, Presiding 1:30 PHYS 183. Hidden photoinduced proton transfer in the Blue Fluorescent Protein mKalama1: Theoretical insight. A. V. Bochenkova, K. M. Solntsev 2:05 PHYS 184. Excited-state water catalyzed proton transfer reaction: Fundamental and biomedical applications. P. Chou 2:30 PHYS 185. How fast a proton transfer reaction can be? Beyond the solvent control limit. D. I. Huppert, R. Y. Simkovitch, S. Shomer, R. Gepshtein 3:05 PHYS 186. Proton-coupled electron transfer during the S-state transitions of the oxygen-evolving complex of photosystem II. M. Amin, S. Vassiliev, L. Vogt, G. Brudvig, D. Bruice, M. Gunner 3:30 Intermission. 3:45 PHYS 187. Photo-control of pH-driving processes with reversible metastable-state photoacids. Y. Liao 4:20 PHYS 188. Simulations of proton transfer routes in proteins of the green fluorescent protein family. A. Nemukhin, B. Grigorenko, V. Mironov 4:55 PHYS 189. “Turn on/off” proton transfer based fluorescent chemosensor for detection of environmentally hazardous metal ions. P. Chowdhury, N. Singla 5:20 PHYS 190. Proton-coupled electron transfer with photoexcited metal complexes. O. S. Wenger

R. Stanley, Organizer, Presiding

1:30 PHYS 166. Progress in (embedded) correlated wavefunction methods. E. A. Carter 2:00 PHYS 167. Sustainable software components for quantum chemistry. C. D. Sherrill 2:30 PHYS 168. Van der Waals interactions and charge transfer excitations made simple by subsystem DFT. M. Pavanello 2:50 PHYS 169. Exploring the interface of electronic structure theory and chemical dynamics. S. Fatehi, R. P. Steele 3:10 Intermission. 3:30 PHYS 170. Fragmentation without consternation. M. S. Gordon, S. R. Pruitt, C. Bertoni, K. Brorsen 4:00 PHYS 171. Planning for change: Designing large-scale software systems for emerging HPC environments. D. E. Bernholdt 4:30 PHYS 172. Challenges and advances in largescale DFT calculations on GPUs. H. J. Kulik 4:50 PHYS 173. Building force fields: An automatic, systematic and reproducible approach. L. Wang, T. J. Martinez, V. S. Pande 5:10 PHYS 174. Pursuing the CCSD(T) complete basis set limit for the vibrational frequencies of water and other hydrogen bonded clusters: The future of computational chemistry is so bright you’ve got to wear shades. G. S. Tschumper

D. Strongin, Presiding

Section B

A. Morris, Organizer, Presiding

8:30 PHYS 160. Shock-synthesis of prebiotic compounds in oxidizing and reduced impacting simple ices. N. Goldman 9:10 PHYS 161. Phosphorus: Novel prebiotic reaction pathways unveiled from the geologic record. M. A. Pasek 9:50 PHYS 162. Using water-air interfaces to build complexity in prebiotic systems. E. C. Griffith, R. J. Rapf, V. Vaida 10:15 Intermission. 10:35 PHYS 163. Ammonia formation from nitrite and nitrate on molybdenum-modified iron sulfide surfaces. D. Strongin, A. Gordon, S. Shumlas, A. Smirnov, E. Cerkez, M. A. Schoonen 11:15 PHYS 164. Polymerization of dihydroxyacetone catalyzed by mineral surfaces in simulated meteoric impact experiments. V. P. McCaffrey, N. E. Zellner 11:40 PHYS 165. Construction and properties of prebiotic chemical reaction networks. D. Rappoport, D. Y. Zubarev, A. Aspuru-Guzik

Moscone Center, West Bldg. 2002

1:30 Introductory Remarks. 1:45 PHYS 191. Unraveling mechanistic aspects of heterocycle-promoted CO2 electroreduction with quantum chemistry. J. A. Keith 2:15 PHYS 192. Pyridinium as an electrocatayst for the reduction of carbon dioxide to C1 products: Mechanistic considerations. A. B. Bocarsly, J. E. Pander, E. l. Zeitler, Y. Yan, K. Liao 2:45 PHYS 193. Role of pyridine as a biomimetic organo-hydride for homogeneous reduction of CO2 to methanol. C. B. Musgrave, C. Lim, A. Holder, J. T. Hynes 3:05 PHYS 194. Vibrational dynamics of dyes and catalysts on single crystalline TiO2 surfaces. C. Calabrese, H. Vanselous, P. B. Petersen 3:25 Intermission. 3:45 PHYS 195. Electroreduction catalysis on nanocrystalline metal surfaces. M. Kanan 4:15 PHYS 196. Theoretical and experimental approaches meet in solar fuel generation. E. Fujita, J. T. Muckerman, Y. Himeda 4:45 PHYS 197. New water oxidation chemistry of ruthenium complexes with polypyridyl ligands. J. T. Muckerman, D. E. Polyansky, J. J. Concepcion, R. P. Thummel, E. Fujita

Section H Moscone Center, West Bldg. 2003 Extreme Biochemistry from Small Molecules To Large Proteins: Formation, Stability, Structure and Function Prebiotic Chemistry R. Kaiser, Y. Ba, Organizers

Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS Liquid State Theory: Symposium in Honor of Jay Rasaiah Electrified Interfaces Sponsored by COLL, Cosponsored by PHYS

Technical program information known at press time. The official technical program for the 248th ACS National Meeting is available at: www.acs.org/sanfran/2014

‡

Cooperative Cosponsorship

Physical Chemistry of Ionic Liquids Bulk Ionic Liquid Structure Cosponsored by ENFL and INOR J. Wishart, E. Castner, E. Maginn, C. Margulis, Organizers M. Costa Gomes, Presiding 1:30 PHYS 175. Mesophase formation in ionic liquids - what renders an ionic liquid and ionic liquid crystal. A. Mudring 2:05 PHYS 176. Multiple length scales in the landscape of ionic liquids: Prepeak, polarity alternation, and what happens when tails are no longer apolar. H. K. Kashyap, J. J. Hettige, C. J. Margulis, C. Santos, N. S. Murthy, E. W. Castner Jr. 2:40 PHYS 177. Probing the complex structure and properties of ionic liquids using MD simulations. J. Canongia Lopes, K. Shimizu, C. E. Bernardes, L. N. Rebelo 3:15 PHYS 178. EAN-methanol mixtures: Amphiphile meets amphiphile. O. Russina, R. Caminiti, A. Triolo 3:50 Intermission. 4:05 PHYS 179. Structure of ionic liquid/water mixtures investigated by IR and NMR spectroscopy. D. Kim, S. Cha, M. Ao, W. Sung, B. Moon, B. Ahlström, P. Johansson, Y. Ouchi 4:40 PHYS 180. Neutron scattering studies on structures and dynamics of imidazolium-based ionic liquids. O. Yamamuro, M. Kofu 5:15 PHYS 181. Neutron diffraction studies of solvent–solute interactions in ionic liquids. T. G. Youngs, S. E. Norman, J. D. Holbrey, A. Turner, C. Hardacre 5:35 PHYS 182. Using neutron diffraction to identify liquid interactions of amino acid ionic liquids. S. E. Norman, T. G. Youngs

Section D Moscone Center, West Bldg. 2006 Renewable Energy Generation at the Interface Between Theory and Experiment Carbon Dioxide Reduction Cosponsored by ENFL and INOR J. Muckerman, Organizer

Section E Moscone Center, West Bldg. 2008 Computational Spectroscopy Spectroscopy and Dynamics Cosponsored by COMP C. Jarrold, J. Stanton, Organizers G. Engel, Presiding 1:30 PHYS 198. Probing proton mobility and proton transfer reactions using the vibrational spectra of solvated ions. A. B. McCoy, L. E. Dzugan, Z. Lin 2:10 PHYS 199. Structure and solvation of copper based water oxidation catalysts via cryogenic ion spectroscopy. E. Garand

2:50 PHYS 200. Roaming-mediated ultrafast isomerization of geminal tribromides of nonmetals and metals. A. N. Tarnovsky, A. S. Mereshchenko, E. V. Butaeva, V. A. Borin 3:10 Intermission. 3:30 PHYS 201. Striving for kinetic accuracy in a priori theoretical chemical kinetics. S. J. Klippenstein 4:10 PHYS 202. Chirped-pulse microwave spectroscopy in pulsed uniform supersonic flows: Probing reaction dynamics with rotational spectroscopy. A. Suits, C. Abeysekera, J. Oldham, K. Prozument, B. Joalland, L. Zack, B. Park, R. W. Field, I. Sims 4:50 PHYS 203. Predissociation spectroscopy and dynamics of (H2O)3 and (HCl)3 and comparison with experiment. J. Bowman, Y. Wang, J. Mancini 5:30 PHYS 204. Theoretical insight on mechanical sensitivity of chemical reactions rates from ab initio molecular dynamics free energy modeling. N. V. Plotnikov, T. J. Martinez

Section F Moscone Center, West Bldg. 2010 Fundamental Processes of Atmospheric Chemistry Aerosols: From Nucleation To Aging Cosponsored by ENVR D. Farmer, F. Keutsch, Organizers A. Carlton, T. Bertram, Presiding 1:30 PHYS 205. Gas phase nucleation on a molecular level: A new experimental approach. B. Schlaeppi, J. Litman, R. Signorell 2:00 PHYS 206. Mechanisms of ambient nanoparticle growth. M. Johnston, B. Bzdek, J. DePalma, A. Horan 2:30 PHYS 207. Influence of composition on the thermally-induced evaporation of secondary organic aerosol particles. C. D. Cappa, K. R. Kolesar, D. Johnson, A. Kong, K. R. Wilson 3:00 Intermission. 3:30 PHYS 208. Bridging gaps in organic aerosol chemical characterization through novel instrumentation and analysis procedures. B. Williams, R. Martinez, Y. Zhang, D. Hagan, I. Ulbrich, J. Jimenez, T. Hohaus, J. Jayne, D. Worsnop 3:55 PHYS 209. Point source impacts on secondary aerosol formation in the Midwestern United States. E. A. Stone, T. Jayarathne, C. Rathnayake, K. M. Frey, J. Downard 4:20 PHYS 210. Toward the identification of molecular constituents associated with the surfaces of isoprene-derived secondary organic aerosol (SOA) particles. F. Geiger 4:40 PHYS 211. Collisions and reactions at the surfaces of salty water and salty glycerol: Exploring the chemistry of interfacial ions. J. A. Faust, C. Hahn, G. M. Nathanson

Section G Moscone Center, West Bldg. 2001 Nano-Probes for Biological Systems Advanced Imaging and Sensing C. Yang, Organizer B. Tian, Organizer, Presiding S. Scheuring, Presiding 1:30 PHYS 212. Singlet oxygen in single cell experiments: Imparting control and selectivity to the creation and detection of this reactive oxygen species. P. R. Ogilby 2:10 PHYS 213. Plasmonic-based electrochemical imaging of biological phenomena. N. Tao, X. Shan 2:50 Intermission. 3:10 PHYS 214. High-speed and high resolution atomic force microscopy monitors dynamic membrane-mediated membrane protein interactions. S. Scheuring, I. Casuso, A. Colom, F. Rico 3:50 PHYS 215. Biophotonic applications of polarization-sensitive gold nanorods and nanostars. A. Wei 4:30 PHYS 216. Small quantum dot probes for single-molecule studies of motor proteins. S. M. Wichner, M. A. DeWitt, A. Yildiz, B. E. Cohen

PHYS Section H Moscone Center, West Bldg. 2003 Extreme Biochemistry from Small Molecules To Large Proteins: Formation, Stability, Structure and Function Biomolecules Under Stress R. Stanley, Organizer, Presiding 1:30 PHYS 217. Enhancing homochirality by enantio-selective adsorption: A statistical approach. F. Pauzat, G. Marloie, A. Markovits, Y. Ellinger 1:55 PHYS 218. Structural and energetic aspects of the replacement of phosphorus by arsenic in DNA and ATP: A quantum chemical view. Y. Ellinger, J. Pilmé, N. Bolik-Coulon, F. Pauzat 2:20 PHYS 219. Radiolytic destruction of amino acids from Mars to the interstellar medium. R. L. Hudson, P. A. Gerakines 2:45 Intermission. 3:15 PHYS 220. Understanding UV hardiness in prebiotic nucleic acids. M. Ligare, F. Siouri, M. de Vries 3:40 PHYS 221. UV-induced charge separation in a DNA dinucleotide. Y. Zhang, J. Dood, A. Beckstead, X. Li, K. V. Nguyen, C. J. Burrows, R. Improta, B. Kohler 4:05 PHYS 222. Unravelling the vacuum ultraviolet photochemical sinks of CO2 molecules. Z. Lu, Y. C. Chang, Y. Benitez, C. Y. Ng, W. M. Jackson

Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS Liquid State Theory: Symposium in Honor of Jay Rasaiah Ionic and Inhomogeneous Liquids Sponsored by COLL, Cosponsored by PHYS Modeling and Simulations of Electrochemical Interfaces and Materials for Energy Storage Fundamentals of Electrochemical Reactions at Interfaces Sponsored by COMP, Cosponsored by PHYS Quantum Chemical Calculation of Molecular Properties: Symposium in Honor of Professor Nicholas C. Handy Sponsored by COMP, Cosponsored by PHYS Quantum Chemistry #benchmarking #rxns #transitionStates #conformations #quantChem #applications #hashTagSummary Sponsored by COMP, Cosponsored by PHYS

MONDAY EVENING

10:00 PHYS 226. Multiple-environment same-system quantum mechanical molecular mechanical (MESS-QM/MM) calculations. Y. Shao, A. Sodt, G. Koenig, P. Tao, Y. Mei, B. Brooks 10:20 Intermission. 10:40 PHYS 227. From ACES III, to Aces 4, to Aces N. B. A. Sanders, N. Jindal, V. Lotrich, E. Deumens 11:10 PHYS 228. Aquarius: Scalability and extensibility by design. D. A. Matthews, J. F. Stanton 11:40 PHYS 229. Solving structures of supramolecular assemblies by molecular dynamics flexible fitting: Integrating data from X-ray crystallography and cryo-electron microscopy. Y. Liu, K. Schulten

Section B Moscone Center, West Bldg. 2000 Physical Chemistry of Ionic Liquids Volatility vs. Thermal Stability of Ionic Liquids Cosponsored by ENFL and INOR J. Wishart, E. Castner, E. Maginn, C. Margulis, Organizers J. Brennecke, Presiding 8:00 PHYS 230. Recent advances in understanding the reactivity of energetic ionic liquids in propulsion applications. S. D. Chambreau, G. L. Vaghjiani, T. K. Minton, S. R. Leone 8:20 PHYS 231. Ion pair structure and photodissociation dynamics of ionic liquid [emim][Tf2N]. J. Stearns 8:40 PHYS 232. Ionic liquids in-vacuo: Suck it and see! P. Licence, R. Blundell, C. Clarke 9:15 PHYS 233. Using Monte Carlo simulation to compute liquid-vapor saturation properties of realistic models of room temperature ionic liquids. J. R. Errington 9:50 Intermission. 10:10 PHYS 234. Molecular-level understanding of the thermal stability of ionic liquids by using thermochemical experiments and quantum chemical calculations. S. P. Verevkin 10:45 PHYS 235. Thermal stability and evaporation of pure and supported ionic liquid phases. A. Jess, F. Heym 11:20 PHYS 236. Quantum Monte Carlo study of the reaction between 1-butyl-3-methylimidazolium acetate and carbon dioxide. O. A. OlatunjiOjo, Z. Wang, D. Y. Zubarev, W. A. Lester Jr 11:40 PHYS 237. Structural factors controlling short- and long-term thermal stability conditions of bulk and metal-oxide-supported imidazolium ionic liquids. A. Akçay, V. Balci, A. Uzun

Section C Section A Moscone Center, North Bldg. Hall D Sci-Mix N. Levinger, Organizer 8:00 - 10:00 389, 391, 401, 407-410, 413-416, 424, 427-429, 433-434, 436, 439, 441, 447, 449-451, 455-456, 460-461, 463-465, 468-469, 472, 474, 476, 480, 483-486, 488-489, 491, 493-495, 500-501, 503, 506, 508, 514, 524, 529, 535, 537, 540-543, 549-551, 554-555, 557, 561, 563-564, 566-567, 569-570, 576. See subsequent listings.

TUESDAY MORNING Section A Moscone Center, West Bldg. 2002 The Future of Computational Chemistry Cosponsored by COMP T. Crawford, T. Windus, Organizers E. Epifanovsky, Presiding 8:30 PHYS 223. Extreme-scale quantum many-body simulations of complex materials. T. C. Schulthess 9:00 PHYS 224. Reduced scaling in electronic structure theory via tensor hypercontraction. E. G. Hohenstein, R. M. Parrish, T. J. Martinez 9:30 PHYS 225. Algorithms for the exploration of rugged energy landscapes and construction of free energy hypersurfaces in complex systems. M. E. Tuckerman, T. Yu, A. Samanta, P. Chen

Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers N. Agmon, Presiding 8:00 PHYS 238. Early events in protein folding followed by photoacoustic calorimetry after a pH jump. L. G. Arnaut, C. Serpa, C. S. Jesus 8:35 PHYS 239. Excited state intramolecular hydrogen transfer (ESIHT) of 1,8-dihydroxy-9,10-anthraquinone (DHAQ) characterized by ultrafast electronic and vibrational spectroscopy and computational modeling. O. F. Mohammed, E. Nibbering, D. Xiao, V. Batista 9:05 PHYS 240. GFP does ESPT - split GFPs do many things. S. Boxer 9:40 Intermission. 9:55 PHYS 241. Excited-state multiple proton transfer in hydrated 7-azaindole clusters in the gas phase. K. Sakota, G. A. Pino, C. Dedonder, C. Jouvet, H. Sekiya 10:30 PHYS 242. Photoinduced proton-coupled electron transfer in model DNA helices. B. Kohler, Y. Zhang, K. de La Harpe 10:55 PHYS 243. Mimics of the Tyry-His redox relay of photosystem II. A. L. Moore, D. Gust, T. A. Moore, M. J. Llansola-Portolés, G. Kodis, D. D. Méndez-Hernández, J. Tomlin 11:30 PHYS 244. Withdrawn.

Section D Moscone Center, West Bldg. 2006 Renewable Energy Generation at the Interface Between Theory and Experiment Metal Organic Frameworks for Energy Applications Cosponsored by ENFL and INOR A. Morris, Organizer J. Muckerman, Organizer, Presiding 8:45 Introductory Remarks. 9:00 PHYS 245. Role of computational modeling in design of metal-organic frameworks for energy applications. R. Q. Snurr 9:30 PHYS 246. Metal-organic frameworks for energy applications. J. T. Hupp, O. K. Farha 10:00 PHYS 247. Energy transfer in carbon nanotube thin films revealed by 2D white light spectroscopy. R. D. Mehlenbacher, T. J. McDonough, M. Wu, M. Grechko, M. S. Arnold, M. T. Zanni 10:20 Intermission. 10:40 PHYS 248. Controlling electron transport properties in PCNs for solar water splitting. A. J. Morris, S. R. Ahrenholtz, W. Maza 11:00 PHYS 249. Metal-organic frameworks for light-harvesting, water oxidation, and proton reduction. W. Lin 11:30 PHYS 250. Molecular dynamics simulations of catalytic metal-organic frameworks. F. Paesani

Section E Moscone Center, West Bldg. 2008 Computational Spectroscopy Vibrational Spectroscopy Cosponsored by COMP C. Jarrold, J. Stanton, Organizers M. Duncan, Presiding 8:20 PHYS 251. Accurate descriptions of the effects of noncovalent interactions and excess charge on nitrogen containing heterocyclic molecules. N. I. Hammer, G. S. Tschumper 9:00 PHYS 252. Toward thirty thousand quantum states of benzene. B. Poirier, T. Halverson 9:40 PHYS 253. Vibrational frequencies of non-covalent clusters from DFT, MP2, and CCSD(T) computations: Some disconcerting discrepancies. G. S. Tschumper 10:00 Intermission. 10:20 PHYS 254. Selected-ion infrared spectroscopy of small organic cations. M. A. Duncan 11:00 PHYS 255. New approaches to anharmonic vibrational spectroscopy in large molecules. X. Cheng, R. P. Steele 11:20 PHYS 256. Accurate infrared line lists computed for CO2 and SO2 isotopologues. X. Huang, D. W. Schwenke, T. J. Lee, S. A. Tashkun, R. R. Gamache, R. S. Freedman 11:40 PHYS 257. Lifetime of the vibrational states of ultracold diatomic molecules and ions. D. A. Fedorov, D. Barnes, A. Derevianko, S. A. Varganov

Section F Moscone Center, West Bldg. 2010 Fundamental Processes of Atmospheric Chemistry Aerosols: Water, Viscosity and Chemistry Cosponsored by ENVR D. Farmer, F. Keutsch, Organizers B. Williams, E. Stone, Presiding 8:00 PHYS 258. Atmosphere-biosphere interactions during SOAS through multiphase chemistry. A. G. Carlton, K. Nguyen, N. Sareen, M. D. Petters, S. Suda, R. Weber, N. Ng, A. Nenes, B. J. Turpin, H. Guo, L. Xu 8:25 PHYS 259. Effects of water on secondary organic aerosol. K. Barsanti, J. Pankow, A. Mahmud, W. Asher, S. Jathar, M. Kleeman 8:50 PHYS 260. Multiphase chemistry of organic aerosols: The role of water, molecular structure, and viscosity. K. R. Wilson 9:15 PHYS 261. Viscosity of secondary organic material and implications for particle growth and reactivity. J. W. Grayson, L. Renbaum-Wolff, M. Kuwata, A. P. Bateman, M. Sellier, B. J. Murray, J. Shilling, S. T. Martin, A. K. Bertram 9:40 Intermission.

10:05 PHYS 262. Laboratory studies of radical chemistry within organic aerosol. A. J. Carrasquillo, K. E. Daumit, J. H. Kroll 10:30 PHYS 263. Prompt and slow deliquescence of semi-solid, oligomerized aqueous secondary organic aerosol mixed with ammonium sulfate. D. O. De Haan, L. N. Hawkins, M. M. Galloway, M. H. Powelson, K. A. Sullivan, G. P. Schill, M. A. Tolbert 10:55 PHYS 264. Structural insights of water-soluble organic carbon from ultrahigh resolution FT-ICR tandem mass spectrometry. L. R. Mazzoleni, D. A. Habib, M. A. Brege, Y. Zhao, V. Samburova, A. G. Hallar, B. Zielinska, D. Lowenthal 11:20 PHYS 265. Using kinetics modeling to investigate the role of structure and phase on the functionalization and fragmentation of hydrocarbons in the heterogeneous oxidation by OH. A. A. Wiegel, K. R. Wilson, W. D. Hinsberg, F. A. Houle 11:40 PHYS 266. Photochemistry in secondary organic aerosols. S. A. Nizkorodov, P. K. Aiona, N. N. Ali, S. L. Blair, S. A. Epstein, M. L. Hinks, A. Laskin, J. Laskin, H. Lee, H. Lignell, D. E. Romonosky, M. Saiduddin

Section G Moscone Center, West Bldg. 2001 Nano-Probes for Biological Systems Molecular and Nanoscale Probes for Neuroscience B. Tian, C. Yang, Organizers A. Cohen, B. Cui, Presiding 8:40 PHYS 267. Intracellular nanoprobes: Membrane penetration. M. Angle, N. A. Melosh 9:00 PHYS 268. All-optical electrophysiology with microbial rhodopsins. A. E. Cohen 9:40 PHYS 269. New concepts in biosensing using single walled carbon nanotubes and graphene. M. S. Strano 10:20 Intermission. 10:40 PHYS 270. Controlling a reversible self-assembly path of amyloid beta peptide by nanoscale metal surface. K. Yokoyama PHYS 271. Nanoelectrodes for intracellular recording of action potentials. B. Cui 11:40 PHYS 272. Vertical nanopillars for probing cell nuclear mechanics. L. Hanson, W. Zhao, Z. C. Lin, Y. Cui, B. Cui

Section H Moscone Center, West Bldg. 2003 Extreme Biochemistry from Small Molecules To Large Proteins: Formation, Stability, Structure and Function Extreme Enzymes R. Kaiser, Organizer R. Stanley, Y. Ba, Organizers, Presiding 8:30 PHYS 273. Thermal collapse of the time required for primordial chemistry and the early evolution of enzymes. R. Wolfenden 9:10 PHYS 274. Tapping new sources of cellulases: Extremophiles add to the fray. D. S. Clark 9:50 PHYS 275. Mass spectrometry based approaches to probe bacterial and archaeal colonies and environments. M. Ahmed, L. Takahashi, Y. Fang 10:30 Intermission. 11:00 PHYS 276. Adaptations of antifreeze proteins to function at the ice-water interface. P. L. Davies 11:40 PHYS 277. DNA repair under extreme conditions: The redox chemistry and thermodynamics of substrate binding of an extremophilic DNA photolyase. Y. M. Gindt, B. Edani, S. Munshi, R. Stanley

ACS Award for Encouraging Disadvantaged Students into Careers in the Chemical Sciences: Symposium in Honor of Rigoberto Hernandez Advancing the Chemical Sciences Through Diversity in Participation Sponsored by CMA, Cosponsored by ANYL, CHED, COMP, D&I, PHYS, PMSE, POLY, and PROF Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS International Collaborations with International Impact: Chemistry for Global Change GSSPC Symposium Sponsored by CHED, Cosponsored by ANYL, COLL, ENFL, ENVR, MEDI, MPPG, PHYS, PRES, PROF, and WCC

PHYS Liquid State Theory: Symposium in Honor of Jay Rasaiah Aqueous Solutions, Ions, Electrolytes Sponsored by COLL, Cosponsored by PHYS Modeling and Simulations of Electrochemical Interfaces and Materials for Energy Storage Battery Materials and Interfaces (Mostly Electrodes) Sponsored by COMP, Cosponsored by PHYS Molecular Mechanics We improve the #forceFields. You #oohandaah About the Achievements. #weAreModest Sponsored by COMP, Cosponsored by PHYS Quantum Chemical Calculation of Molecular Properties: Symposium in Honor of Professor Nicholas C. Handy Sponsored by COMP, Cosponsored by PHYS

TUESDAY AFTERNOON

TECHNICAL PROGRAM T. Crawford, T. Windus, Organizers K. Bravaya, Presiding 8:30 PHYS 285. Methods and models and software for molecular simulation. T. Head-Gordon 9:00 PHYS 286. Scalable strategies for polarizable molecular dynamics simulations. J. Piquemal 9:30 PHYS 287. Present and future of QM/classical approaches to simulate the effect of the environment on molecular processes. B. Mennucci 10:00 PHYS 288. Evaluating force field accuracy of RNA dynamics using enhanced sampling methods. C. Bergonzo, N. M. Henriksen, D. R. Roe, T. E. Cheatham III 10:20 Intermission. 10:40 PHYS 289. Software for computational chemistry and materials modeling. E. Deumens 11:10 PHYS 290. Exploring computational frameworks for future computational chemistry. M. Parashar 11:40 PHYS 291. Barrier height problem needs a solvation solution. D. Tomlinson, M. S. Gordon

Section A

Section B

Moscone Center, West Bldg. 2002

Moscone Center, West Bldg. 2002

Physical Chemistry Awards Symposium

Physical Chemistry of Ionic Liquids Ionic Liquids at Interfaces Cosponsored by ENFL and INOR

N. Levinger, Organizer, Presiding 1:30 Introductory Remarks. 1:35 PHYS 278. Single-molecule nanocatalysis. P. Chen 2:05 PHYS 279. Tackling small-gap compounds in electronic structure theory. F. U. Furche 2:35 PHYS 280. Molecular quantum tomography: From ensemble to solo, from outside to within a single molecule. V. A. Apkarian 3:05 PHYS 281. Ion behavior at the interfaces between air and aqueous electrolyte solutions: Lessons learned from molecular dynamics simulations. D. J. Tobias 3:35 Intermission. 3:55 PHYS 282. Dipole moment of the HOOO radical: Resolution of a structural enigma. G. E. Douberly 4:25 PHYS 283. Measuring complex molecular dynamics in solution with high spatial and temporal resolution. M. Khalil 4:55 PHYS 284. Catalytic growth of nanomaterials: From model systems to integrated processing. S. Hofmann

ACS Award for Encouraging Disadvantaged Students into Careers in the Chemical Sciences: Symposium in Honor of Rigoberto Hernandez Advancing the Chemical Sciences Through Diversity in Participation Sponsored by CMA, Cosponsored by ANYL, CHED, COMP, D&I, PHYS, PMSE, POLY, and PROF International Collaborations with International Impact: Chemistry for Global Change GSSPC Symposium Sponsored by CHED, Cosponsored by ANYL, COLL, ENFL, ENVR, MEDI, MPPG, PHYS, PRES, PROF, and WCC Modeling and Simulations of Electrochemical Interfaces and Materials for Energy Storage Battery Materials and Interfaces (Interfaces, SEI, Electrolytes) Sponsored by COMP, Cosponsored by PHYS Quantum Chemistry Application of #quantChem To the World Around Us. #checkUsOut Sponsored by COMP, Cosponsored by PHYS

WEDNESDAY MORNING Section A Moscone Center, West Bldg. 2000 The Future of Computational Chemistry Cosponsored by COMP

Technical program information known at press time. The official technical program for the 248th ACS National Meeting is available at: www.acs.org/sanfran/2014

‡

Cooperative Cosponsorship

J. Wishart, E. Maginn, C. Margulis, E. Castner, Organizers O. Russina, Presiding 8:00 PHYS 292. Understanding colloidal stability in ionic liquid [Bmim][BF4]. J. Gao, R. Ndong, M. Shiflett, N. Wagner 8:20 PHYS 293. Solvation and structure in protic ionic liquids. R. Atkin, T. Murphy, R. Hayes, S. Imberti, G. G. Warr 8:55 PHYS 294. Proton hopping in spatially confined ionic liquids. J. A. Reimer 9:30 PHYS 295. Possibility of super Arrhenius ion conduction: Pseudo-protic ionic liquids. Y. Umebayashi, H. Doi, W. Hikari, T. Sonnleitner, R. Buchner, Y. Amo 10:05 Intermission. 10:20 PHYS 296. Nanostructure of protic ionic liquids. T. L. Greaves, D. F. Kennedy, N. Kirby, S. T. Mudie, A. Hawley, Y. Shen, G. Song, C. J. Drummond 10:55 PHYS 297. Cellulose in ionic liquids: Dissolution experiments in the presence of a co-solvent and solvation of a microfibril by molecular simulation. A. A. Padua, S. Velioglu, J. Devemy, J. Andanson, M. F. Costa Gomes 11:30 PHYS 298. Ultra slow relaxation process at surfaces of dicationic ionic liquids. Y. Ouchi

Section C Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers L. Tolbert, Presiding 8:00 PHYS 299. Theory of proton vibrational stretch frequencies in solution phase acid-base hydrogen-bonded complexes in ground and excited electronic states. P. M. Kiefer, E. Pines, D. Pines, J. T. Hynes 8:35 PHYS 300. Step-wise deformation of bovine and human serum albumin by an anionic surfactant: An investigation using proton transfer probe norharmane. S. Ghosh, S. Chakrabarty, D. Bhowmik, G. S. Kumar, N. Chattopadhyay 9:10 PHYS 301. Proton coupled electron transfer reactions in photosynthesis and biomimetics. B. A. Barry 9:40 Intermission. 9:55 PHYS 302. Proton migration and privileged water exchange in the green fluorescent protein. A. Shinobu, N. Agmon 10:30 PHYS 303. Proton-transfer-induced modification on firefly bioluminescence. Y. Rhee, H. Kim 10:55 PHYS 304. Excited state proton transfer in a live lung cell: Normal and cancer cell. R. Chowdhury, A. Saha, A. K. Mandal, B. Jana, S. Ghosh, K. Bhattacharyya

11:30 PHYS 305. Correlation between excited-state intramolecular proton-transfer and singlet-oxygen quenching activity in intramolecularly hydrogen-bonded anthraquinone derivatives. S. Nagaoka, H. Endo, K. Ohara

Section D Moscone Center, West Bldg. 2006 Renewable Energy Generation at the Interface Between Theory and Experiment Small Molecule Activation and QDs Cosponsored by ENFL and INOR J. Muckerman, Organizer A. Morris, Organizer, Presiding 8:50 Introductory Remarks. 9:05 PHYS 306. How predictive is quantum chemistry for small molecule activation? Catalytic dinitrogen fixation and the degradation of [FeFe] hydrogenase by oxygen. M. Reiher 9:35 PHYS 307. Reduction of dinitrogen catalytically to ammonia with protons and electrons. R. R. Schrock 10:05 PHYS 308. Catalytic materials for energy conversion and storage: From theory to product. Y. Kang, J. Snyder, C. Chen, G. A. Somorjai, N. M. Markovic, P. Yang, V. R. Stamenkovic 10:25 PHYS 309. Surface modification and hole stabilization: Investigating the role of Na2S in liquid junction photovoltaics. D. A. Hines, P. V. Kamat 10:45 Intermission. 11:00 PHYS 310. Electron delocalization at nanocrystal-organic interfaces. V. Amin, K. Aruda, R. Harris, S. Jin, E. Weiss 11:30 PHYS 311. Quantum dot solar cell materials: Insights from time-domain ab initio studies. O. V. Prezhdo

Section E Moscone Center, West Bldg. 2008 Computational Spectroscopy Condensed Phase Cosponsored by COMP C. Jarrold, J. Stanton, Organizers K. Raghavachari, Presiding 8:00 PHYS 312. Electronic structure of aqueous carbonic acid by X-ray spectroscopy. R. J. Saykally 8:40 PHYS 313. Singlet fission in the condensed phase: Special features of molecular crystals. P. Teichen, S. Strong, J. D. Eaves 9:20 PHYS 314. Structure, dynamics, and delocalization in conjugated polymers revealed with Raman spectroscopy. A. Bragg 9:40 Intermission. 10:00 PHYS 315. Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates: CCSD(T) frequencies for (H2O)n, n=2-8 and other aqueous complexes. S. S. Xantheas, E. Miliordos 10:40 PHYS 316. Optical absorption, circular dichroism, and magnetic circular dichroism of gold and silver nanoparticles. C. M. Aikens 11:20 PHYS 317. Time-dependent density functional theory studies of optical properties of Au nanoparticles: Octahedra, truncated octahedra, and icosahedra. G. Bae, C. M. Aikens 11:40 PHYS 318. Theoretical study of the Inelastic Electron Tunneling (IET) response of a single C60 molecule sandwiched between gold electrodes. A. Ségerie, V. Liégeois, B. Champagne

Section F Moscone Center, West Bldg. 2010 Fundamental Processes of Atmospheric Chemistry Aerosols: Climate Implications Cosponsored by ENVR D. Farmer, F. Keutsch, Organizers C. Cappa, K. Barsanti, Presiding 8:00 PHYS 319. Combining field and laboratory studies of aerosol chemical composition to understand ice cloud formation. D. J. Cziczo, D. Murphy, K. Froyd, S. Garimella, K. Ardon-Dryer

8:30 PHYS 320. Towards a better understanding of the physical chemistry of surfactants in cloud activation: Laboratory results and field observations at the Pallas GAW station, Finland. B. Noziere, C. Baduel, S. Ekström, A. Hyvärinen, H. Lihavainen, T. Anttila, T. Raatikainen 9:00 PHYS 321. Impact of aerosols on clouds and regional climate. K. A. Prather 9:30 Intermission. 10:00 PHYS 322. Why chemistry matters for aerosol size and aerosol-cloud-climate interactions: Where do aerosol-climate researchers need help from chemists? J. R. Pierce 10:25 PHYS 323. Chemical evolution of combustion aerosol and its climate-forcing properties. R. C. Sullivan, A. Ahern, E. Robinson, R. Saleh, D. Tkacik, A. Presto, R. Yokelson, J. Thornton, G. Saliba, C. Mazzolini, A. Sedlacek, R. Subramanian, A. Robinson, N. Donahue 10:50 PHYS 324. From the lab to the sky: Linking biological aerosol particles, atmospheric ice nuclei, and precipitation. J. A. Huffman, A. J. Prenni, P. J. DeMott, C. Pöhlker, R. H. Mason, M. Si, C. J. Schumacher, J. Li, J. Fröhlich-Nowoisky, Y. Tobo, V. Després, B. Schmer, D. J. Gochis, I. Müller-Germann, C. Ruzene, M. O. Andreae, S. M. Kreidenweis, A. K. Bertram, U. Pöschl 11:15 PHYS 325. Chemistry of mineral dust and sea spray aerosols. V. H. Grassian 11:40 PHYS 326. Molecular changes to mineral dust during atmospheric aging and consequences for heterogeneous ice nucleation. S. K. Sihvonen, G. P. Schill, K. A. Murphy, N. A. Lyktey, K. T. Jansen, D. P. Veghte, V. J. Alstadt, K. T. Mueller, M. A. Tolbert, M. A. Freedman

Section G Moscone Center, West Bldg. 2001 What Does 20th Century Physical Chemistry Have To Say To 21st Century Physical Chemists? Cosponsored by HIST G. Patterson, Organizer, Presiding 9:10 Introductory Remarks. G. Patterson. 9:20 PHYS 327. Infrared and Raman spectroscopy: From the beginning. H. L. Strauss 9:55 PHYS 328. Quantum chemistry in the 20th and 21st centuries. H. F. Schaeffer 10:30 Intermission. 10:50 PHYS 329. Unsung heroes of the quantum weird. C. Cobb 11:25 PHYS 330. Slip, stick, or jump: Orientational relaxation in the liquid phase. B. M. Ladanyi

Section H Moscone Center, West Bldg. 2003 Extreme Biochemistry from Small Molecules To Large Proteins: Formation, Stability, Structure and Function Extreme Enzymes R. Kaiser, Y. Ba, Organizers R. Stanley, Organizer, Presiding 8:50 PHYS 331. Extreme proteins: How fast-folding and stable can we make proteins? M. Gruebele 9:15 PHYS 332. Combined bioinformatic and experimental approach to extreme enzyme function: The case of a cold and salt active β-galactosidase from Antarctica. S. DasSarma, R. Karan, J. Kim, K. King, P. DasSarma 9:55 PHYS 333. Novel enzymes and pathways in the Archaea. H. Atomi, H. Tomita, Y. Yokooji, T. Ishibashi, T. Imanaka 10:35 Intermission. 11:05 PHYS 334. Intermolecular interactions of type I ice binding proteins (IBP) with water in the ice-IBP-water interfaces and the molecular mechanism of action of IBPs to inhibit the growth of ice crystals. Y. Ba 11:45 PHYS 335. Extremophile DNA photolyases: DNA repair under extreme conditions. S. Munshi, Y. M. Gindt, R. J. Stanley

Chemistry of Atmospheric Nitrogen-Containing Compounds Sponsored by ENVR, Cosponsored by PHYS Control, Characterization, and Impact of Nanocrystal Surface Chemistry Sponsored by COLL, Cosponsored by PHYS Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS

PHYS Liquid State Theory: Symposium in Honor of Jay Rasaiah Hydrophobicity and Water in Biology Sponsored by COLL, Cosponsored by PHYS Modeling and Simulations of Electrochemical Interfaces and Materials for Energy Storage Electrolyte Stability in Li-ion and Beyond Li Batteries Sponsored by COMP, Cosponsored by PHYS Molecular Mechanics Shocking (#electrostatics) and Polarizing (#polarization) talks Sponsored by COMP, Cosponsored by PHYS Quantum Chemical Calculation of Molecular Properties: Symposium in Honor of Professor Nicholas C. Handy Sponsored by COMP, Cosponsored by PHYS

WEDNESDAY AFTERNOON Section A Moscone Center, West Bldg. 2000 The Future of Computational Chemistry Cosponsored by COMP T. Crawford, T. Windus, Organizers T. Shiozaki, Presiding 1:30 PHYS 336. Tackling the formal and technical complexity of many-body electronic structure. E. F. Valeev 2:00 PHYS 337. Strong correlations via symmetry breaking and restoration. G. E. Scuseria 2:30 PHYS 338. Novel developments in efficient ab initio quantum chemistry methodology. L. Bytautas, K. Ruedenberg, G. E. Scuseria, N. Matsunaga, J. Dukelsky 2:50 PHYS 339. Equation of motion formalism of second order many-body perturbation theory (EOM-MBPT2) and second-order approximate coupled-cluster (EOM-CC2). J. J. Goings, M. Caricato, M. Frisch, X. Li 3:10 Intermission. 3:30 PHYS 340. Equation-of-motion coupled-cluster methods for electronic resonances: Challenges and solutions. K. Bravaya 4:00 PHYS 341. Towards performance-portable generation of tensor kernels for computational chemistry. S. Rajbhandari, K. Stock, P. Sadayappan 4:30 PHYS 342. General-purpose tensor algebra software library (libtensor). E. Epifanovsky, M. Wormit, A. I. Krylov, A. Dreuw, M. Head-Gordon 4:50 PHYS 343. Excitation energies with cost-reduced variant of the active-space EOMCCSDT method: The EOMCCSDt-3 approach. H. Hu, K. Kowalski

Section B Moscone Center, West Bldg. 2002 Physical Chemistry of Ionic Liquids Ionic Liquids at Interfaces Cosponsored by ENFL and INOR J. Wishart, E. Maginn, E. Castner, C. Margulis, Organizers T. Greaves, Presiding 1:30 PHYS 344. Structure and behavior of ionic liquid interfaces and thin films. S. K. Shaw, A. J. Lucio, R. S. Anaredy, L. T. Roach 1:50 PHYS 345. Ultrathin ionic liquid layers - a close look at the interface. F. Rietzler, M. Piermaier, A. Deyko, J. Fichtner, H. Steinrück, F. Maier 2:10 PHYS 346. Surface structures of ionic liquids observed by high-resolution Rutherford backscattering spectroscopy. K. Nakajima, S. Oshima, M. Miyashita, S. Nakanishi, M. Suzuki, K. Kimura 2:45 PHYS 347. Scattering dynamics of hyperthermal oxygen atoms on a series of ionic liquid surfaces: [C4mim][BF4], [C8mim][BF4], and [C12mim] [BF4]. T. K. Minton, B. C. Marshall, E. J. Smoll, S. Purcell, K. G. McKendrick, G. C. Schatz 3:05 PHYS 348. Simulations of ionic liquids near charged walls. R. M. Lynden-Bell, M. V. Fedorov, L. M. Varela 3:40 Intermission. 3:55 PHYS 349. Ionic liquids on charged surfaces and inside nanoporous electrodes. D. Bedrov, J. Vatamanu

4:30 PHYS 350. Photochemical strategies for nanoscale growth at ionic liquid interfaces. D. Wagle, G. A. Baker 5:05 PHYS 351. In situ reaction studies in ionic liquids. H. Steinrück

Section C Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers J. Waluk, Presiding 1:30 PHYS 352. Intramolecular excited state proton transfer: The key to photon induced dynamics in protonated aminoacids. C. Jouvet, C. Dedonder, G. Feraud, G. Gregoire, M. Broquier, S. Soorkia 2:05 PHYS 353. Hydrogen-bond assisted non-radiative decay in solutions and liquid/liquid interfaces. B. Dereka, S. Richert, S. MosqueraVazquez, E. Vauthey 2:30 PHYS 354. Novel, emission-tunable, and ESIPT-capable organic fluorophores. D. T. Gryko, L. Flamigni, A. Ciuciu, K. Skonieczny, A. J. Stasyuk, M. Cyra nski, ´ B. Ventura, M. Banasiewicz, B. Kozankiewicz 3:05 PHYS 355. Investigating ultrafast radiationless decay of a photoacid: Simulating 3-cyano-6-hydroxycoumarin with implicit and explicit ab initio solvent models. S. Hong, B. Nebgen, L. V. Slipchenko 3:30 Intermission. 3:45 PHYS 356. Proton shuttle kinetics in a GFP variant switched by pKs changes in a low barrier hydrogen bond. J. Pan, M. Vengris, D. Stoner-Ma, D. Madsen, P. J. Tonge, D. Larsen 4:20 PHYS 357. Designing ESIPT molecules for full-colormolecular pixel system. S. Park, J. Kwon 4:55 PHYS 358. Time-resolved fluorescence study of excited-state proton transfer. T. Htun 5:20 PHYS 359. Atypical modulations in the excited state intramolecular proton transfer by diffusive solvent relaxation in room temperature protic ionic liquids. H. Pal

2:10 PHYS 367. Spectroscopy of cryogenically cooled anions via slow electron velocity-map imaging. D. M. Neumark 2:50 PHYS 368. Configuration screen using explicitly correlation function for ground and excited state energies. A. Chakraborty, M. G. Bayne 3:10 Intermission. 3:30 PHYS 369. Quantifying vibronic contributions to long-lived coherence in photosynthesis. G. S. Engel 4:10 PHYS 370. Optimizing DFT predictions of chromophore hyperpolarizability. L. E. Johnson, B. H. Robinson 4:30 PHYS 371. Dyson orbitals for calculating photoionization cross-sections. A. O. Gunina, A. I. Krylov 4:50 PHYS 372. 2D Fourier transform infrared-Raman and infrared-visible spectroscopies: Experiment and theory. T. L. Courtney, Z. W. Fox, M. Khalil 5:10 PHYS 373. Ultraviolet photoelectron spectroscopy of methylphenoxide anions. W. K. Gichuhi, D. J. Nelson, E. M. Miller, W. C. Lineberger 5:30 PHYS 374. Computational modeling of electronic spectra of actinide complexes. J. Li, J. Su, F. Wei

Section F Moscone Center, West Bldg. 2010 What Does 20th Century Physical Chemistry Have To Say To 21st Century Physical Chemists? Cosponsored by HIST

3:20 PHYS 387. Enzymology and biotechnology of acetate utilizing methanogens. J. G. Ferry 4:00 PHYS 388. Protein cage nanoreactors: Synthetic enzyme cascades derived from the hyperthermophile Pyrococcus furiosis. T. Douglas, D. P. Patterson, B. Schwarz

Chemistry of Atmospheric Nitrogen-Containing Compounds Sponsored by ENVR, Cosponsored by PHYS Control, Characterization, and Impact of Nanocrystal Surface Chemistry Sponsored by COLL, Cosponsored by PHYS Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS Liquid State Theory: Symposium in Honor of Jay Rasaiah Confined Gas, Proton Hydration and Complex Systems Sponsored by COLL, Cosponsored by PHYS Modeling and Simulations of Electrochemical Interfaces and Materials for Energy Storage Multiscale and Multiphysics Modeling Sponsored by COMP, Cosponsored by PHYS Quantum Chemical Calculation of Molecular Properties: Symposium in Honor of Professor Nicholas C. Handy Sponsored by COMP, Cosponsored by PHYS Quantum Chemistry #methodMadness of the #QuantChem variety! #pushingElectrons Sponsored by COMP, Cosponsored by PHYS

G. Patterson, Organizer, Presiding 1:30 PHYS 375. Physical chemistry − now and then. M. J. Cardillo 2:00 PHYS 376. How did we get here? Teaching chemistry with a historical perspective. K. A. Olsson, N. E. Levinger, M. M. Balgopal 2:30 Intermission. 2:50 PHYS 377. Reaction dynamics in liquid droplets. R. N. Zare 3:20 PHYS 378. Some modest proposals for 21st century physical chemists. J. Hynes 3:50 Panel Discussion.

WEDNESDAY EVENING

Section G

N. Levinger, P. Chou, K. Solntsev, Organizers

Section D

Moscone Center, West Bldg. 2001

Moscone Center, West Bldg. 2006

Nano-Probes for Biological Systems Nanomedicine

Renewable Energy Generation at the Interface Between Theory and Experiment Dye Sensitized Solar Cells Cosponsored by ENFL and INOR

C. Yang, B. Tian, Organizers, Presiding

6:00 - 8:00 PHYS 389. Interplay of hydrophobic and electrostatic interactions in the modulation of ground and excited state protonation-deprotonation equilibria of two positional isomers in their complexes with cucurbiturils. V. Kant PHYS 390. Excited state concerted proton electron transfer in the isolated 7-azaindole-phenol H-bonded complex. C. Dedonder, M. C. Capello, M. Broquier, C. Jouvet, G. A. Pino PHYS 391. Withdrawn. PHYS 392. ESIPT-based fluorescent probe for imaging lipid domains in membranes. Y. Mely, V. Kilin, O. Glushonkov, L. Richert, A. S. Klymchenko PHYS 393. Ultrafast dynamics of a bistable excited-state intramolecular proton transfer photoswitch. J. Bahrenburg, M. F. Rode, J. Nowacki, A. L. Sobolewski, F. Temps PHYS 394. Exploring water micro-solvation dynamics: The missing link for understanding enzyme structure and catalysis. H. Yang PHYS 395. Photoinduced proton-coupled electron transfer involving quinolinium cations. C. Costa Corbelle, M. Mosquera, B. Fernández, J. Pérez Lustres, M. Ríos Rodríguez, F. Rodríguez Prieto PHYS 396. Photoinduced control of conductivity in a hydrogen-bonded polymer gel: Effect of polyanions. E. Vaganova, E. Wachtel, F. Dubnikov, A. Gankin, S. Yitzchaik

J. Muckerman, Organizer A. Morris, Organizer, Presiding 1:30 Introductory Remarks. 1:45 PHYS 360. New challenges for modeling: From dye-sensitized to perovskite solar cells. F. De Angelis 2:15 PHYS 361. Mechanisms of iodide electron transfer chemistry for solar energy conversion. W. Ward, K. Hu, G. Meyer 2:45 PHYS 362. TDDFT modeling of spin-orbit coupling in ruthenium and osmium solar cell sensitizers. S. Fantacci, E. Ronca, F. De Angelis 3:05 PHYS 363. Determining the reaction order for TiO2(e-)|S+→ TiO2|S charge recombination at sensitized TiO2 interfaces with Ostwald Isolation. E. C. Brigham, G. J. Meyer 3:25 Intermission. 3:45 PHYS 364. Iron-based chromophores for dye-sensitized solar cells: Combining experiment and theory to probe excited-state dynamics and interfacial electron transfer. J. K. McCusker 4:15 PHYS 365. Iron-based sensitizers for DSSCs: A computational view. E. Jakubikova

Section E Moscone Center, West Bldg. 2008

1:30 PHYS 379. Functional silicon nanowires: A 1D nano-bio model system for drug delivery. C. Yang, W. Zhang, J. Cheng 2:10 PHYS 380. Gold nanostar probes for imaging and therapeutics. T. W. Odom 2:50 PHYS 381. Silicon nanowire based nanobionics as cellular force probes and morphogenic stimulators. J. F. Zimmerman, G. Murray, J. Jumper, B. Tian 3:10 Intermission. 3:30 PHYS 382. Encoded SERS nanoprobes: In-vivo spectroscopic detection of single nanoparticles and single tumor cells. X. Qian, X. Wang, D. M. Shin, S. Nie 4:10 PHYS 383. Polymer /fullerene nanobioprobes for formation of ROS through charge transfer and triplet photochemistry, and their application in photodynamic therapy. M. Doshi, A. Copik, A. J. Gesquiere 4:30 PHYS 384. Optical signature of formation of protein corona in the firefly LuciferaseCdSe quantum dot complex. J. Elward, F. Irudayanathan, S. Nangia, A. Chakraborty

Section H

Extreme Biochemistry from Small Molecules To Large Proteins: Formation, Stability, Structure and Function Extremophiles in Biotechnology R. Kaiser, Organizer

C. Jarrold, Organizer

1:30 PHYS 385. Engineering a hyperthermophile to produce fuels and chemicals. M. W. Adams 2:10 PHYS 386. Mn(II)-dependent mechanisms of extreme oxidative stress resistance in bacteria and yeasts: The Humpty Dumpty paradigm. M. J. Daly 2:50 Intermission.

1:30 PHYS 366. Extrapolation methods for predicting the energy and lifetime of a temporary anion. T. Sommerfeld

Moscone Center, North Bldg. Hall D Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd

Moscone Center, West Bldg. 2003

Computational Spectroscopy Electronic Spectroscopy Cosponsored by COMP J. Stanton, Organizer, Presiding

Section A

R. Stanley, Y. Ba, Organizers, Presiding

The use of any device to capture images (e.g., cameras and camera phones) or sound (e.g., tape and digital recorders) or to stream, upload or rebroadcast speakers or presentations is strictly prohibited at all official ACS meetings and events without express written consent from ACS.

TECHNICAL PROGRAM

PHYS 397. Thermodynamic correlations between amino-type excited-state intramolecular proton transfer, proton-donor/acceptor capabilities, and hydrogen-bond strengths. H. Tseng, J. Liu, Y. Chen, C. Chen, T. Wang, K. Liu, C. Chau, P. Chou PHYS 398. Locked ortho- and para- core chromophores of green fluorescent protein: Leaping emission intensity via structural constraint. Y. Chen, Y. Hsu, H. Tseng, W. Chuang, T. Lin, J. Shen, C. Lee, W. Hung, B. Hong, S. Liu, P. Chou PHYS 399. Searching for the pyrrolic hydrogen bonding systems undergoing excited-state intramolecular proton transfer. Y. Hsu, Z. Zhang, Y. Chen, J. Shen, W. Chuang, P. Chou PHYS 400. Revisiting water catalyzed excited-state proton transfer reaction in 7-azaindole and its analogs. Y. Wu, H. Huang, J. Shen, H. Tseng, P. Chou PHYS 401. Characterization of the nontraditional enol-based photoacidity of firefly oxyluciferin. L. Pinto da Silva, J. C. Esteves da Silva PHYS 402. Flavonoids as duplex and quadruplex DNA ligands: Biophysical studies. B. Sengupta, D. Davis, K. Harris, D. Ward, D. Gholar, P. K. Sengupta PHYS 403. Simulating the infrared spectra of small protonated water clusters. W. Kulig, N. Agmon PHYS 404. Competition and interplay of various intermolecular interactions in ultrafast excited-state proton and electron transfer reactions. M. G. Kuzmin, I. V. Soboleva, V. L. Ivanov, K. M. Solntsev PHYS 405. Probing water micro-solvation in proteins bywater catalysed proton-transfer tautomerism. J. Shen, W. Chao, C. Liu, H. Pan, H. Yang, C. Chen, Y. Lan, L. Lin, J. Wang, J. Lu, S. C. Chou, K. Tang, P. Chou PHYS 406. Two-step photoinduced proton transfer in sec-1,2-dihydroquinolines: Effect of solvent composition. T. D. Nekipelova, I. V. Shelaev, F. E. Gostev, V. A. Kuzmin, V. A. Nadtochenko PHYS 407. Photophysics of a model aromatic Schiff base: Theoretical study on salicylidene methylamine and its derivatives in a context of molecular photoswitching. J. Jankowska, M. F. Rode, J. Sadlej, A. L. Sobolewski PHYS 408. Characterization of low-frequency vibrational motions in excited state proton transfer for a green fluorescent protein-calmodulin sensor. B. G. Oscar, W. Liu, Y. Wang, Y. Zhao, R. Campbell, C. Fang PHYS 409. Time-resolved vibrational analysis to unveil excited state proton transfer mechanisms: A theoretical-computational protocol. G. Donati, A. Petrone, N. Rega PHYS 410. Exploring the reactivity by integrating the intrinsic reaction coordinate: The excited state proton transfer in the Green Fluorescent Protein. A. Petrone, P. Cimino, H. P. Hratchian, M. J. Frisch, N. Rega PHYS 411. Carbonic acid is stronger acid than lactic acid. D. Pines, J. Ditkovich, T. Mokari, P. M. Kiefer, J. T. Hynes, E. Pines PHYS 412. Synthesis and characterization of 2-(2’-aminophenyl)benzothiazole derivatives and evidences of their amino-type excited-state intramolecular proton transfer behaviors. J. Liu, Y. Chen, H. Tseng, C. Hung, C. Chen, T. Wang, Y. Chou, K. Liu, C. Chao, P. Chou PHYS

Section A Moscone Center, North Bldg. Hall D Physical Chemistry of Ionic Liquids Cosponsored by ENFL and INOR J. Wishart, E. Maginn, E. Castner, C. Margulis, Organizers 6:00 - 8:00 PHYS 413. Empirical valence bond potentials for the capture of acidic gases by ionic liquids. L. R. Baxter, D. M. Chipman, S. A. Corcelli PHYS 414. Computational study of the solvation chemistry of alcohols in ionic liquids. D. Kerlé, E. J. Maginn PHYS 415. Self-consistent field method for charge optimization in ionic liquids. J. Liu, H. Kim PHYS 416. Effect of alkyl chain length on hygroscopicity of nanoparticles and thin films of imidazolium-based ionic liquids. A. C. MacMillan, T. M. McIntire, J. A. Freites, S. A. Epstein, D. J. Tobias, S. A. Nizkorodov PHYS 417. Multiscale modeling of the dissolution of cellulose bundles in ionic liquids. B. D. Rabideau, A. E. Ismail

‡

Cooperative Cosponsorship

418. Impact of ionic liquids on the structure of cellulose. V. Bharadwaj, T. Schutt, C. Kinsinger, T. Ashurst, C. M. Maupin PHYS 419. Enhanced degradation of cellulosic biomass through the use of ionic liquid-water-cellulase mixtures. T. Schutt, C. M. Maupin PHYS 420. Early solvation dynamics of an excess electron in aliphatic ionic liquids coupled with the bis(trifluoromethylsulfonyl)amide anion. C. Xu, A. Durumeric, H. K. Kashyap, J. Kohanoff, C. J. Margulis PHYS 421. Interactions of one and two water molecules with 1,2,4-triazolium dinitramide dimers. J. A. Conrad, M. S. Gordon, S. R. Pruitt PHYS 422. Solvation of D-glucose in ionic liquids and water. H. Kim, N. R. Dhumal, H. J. Kim PHYS 423. Computer simulation study of the ionic liquid, chloline acetate, and its mixtures with water. J. Willcox, H. Kim PHYS 424. Temperature dependence of solvation in ionic liquids. E. C. Wu, H. J. Kim PHYS 425. Anions as fundamental descriptors of structure and their role in the anomalous temperature dependence of the first sharp diffraction peak in phosphonium ILs. J. J. Hettige, H. K. Kashyap, H. V. Annapureddy, C. J. Margulis PHYS 426. Structure and wetting of ionic liquid nanofilms. A. B. Biedron, E. W. Castner, Jr., E. L. Garfunkel PHYS 427. Surface excess and structure of Gibbs monolayer of long-chain ionic liquids. W. Sung, W. Wang, N. A. Anderson, M. Ao, D. Vaknin, D. Kim PHYS 428. Oligoethers + LiNtf2 mixtures: Solvated ionic liquids? K. Shimizu, J. N. Canongia Lopes PHYS 429. Li ion behavior in organic solvents. A. L. Arteaga, L. Reed, E. Menke PHYS 430. Electrochemistry of technetium-99 complexes in ionic liquids and other nonaqueous media. J. Hatcher, L. Francesconi, B. P. BurtonPye, J. Wishart PHYS 431. Vibrational dynamics of the C-H stretch region of imidazolium based ionic liquids [Cnmim] [NTf2]. R. Ludwig, S. Chatzipapadopoulos, F. Friedriszik, M. Lütgens, T. Zentel, S. Ivanov, S. Schmode, S. Lochbrunner, O. Kühn PHYS 432. Ultrafast hydrogen bonding dynamics of water and alcohols in ionic liquids. P. L. Kramer, C. H. Giammanco, M. D. Fayer PHYS 433. Spectroscopic studies of gas-phase ionic liquids. R. Cooper, A. Zolot, J. Stearns PHYS 434. Graphene oxide supercapacitors with an ionic liquid electrolyte: A computer simulation study. A. D. DeYoung, S. Park, N. R. Dhumal, Y. Shim, Y. Jung, H. J. Kim PHYS 435. Suzuki cross coupling reaction catalyzed by supported gold nanoparticle in ionic liquid: A computational study. H. Abroshan, H. J. Kim PHYS 436. Electronic structure and spectroscopic analysis of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ion pair: A computational and experimental study. S. Vyas, C. Dreyer, J. Slingsby, D. Bicknase, J. M. Porter, C. M. Maupin PHYS 437. Effects of salts on the interfacial tension at the supercritical CO2–brine interface. L. Zhao, L. Tao, J. Wang, J. Sheng PHYS

Section A Moscone Center, North Bldg. Hall D Poster Session N. Levinger, Organizer 6:00 - 8:00 438. Novel fluorescent method of determining ethanol concentration in gasoline based on observation of aggregation-induced emission. N. Barashkov, T. Sakhno, I. Irgibayeva, A. Aldongarov, A. Mantel PHYS 439. Utilization of copper(II) complex as nitric oxide sensor using fluorescence spectroscopy. M. A. Fayissa, V. R. Morris, Y. Gultneh PHYS 440. Removal of fluoride from drinking water on activated composite oxides of Zr-Al. X. Liu, T. Ye, X. Zhou, F. Wang PHYS 441. Selective extraction of the herbicide prometon using magnetic molecularly imprinted nanoparticles. S. Setti PHYS 442. Development of biosensor using system of formulation and anlytical techniques. E. J. Parish, Y. Lo, T. Wei, H. Honda PHYS 443. Colormetric LSPR nanosensor for detecting cancer antigen CA 125. I. Tunc, H. H. Susapto, A. Abdelal, A. Dana, M. O. Guler PHYS

444. Single molecule absorption detected by scanning tunneling microscopy. L. Nienhaus, J. Lyding, M. Gruebele PHYS 445. Nonlinear optical study of mercapto-N-arylbutanamides and S-nitrosothiols derivatives to determine conformational stability. S. I. Alves, D. R. Sonego, A. K. Reis PHYS 446. Ozone and n-butylferrocene: Fascinating photochemistry. L. F. Pinelo, B. S. Ault PHYS 447. Comparison of cluster expansion fitting methods for the study of oxygen on Pt(111). L. Herder, J. Bray, W. Schneider PHYS 448. Computational chemistry and computer-assisted application of calculation for sterols. E. J. Parish, H. Lin, H. Honda, T. Wei, M. Hsiao PHYS 449. Exciton dynamics in metal centered complexes. P. J. Lestrange, X. Li PHYS 450. Ab initio study of 1,3,5-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione and its decomposition products. D. A. Sirianni, N. D. Kraut, N. Kebede, G. J. Hoffman PHYS 451. CO oxidation at transition metal-doped CeO2(111): An approach to avoid surface carbonate accumulation. X. Wu, Y. Tang, X. Gong PHYS 452. Vibrational state lifetimes of heteronuclear alkali dimers. D. A. Fedorov, A. Derevianko, S. A. Varganov PHYS 453. Electronic and nonlinear optical characterization of curcumin inspired β-diketonate photoacoustic contrast agents. J. Rochford, M. Frenette, S. Bellinger-Buckley, Y. Bayou, M. Hatami, S. Laoui, C. Yelleswarapu PHYS 454. Regularizing orbital optimized perturbation theory. D. Stück, M. Head-Gordon PHYS 455. Quantum nature of the hydrogen bond network in the ketosteroid isomerase active site. L. Wang, S. D. Fried, S. G. Boxer, T. E. Markland PHYS 456. Computational study of H2 binding to the active site of [NiFe]-hydrogenase. D. Kaliakin, R. R. Zaari, S. A. Varganov PHYS 457. Molecular beam studies of the combustion reaction of oxygen atoms with propene: Primary products, branching ratios, and role of intersystem crossing. S. Falcinelli, F. Leonori, N. Balucani, V. Nevrly, A. Bergeat, P. Casavecchia PHYS 458. Implications for the aerosols formation in the upper atmosphere of Titan of the dimerization of methanimine through a theoretical investigation. S. Falcinelli, M. Rosi, N. Balucani, P. Casavecchia, D. Skouteris PHYS 459. Coulomb explosion of molecular dications and escape of fragment ions from planetary atmospheres. S. Falcinelli, M. Rosi, P. Candori, F. Vecchiocattivi, J. M. Farrar, F. Pirani, N. Balucani, M. Alagia, R. Richter, S. Stranges PHYS 460. Ab initio study of cyclopropenone formation in interstellar space. S. Ahmadvand, R. R. Zaari, S. A. Varganov PHYS 461. Molecular dynamics study of nucleation kinetics during 2D ice growth. S. Choi, E. Jang, J. Kim PHYS 462. Laboratory measurement of CO2 quenching rates for Martian atmospheric non-LTE models. K. J. Castle, R. Marchese PHYS 463. Development of an experimental setup for the direct observation of gas phase nucleation. B. Schläppi, J. H. Litman, R. Signorell PHYS 464. Sea spray aerosol: Spectroscopic analysis of single particle composition and properties. O. Laskina, D. B. Collins, J. L. Axson, K. A. Prather, V. H. Grassian PHYS 465. Brown carbon formation in secondary organic aerosol from heterogeneous reactive uptake of isoprene epoxydiols. Y. Lin, S. Budisulistiorini, K. Chu, R. A. Siejack, H. Zhang, Z. Zhenfa, A. Gold, J. D. Surratt, K. E. Kautzman PHYS 466. Computed probability distributions for collisional energy and angular momentum transfer between HONO and Ar in the gas phase. J. A. Sonk, R. E. Weston, J. R. Barker PHYS 467. Mechanistic studies of atmospheric processes. W. G. Merrill, F. N. Keutsch, A. S. Case PHYS 468. Temperature dependent branching ratios of HONO2 and HOONO from HOx and NOx cross reactions found using pulsed cavity-ringdown spectroscopy. L. A. Mertens, M. Okumura, S. P. Sander PHYS 469. FTIR analysis of biofuel and atmospheric aerosol interactions. A. R. Smith, G. Muller, G. Meloni PHYS 470. Effects of acid treatment on ice nucleation activity of mineral dust. K. Jansen, V. Alstadt, M. Freedman PHYS 471. Withdrawn. PHYS

472. QM/EFP for atmospheric chemistry: Modeling electronic spectroscopy in and on aerosol particles. P. Gurunathan, L. V. Slipchenko PHYS 473. Atmospheric rate constants for HO + CO (+M) s HOCO r H + CO2 from semiclassical transition state theory and ab initio quantum chemistry. J. R. Barker, T. L. Nguyen, J. F. Stanton, R. E. Weston, Jr. PHYS 474. Mechanisms of exciton diffusion and dissociation in organic photovoltaic materials: Are electrons or holes the most mobile charge carriers? D. B. Lingerfelt, A. Petrone, X. Li PHYS 475. Quantum chemical study of the oxidative decomposition of methyl butanoate. Y. Jiao, T. S. Dibble PHYS 476. Electronic structure calculations of fluorohistidine isomers. C. Kasireddy, J. G. Bann, K. R. Mitchell-Koch PHYS 477. Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations. J. N. Dahanayake, K. R. Mitchell-Koch PHYS 478. Photodissociation dynamics of BrCH2CH2ONO at 193 nm. L. Wang, T. D. Roberts, L. J. Butler PHYS 479. Novel insights into nanoconfined reactions: Thermally induced transformations of dicyanamide salts. B. Yancey, S. Vyazovkin + + PHYS 480. Alkali metal M H2OArn and M D2OArn cluster: Effects of multiple argon tagging in IRPD spectroscopy. C. van der Linde, H. Ke, J. M. Lisy PHYS 481. Towards large-scale fully ab initio calculations using fragment molecular orbital method on petascale computers. M. L. Mayes, Y. Alexeev, G. Fletcher, M. Gordon PHYS 482. Fisher-Turnbull model as applied to the kinetics of solid-solid phase transitions. R. Farasat, S. Vyazovkin PHYS 483. Do cyclotides bind lipid bilayers: All atom molecular dynamics simulations of kalata B1 and POPE/POPC lipids. N. Y. Forlemu, P. Coppock PHYS 484. Configurations and thermodynamic properties of hydrated alkali metal cations, M+(H2O)nAr (M = Li, Na, K, Rb and Cs, n = 3-5), using infrared photodissociation spectroscopy and thermodynamic analysis. H. Ke, C. van der Linde, J. M. Lisy PHYS 485. Studying the folding pathway of truncated and full-length human serum albumin via FCS. M. Vermeuel, R. Chin, M. Giordano, P. Gupta, M. Bunagan PHYS 486. Separating electron correlations by energy scale: A systemically improvable fragment-based approach. Y. Liu, A. D. Dutoi PHYS 487. Combining quantum-classical dynamics techniques with master equation methods: Exploiting complementary time-scales. A. Kelly, T. E. Markland PHYS 488. Theoretical study on absorption, fluorescence, and resonance Raman scattering spectra of silver cluster, Agn and Agn-pyridine complexes (n=1-3). S. Chen, S. Lin, A. Chang PHYS 489. Theoretical study on the absorption and phosphorescence spectra of ruthenium complexes bearing unsymmetric CNC’ pincer ligands. B. Sun, W. Hwang, A. Chang PHYS 490. Theoretical study of allene dissociation and mass spectrum. A. H. Chang, B. Sun PHYS 491. Theoretical study of pathways, reaction mechanism, and product yields for reaction of boron atom and propylene. H. E, R. Kaiser, A. Chang PHYS 492. Photodissociation of propanal at 248 nm. C. Chiou, K. Lin, A. Chang PHYS 493. Ab-initio investigation on the exclusive methyl loss pathway in the gas phase reaction of boron monoxide (BO; X2Σ+) with dimethylacetylene (CH3CCCH3; X1A1g). Y. Su, R. Kaiser, A. Chang PHYS 494. Theoretical study on photodissociation of o-, m-, and p-pyridyl radicals. S. Chen, J. Zhang, A. Chang PHYS 495. Theoretical study on the reaction of boron atoms with vinylacetylene. P. Chen, R. Kaiser, H. chang PHYS 496. Another brick in the wall of PCET reactions: DFT point of view. U. Raucci, M. Savarese, N. Rega PHYS 497. Prediction of cocrystal solubility-pH dependence from key thermodynamic parameter values. G. Kuminek, S. Siedler, H. Rocha, S. Gonçalves Cardoso, S. L. Cuffini, N. Rodríguez-Hornedo PHYS 498. Geometry optimization in polarizable QM/MM models: The induced dipole formulation. S. Caprasecca, S. Jurinovich, L. Viani, C. Curutchet, B. Mennucci PHYS

PHYS 499. Infrared investigations of C60 and C70 nanoparticle interactions with amide functionality. J. L. Kirsch PHYS 500. Electronic absorption and photophysics of diiodo linear polyenes. P. F. McLaughlin, A. F. Lashua, B. S. Hudson 18 1 16 PHYS 501. Dynamics of the O( D) + C O reaction by crossed beam methods and implications for non-mass-dependent oxygen isotope effects in bulk photochemistry experiments. A. D. Estillore, B. Jin, C. Huang, L. Garofalo, M. Smith, Y. T. Lee, J. J. Lin, K. A. Boering PHYS 502. Optimum DFT exchange for accurate calculation of excitation energies and hyperpolarizabilities of charge-transfer chromophores. X. A. Sosa Vazquez, C. M. Isborn, K. Garrett PHYS 503. Oriented, insulated polyacetylene chains in an inclusion complex by photopolymerization. S. A. Dinca, A. F. Lashua, M. B. Sponsler, B. S. Hudson PHYS 504. Excluded volume effects in vibrational Fer resonance energy transfer of liquid water and an experimental method to determine the size of excluded volume. M. Yang PHYS 505. Probing water environment of Trp59 in ribonuclease T1; The insight of structure-water network relationship. W. Chao, J. Shen, J. Lu, J. Wang, H. Yang, K. Wee, L. Lin, Y. Kuo, C. Yang, S. Weng, H. Huang, Y. Chen, P. Chou PHYS 506. Ab-initio simulation of 2D networks on the surface of water. R. Koitz, M. Iannuzzi, J. Hutter PHYS 507. Withdrawn. PHYS 508. Dynamics of hydrogen bonds and reorientation in isomeric butanols. O. O. Mesele, W. H. Thompson PHYS 509. Applying new dispersion-corrected functionals to the ab initio simulation of liquid water. A. Melcher, T. Head-Gordon PHYS 510. On the water exchange rates in ion hydration shells: A molecular dynamics study. H. Annapureddy, L. Dang PHYS 511. Computational studies of base protonation by carbonic acid in an aqueous solution. P. M. Kiefer, S. Daschakraborty, Y. Motero, Y. Miller, D. Pines, E. Pines, J. T. Hynes PHYS 512. Theoretical prediction of pKa value of amino acid using 3D-RISM-SCF. Y. Kasai PHYS 513. Determination of the conformation of specific residues in model α-helix peptide by 13C labeled carbonyls. C. Wang PHYS 514. Monitoring the uniformity of α-helices in lipophilic environments. A. Zare, J. Xiong, J. Cooley, R. Jiji PHYS 515. Electron transfer in de novo designed, beta-hairpin peptides. C. V. Pagba, J. Yohannan, T. McCaslin, M. McDaniel, B. A. Barry PHYS 516. Core excitation and following specific dissociations of pyrimidine and purine. C. Liu, Y. Lin PHYS 517. New insight into unusual splitting of the B800 absorption band in the LH2 antenna of the purple sulfur bacterium Allochromatium vinosum. A. Kell, B. Douglas, J. Chen, K. Hacking, R. J. Cogdell, R. Jankowiak PHYS 518. On the charge-transfer character of the low-energy Chl a Qy absorption band in aggregated LHCII pigment–protein complexes: Effect of aggregation on photovoltaic properties of sensitized TiO2 solar cells. Y. Yang, A. Kell, C. Lin, M. Reus, A. R. Holzwarth, J. Li, R. Jankowiak PHYS 519. Conformational dynamics of E. coli YqhD oxidoreductase in the presence of substrates. R. Verma, K. R. Mitchell-Koch PHYS 520. Homology model of MDR1 (P-glycoprotein). R. Arenas, Y. Ba PHYS 521. Quorum sensing molecules for unicellular organisms: Spectroscopic and computational study of conformational behavior. D. J. Tollefson, J. D. Thoemke PHYS 522. Extended Hckel approach for modeling electronic excitations in peridinin-chlorophyll protein complex. K. Flynn, E. Braunstein, P. Donahue, D. Kosenkov PHYS 523. Theoretical studies on excitation energy fluctuations of pigments in a light-harvesting complex. M. Higashi, S. Saito PHYS 524. Differential effects of temperature and pressure on the folding landscape of Fip35. A. J. Wirth, Y. Liu, M. B. Prigozhin, K. Schulten, M. Gruebele PHYS 525. Withdrawn. PHYS 526. Studies of the spliceosomal U1A-SL2 RNA complex in aqueous, crowded, and intracellular environments. I. Guzman Sanchez, Z. Ghaemi, Z. Luthey-Schulten, A. M. Baranger, M. Gruebele PHYS 527. Withdrawn. PHYS

528. Computational methods for deuterium isotope NMR chemical shift effects for peptides. B. S. Hudson, E. Kleist, O. S. Melton PHYS 529. Hydrogen bonding effects on deuterium isotope chemical shifts for small rigid cyclic peptides. E. M. Kleist, O. S. Melton, B. S. Hudson PHYS 530. DNA strand breaks and cross links induced by transient anions formed by incident electrons with energies in the range 2-20 eV. Y. Chen, Y. Zheng, A. D. Bass, L. Sanche PHYS 531. Electron stimulated desorption study of the electron-induced degradation of condensed Fe(CO)5 films in the 4-22 eV energy range. S. Massey, A. D. Bass, L. Sanche PHYS 532. Withdrawn. PHYS 533. Irradiation of acetylene diluted in solid nitrogen with VUV light and energetic electrons. Y. Wu PHYS 534. Recent development in energy specific linear response TDDFT: Applications in near-edge X-ray absorption fine structure. P. D. Nguyen, X. Li PHYS 535. Energy dependent oscillations in the angular distribution of O(1D) + Xe inelastic scattering. L. A. Garofalo, M. C. Smith, K. A. Boering, J. J. Lin PHYS 536. Experimental evidence for fluctuation-driven activations in the ferroin-catalyzed Belousov-Zhabotinsky reaction. H. M. Hastings, S. G. Sobel, R. J. Field, E. Kast PHYS 537. Low temperature oxidation of furfural using synchrotron photoionization mass spectroscopy. R. Yao, G. Laguisma, D. Osborn, C. Taatjes, G. Meloni PHYS 538. Room temperature OH-initiated oxidation of furfural. G. L. Laguisma, R. Yao, D. L. Osborn, C. A. Taatjes, G. Meloni PHYS 539. Adding the temperature dimension to size-selected ion vibrational predissociation spectroscopy: Observation of ”melting” in the primary solvation shell of microhydrated iodide clusters. O. Gorlova, C. Wolke, M. Johnson PHYS 540. Thermochemical properties of rare earth species. R. Weber, G. Schoendorff, A. K. Wilson PHYS 541. Exchange interactions in colloidal magnetically doped semiconductor nanocrystals. H. D. Nelson, L. R. Bradshaw, D. R. Gamelin PHYS 542. Molecular dynamics simulations of the ligand exchange reaction for the aqueous beryllium(II) ion. N. D. Winter, N. W. Winter PHYS 543. Substituent effects of the properties of short oligothiophenes: A combined physical and theoretical approach. C. M. Legaspi, R. C. Jemison, K. A. Penrod, L. A. Peteanu, D. J. Yaron, R. D. McCullough PHYS 544. Benchmarking computational methods for calculated metal oxide vertical detachment energies for metal oxide clusters. E. Chung, L. M. Thompson, H. P. Hratchian PHYS 545. Withdrawn. PHYS 546. Dynamics of dihydrogen bonding: Spectral diffusion of borohydride in water. C. H. Giammanco, P. L. Kramer, M. D. Fayer PHYS 547. Ultrafast molecular dynamics at functionalized interfaces probed by nonlinear infrared spectroscopy. J. Nishida, C. Yan, A. Tamimi, M. D. Fayer PHYS 548. Pseudonematic domain effects on the dynamics and spectral diffusion of a nematogen in the isotropic phase: An optical Kerr effect and 2D IR vibrational echo study. H. E. Bailey, K. P. Sokolowsky, M. D. Fayer PHYS 549. Solvent dependent dynamics of group VIII metal carbonyl clusters observed by time-resolved infrared spectroscopy. B. W. Caplins, J. P. Lomont, C. B. Harris PHYS 550. Probing the ultrafast dynamics of pure and binary functionalized monolayers with heterodyne-detected 2D IR vibrational echo spectroscopy. C. Yan, J. Nishida, R. Yuan, M. D. Fayer PHYS 551. Utilizing a trio of nitrile amino acid derivatives as infrared probes for 2D IR. A. R. Cunningham, M. J. Tucker PHYS 552. Engineering stilbene and azobenzene-based metal organic frameworks for tailored light emission. M. R. Johnson, A. Vakil, C. Bauer PHYS 553. Efficient first principles molecular dynamics of benzene using orbital optimization. N. Ileri, L. E. Fried PHYS 554. Low temperature dynamics and kinetics of the bimolecular reactions between CH (X2∏) and CH4, C2H6, C2H4, C2H2: An ab initio study. J. L. Ribeiro, A. M. Mebel PHYS 555. Superparamagnetic iron oxide nanoparticles inclusion in polymeric micelles for targeted drug delivery. M. A. Flores, Y. Ba PHYS

556. Computationally estimating side chain ensemble of enzymes to understand catalysis. A. Bhowmick, T. Head-Gordon PHYS 557. Withdrawn. PHYS 558. Investigation into the opening mechanism for DNA polymerase using molecular dynamics simulations. B. R. Miller, C. A. Parish, E. Y. Wu PHYS 559. Detailed quantum studies on the m-benzyne diradical and the [3+2] cycloaddition reaction mechanism. B. Zhang PHYS 560. Quantum Monte Carlo calculations of the relative energy of C20 isomers. M. L. Kessler, M. J. Deible, K. D. Jordan PHYS 561. Vibrational energies and wavefunctions on a 3D tonal, coupled cluster isomerization potential energy surface of cyclooctatetraenyl radical. G. Soriano, P. Zajac, A. L. Cooksy PHYS 562. Born-Oppenheinmer molecular dynamics simulation of the chloride solvation in supercooled water droplet using the binary interaction model. S. Y. Willow, S. Hirata PHYS 563. Firefly color tuning mechanism: A TD-DFT/MM characterization. L. Pinto da Silva, J. C. Esteves da Silva PHYS 564. Nonadiabatic dynamics description of the spin-forbidden 3B1 to 1A1 transition in SiH2. R. R. Zaari, S. A. Varganov PHYS 565. Definition of a computational protocol for the characterization of chromophores in the design of solar cells. J. Bloino, A. Baiardi, C. Latouche PHYS 566. Effects of the physical environment on polycyclic aromatic hydrocarbon photolysis kinetics in solution. J. N. Grossman, A. P. Stern, M. L. Kirich, T. F. Kahan PHYS 567. Theoretical investigation of photoexcited iodide-nucleobase binary complexes. C. C. Mak, G. H. Peslherbe PHYS 568. Anharmonic and environmental effects in the simulation of vibrationally resolved electronic spectra: Implementation and prototypical calculations. G. Scalmani, M. J. Frisch, D. Williams-Young, X. Li, J. Bloino, V. Barone PHYS 569. Simple approach to accurately determine the entropy of low frequency internal rotations. C. N. Ratnaweera, S. Gwaltney PHYS 570. New methods for strong correlation and the challenging case of the Cr dimer. G. Li Manni, D. Ma, K. Vogiatzis, F. Aquilante, L. Gagliardi, J. Olsen PHYS 571. Simulating transient absorption spectra using extremely broad X-ray pulses. A. D. Dutoi, S. R. Leone PHYS 572. Understanding non-adiabatic effects in molecules and materials with scalable ab-initio methods and KDC-like Hamiltonians. B. Nebgen, L. Slipchenko PHYS 573. Efficient extrapolation to the (T)/CBS limit. E. C. Barnes, D. Ranasinghe PHYS 574. Evolution of metalloenzymes through multi-scale dynamics modeling. C. E. Valdez, A. N. Alexandrova PHYS 575. “First principles” water potential with chemical accuracy for linear and nonlinear vibrational spectroscopies in the condensed phase. G. R. Medders, F. Paesani PHYS 576. Studying ozonolysis reactions of 2-butenes using cavity ring-down spectroscopy. L. Wang, Y. Liu, M. Campos-Pineda, C. Priest, J. Zhang PHYS 577. Capturing photoinduced charge transfer states of polymer:PCBM mixtures in solution. P. Roy, A. Jha, J. Dasgupta PHYS 578. Dynamics through a conical intersection: An all-atomistic on-the-fly investigation of electronic energy transfer in 4-(2-napthylmethyl) benzaldehyde. B. R. Landry, J. E. Subotnik PHYS 579. Towards an improved polarized valence state atoms-in-molecules on covalent bonds. W. Kretz, L. von Szentpály, K. J. Donald PHYS 580. Multireference, highly-correlated quantum characterization of 2,5-didehydrofuran. L. Mawby PHYS 581. Exact ligand cone and solid angles. A. H. Kazez, J. A. Bilbrey, J. Locklin, W. D. Allen PHYS 582. Infrared molecular vibrations as parameters for free energy correlations. A. Milo, M. S. Sigman PHYS 583. Emission spectroscopy of luminescent crystals containing rare earth elements. Y. Xiao, T. Chen, K. Lii, B. Chang PHYS 584. Three single-crystal structures of fully dehydrated largely Co2+-exchanged zeolites X and Y (FAU, Si/Al = 1.40, 1.56, and 1.70). S. Seo, H. Kim, D. Moon, H. Lee, N. Heo, W. Lim, K. Seff PHYS

585. Crystallographic study of Mg2+-exchanged zeolite Y (FAU, Si/Al = 1.56) from aqueous solution at 333 K, |Mg35.5Na4(H2O)3|[Si117Al75O384]-FAU. H. Kim, S. Seo, D. Moon, H. Lee, W. Lim PHYS 586. Quantum control of nanopraticle at catalysis surface. Q. Wang PHYS 587. Formation of clusters in solutions of salts in polar dielectric liquids and the electrical-induced separation of solvated ions. I. V. Shamanin PHYS 588. Using a new model to understand the interaction between Cl species and Ceria: The effect of substituted Cl on the electronic structure of Ceria. L. Yin, X. Gong PHYS 589. Synthesis of highly fluorescent gold nanoclusters for the evaluation of Hg2+ and Cu2+ in natural water. D. Li, B. Li, S. I. Yang PHYS 590. Visible light absorption by nitrogen-doped titanium dioxide films with {001} facets for photocatalysis. M. Moarrefzadeh, A. S. Ichimura PHYS 591. New approaches of chemical application of electro chemical materials for conducting materials. Y. Lo, H. Lin, H. Honda, T. Wei PHYS 592. Atomistic prediction of sorption free energies of cationic aromatic amines to montmorillonite: A linear interaction energy method. M. A. Samaraweera, W. Jolin, D. Vasudevan, J. Gascon PHYS 593. Group I doping improves power conversion efficiency of Cu2ZnSn(S,Se)4 absorber material. S. M. Vorpahl, H. Xin, H. Hillhouse, D. S. Ginger PHYS 594. Theoretical investigation and magnetism study for two novel polar intermetallic compounds: MxCa9-xIn8Ge8 (M = Eu, Sr; x = 3.13(2), 3.23(3)). H. Woo, G. Nam, E. Jang, J. Kim, Y. Lee, K. Ahn, T. You PHYS 595. Trapping of free electrons at the NaCl/Ag(100) interface. D. Suich, B. Caplins, A. Shearer, C. Harris PHYS 596. Phase transformation, surface states, and electronic structures of pyrite thin films under in situ heating and oxygen gas exposure. Y. Liu, N. Berry, Y. Zhang, C. Chen, H. Bluhm, Z. Liu, M. Law, J. C. Hemminger PHYS 597. Effect of external electric field on methane activation over Fe-embedded graphene: DFT study. S. Ketrat, T. Maihom, J. Limtrakul PHYS 598. Effect of a zeolitic cavity on the catalytic activity of ethyl acetate decomposition. W. Sangthong, T. Maihom, B. Boekfa, J. Limtrakul PHYS 599. Molecular species and materials for water oxidation: Examples using iridium and cobalt. S. W. Sheehan, J. M. Thomsen, A. J. Bloomfield, S. L. Collom, U. Hintermair, P. T. Anastas, G. W. Brudvig, R. H. Crabtree, C. A. Schmuttenmaer PHYS 600. SERS detection on a stable silver nanoparticle imbedded polymer film. H. Madupalli, M. M. Tecklenburg, B. M. Russell PHYS 601. CdSe quantum dot-squaraine light harvesting assemblies: Size dependent energy transfer mechanisms. J. B. Hoffman, H. Choi, P. V. Kamat PHYS 602. Electric field effects on the selectivity and dynamics of surface-bound heterogeneous catalysts. W. C. Pfalzgraff, A. Kelly, T. E. Markland PHYS 603. Novel metal-organic framework linkers for light harvesting applications. M. E. Foster, M. Allendorf, J. Azoulay PHYS 604. Hydrogen doping TiO2 films for visible light absorption. M. Martinez, A. Ichimura PHYS 605. Doping supports to enhance catalytic activity: MoS2 on phosphorus-doped γ-alumina. J. N. Harrell, A. Genova, M. Pavanello PHYS 606. Infrared and ultrasound induced hot spots in energetic materials: A microscopic thermal imaging study. M. Chen, S. You, K. S. Suslick, D. D. Dlott PHYS 607. New potassium rare-earth pnictogen chalcogenides with potential thermoelectric properties. L. Palacios, L. Kennedy, M. Kita, W. McDermott, E. Ndichie, R. Roesch, B. Chan PHYS 608. Computational hints in Fe-based catalysts. A. Poater, L. Cavallo, E. Pump, S. V. Vummaleti PHYS 609. DNA scaffolded NIR emissive silver nanoclusters. C. Sen Mukherjee, F. White, K. Harris, B. Sengupta PHYS 610. Metal oxide clusters: The need for spin pure states. L. M. Thompson, H. P. Hratchian PHYS

PHYS 611. Accurate prediction of electronic and structural properties of aqueous chloride and hydroxide ion from modern density functional theory. A. Bankura, M. L. Klein PHYS 612. Coarse-grained lipid monolayer simulations for modeling aerosol surfaces. A. J. Clark, F. Paesani PHYS 613. Computing accurate ion-ion potentials of mean force by fast interpolation. M. Lukšic˘, C. J. Fennell, K. A. Dill PHYS 614. Withdrawn. PHYS

Chemistry of Atmospheric Nitrogen-Containing Compounds Sponsored by ENVR, Cosponsored by PHYS

THURSDAY MORNING Section A Moscone Center, West Bldg. 2000 The Future of Computational Chemistry Cosponsored by COMP T. Crawford, T. Windus, Organizers E. Valeev, Presiding 8:30 PHYS 615. First principles simulation of mineral/fluid interactions: Methods development, application to metal oxide interfaces, and analysis of observations. J. Weare, Y. Chen, E. Bylaska, J. Weare, J. Fulton 9:00 PHYS 616. Evolution and revolution in massively parallel coupled cluster codes. J. Hammond 9:30 PHYS 617. Ab initio excited state Green’s function methods and their scaling on massively parallel architectures. S. Ismail-Beigi 10:00 PHYS 618. Coarse graining electrons: Many-body potentials with chemical accuracy for condensed phase simulations. F. Paesani 10:20 Intermission. 10:40 PHYS 619. Multi-reference coupled cluster methods: Review of novel algorithms for petascale architectures. K. Kowalski 11:10 PHYS 620. Improving the time scales of ab initio molecular dynamics simulations for actinide and geochemical systems: Free energy, and parallel in time algorithms. E. J. Bylaska, Y. Chen, J. H. Weare, J. Q. Weare 11:40 PHYS 621. Quantum reaction dynamics of nanoscale materials. J. Jakowski, S. Garashchuk, L. Wang, B. G. Sumpter

Section B Moscone Center, West Bldg. 2002 Physical Chemistry of Ionic Liquids Transport Phenomena and Dielectric Behavior Cosponsored by ENFL and INOR J. Wishart, E. Castner, E. Maginn, C. Margulis, Organizers R. Baltus, Presiding 8:00 PHYS 622. Computational study of diffusive behavior of choline-based ILs. F. Yan 8:20 PHYS 623. Ion pairing in protic ionic liquids: The effects of solvent polarity, solvent concentration, and temperature. R. Ludwig, P. Stange, K. Fumino, K. Wittler, W. Polet, V. Fossog, R. Hempelmann 8:55 PHYS 624. Charge transport in ionic liquids. M. Watanabe 9:30 PHYS 625. Dielectric loss and IR spectroscopy of ionic liquids: A computational study. H. Kim, Y. Shim, H. Kim, N. Dhumal 10:05 Intermission. 10:25 PHYS 626. Developing low viscous ionic liquids: Viscosity dependence upon the mass of the ions. N. Ignatiev, M. Schulte, P. Barthen, W. Frank, E. Bernhardt, H. Willner 10:45 PHYS 627. Insights into the electrochemical stability of ionic liquids from first principles calculations and molecular dynamics simulations. S. Ong, Y. Wu, O. Andreussi, N. Marzari, G. Ceder 11:20 PHYS 628. Molecular dynamics studies of dynamic properties in ionic liquids. Y. Zhang, E. Maginn 11:40 PHYS 629. Investigation of structure and transport in Li-doped ionic liquid electrolytes: [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4]. J. Haskins, W. R. Bennett, D. M. HernandezLugo, J. Wu, O. Borodin, J. D. Monk, C. W. Bauschlicher, J. Lawson

‡

Cooperative Cosponsorship

TECHNICAL PROGRAM Section C Moscone Center, West Bldg. 2008 Renewable Energy Generation at the Interface Between Theory and Experiment Bulk Heterojunction Solar Cells and New Discoveries in Solar Energy Cosponsored by ENFL and INOR A. Morris, Organizer J. Muckerman, Organizer, Presiding 8:45 Introductory Remarks. 9:00 PHYS 630. General strategy for self-assembly of highly oriented nanocrystalline semiconducting polymers with high mobility. A. Heeger 9:30 PHYS 631. Charge transport in ∏-conjugated materials: A theoretical description. J. Bredas 10:00 PHYS 632. Optical properties of conjugated materials and their aggregates: Towards imaging of films and devices. L. A. Peteanu, S. Jeon, J. Hong, J. Kim, D. Devi, J. Wildeman, M. Sfeir, J. H. Werner, A. P. Shreve 10:20 PHYS 633. Understanding and controlling charge recombination in organic solar cells. C. W. Schlenker, A. K. Jen, X. Li, D. S. Ginger 10:40 Intermission. 11:00 PHYS 634. Electron and hole photomobilities at a semiconductor surface with adsorbed metal clusters: Atomic modeling relevant to experimental measurements. D. A. Micha, R. H. Hembree, T. Vazhappilly 11:20 PHYS 635. Hole transfer limitations in thin film solid state solar cells. P. V. Kamat, J. Christians, J. Manser 11:40 PHYS 636. Structural and electronic properties featuring ambipolar transport in methylammonium lead iodide perovskite: A DFT analysis. G. Giorgi, J. Fujisawa, H. Segawa, K. Yamashita

Section D Moscone Center, West Bldg. 2006 Computational Spectroscopy Condensed Phase Cosponsored by COMP C. Jarrold, J. Stanton, Organizers S. S. Xantheas, Presiding 8:00 PHYS 637. Surface-enhanced Raman scattering: The importance of the molecule. K. Willets 8:40 PHYS 638. Using electronic structure, quantum mechanics, classical mechanics, and statistical mechanics to calculate vibrational spectroscopy of water. J. L. Skinner 9:20 PHYS 639. Computing electronic excitations in the condensed phase. C. Isborn 9:40 Intermission. 10:00 PHYS 640. Spectroscopy of adsorbates on semiconductor surfaces: From small clusters to infinite lattices. K. Raghavachari 10:40 PHYS 641. Photoexcitations in semiconductors and insulators from first principles. M. Govoni, G. Galli 11:20 PHYS 642. Understanding the structure-activity relationships of silica supported metal catalysts from theory and spectroscopy. U. Das

Section E Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers B. Kohler, Presiding 8:00 PHYS 643. Tautomerism in porphycenes. J. Waluk 8:35 PHYS 644. Ultrafast IR spectroscopy of photoacid-base complexes: The hydrogen stretching mode as local probe of the hydrogen bond. B. T. Psciuk, M. Prémont-Schwarz, B. Koeppe, S. Keinan, D. Xiao, V. S. Batista, E. Nibbering 9:05 PHYS 645. Kinetics of excited-state OHrelease from model photobases. K. D. Glusac, Y. Xie 9:40 Intermission.

9:55 PHYS 646. Ultrafast photoionization-induced proton transfer in phenol-ammonia complex. J. Ho, Y. Chen, C. Shen, P. Cheng 10:30 PHYS 647. Detection of ultrafast H atom transfer in the electronic deactivation of the G–C Watson–Crick base pair by femtosecond transient absorption spectroscopy. K. Röttger, F. Temps 10:55 PHYS 648. Photo-induced redox processes in fluorescent proteins from the GFP family. A. Krylov 11:25 PHYS 649. Firefly bioluminescence: A spectroscopic perspective. P. Naumov, K. M. Solntsev, S. Laptenok, M. Rebarz, O. V. Maltsev, L. Hintermann

Chemistry of Atmospheric NitrogenContaining Compounds Sponsored by ENVR, Cosponsored by PHYS Control, Characterization, and Impact of Nanocrystal Surface Chemistry Sponsored by COLL, Cosponsored by PHYS Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS Modeling and Simulations of Electrochemical Interfaces and Materials for Energy Storage Non-Faradic Energy Storage, Interfacial Structure Sponsored by COMP, Cosponsored by PHYS Molecular Mechanics What is @acsCOMP known for? #methodsMadness Sponsored by COMP, Cosponsored by PHYS Quantum Chemical Calculation of Molecular Properties: Symposium in Honor of Professor Nicholas C. Handy Sponsored by COMP, Cosponsored by PHYS

2:25 PHYS 660. Influence of alkyl chain length on the dynamics and structure of alkylmethylimidazolium room temperature ionic liquids. M. D. Fayer 3:00 PHYS 661. Dynamic heterogeneity in ionic liquids near the glass transition: Fluorescence recovery after photobleaching measurements of probe rotational and translational diffusion in ionic liquids. E. L. Quitevis, F. Bardak, R. Udugama Arachchilage, K. D. Mendoza, M. E. Heberle, A. R. Toops, G. Tamas 3:35 Intermission. 3:50 PHYS 662. Comparison between dications and monocations: Physical properties and ultrafast dynamics of ionic liquids. H. Shirota 4:25 PHYS 663. Excitation wavelength dependence of the excited state intramolecular proton transfer reaction in ionic liquids. Y. Kimura, K. Suda, H. Sato, Y. Yasaka, M. Shibuya, M. Terazima 5:00 PHYS 664. Molecular Debye-Huckel theory approach to solvation dynamics in ionic fluids. X. Song 5:20 PHYS 665. Combined MD/quantum chemistry approach to vibrational spectra of room-temperature ionic liquids. N. R. Dhumal, H. Kim, H. J. Kim 5:40 Concluding Remarks.

Section C Moscone Center, West Bldg. 2004 Photoinduced Proton Transfer in Chemistry and Biology Cosponsored by COMP Financially supported by Exceed Material-Tech Corporation, Ltd P. Chou, K. Solntsev, Organizers K. Glusac, Presiding

THURSDAY AFTERNOON Section A Moscone Center, West Bldg. 2000 The Future of Computational Chemistry Cosponsored by COMP T. Windus, Organizer T. Crawford, Organizer, Presiding 1:30 PHYS 650. Insights into the electronic structure of molecules from generalized valence bond theory. T. H. Dunning 2:00 PHYS 651. Utilizing dataflow-based execution for coupled cluster methods. H. McCraw 2:30 PHYS 652. Parallelization of tensor software for high-level ab initio calculations on future computing platforms. I. Kaliman, A. I. Krylov 2:50 PHYS 653. Petascale optimization of the coupled cluster method in NWChem on NCSA Blue Waters. V. M. Anisimov, G. H. Bauer, K. Chadalavada, R. M. Olson, J. W. Glenski, W. T. Kramer, E. Apra, K. Kowalski 3:10 Intermission. 3:30 PHYS 654. Simulating properties of heavy element complexes on parallel computers. T. Shiozaki, J. E. Bates, R. D. Reynolds 4:00 PHYS 655. Optimizing handwritten tensor contraction code: Our experience. A. Panyala, P. Bhattacharya, G. Baumgartner, J. Ramanujam 4:30 PHYS 656. Non-adiabatic dynamics in explicit solvents with subsystem density functional theory. A. Krishtal, D. Ceresoli, M. Pavanello 4:50 PHYS 657. Intrinsic quasi-atomic orbital localization methods. A. C. West, M. W. Schmidt, M. S. Gordon, K. Ruedenberg

Section B Moscone Center, West Bldg. 2002 Physical Chemistry of Ionic Liquids Dynamics in Ionic Liquids Cosponsored by ENFL and INOR J. Wishart, E. Maginn, E. Castner, C. Margulis, Organizers R. Ludwig, Presiding 1:30 PHYS 658. Ultrafast vibrational spectroscopy (2D-IR) of ionic liquids. S. Garrett-Roe, Z. Ren, T. Brinzer 1:50 PHYS 659. Withdrawn.

1:30 PHYS 666. Photoinduced fragmentation of protonated peptides: Following the bouncing proton. N. L. Burke, J. C. Dean, S. A. McLuckey, T. S. Zwier 2:05 PHYS 667. Intermolecular charge transfer: A motif for excited-state proton transfer (ESPT). L. M. Tolbert 2:30 PHYS 668. Excited state proton transfer and two color fluorescence of therapeutically potent plant flavonols: Applications toward understanding their interactions with representative bio-relevant targets and nano-vehicles for drug delivery. P. K. Sengupta 3:05 PHYS 669. Oxyluciferin strong photoacidity in firefly bioluminescence. L. Pinto da Silva, J. C. Esteves da Silva 3:30 Intermission. 3:45 PHYS 670. Role of photoacid location on proton transfer in confined environments. N. E. Levinger, R. L. Cole, M. Sedgwick, C. D. Rithner, D. C. Crans 4:20 PHYS 671. Mid-IR absorption spectroscopy of hydrogen-bonded complexes in ground and excited electronic states of photoacids. D. Pines, P. M. Kiefer, J. T. Hynes, E. Pines 4:55 PHYS 672. Proton transfer studies of cyano-substituted hydroquinones. M. Zahid, S. Asima, A. Mansha, G. Grampp 5:20 PHYS 673. Elucidation of the dynamic role of alcohol molecular clusters in non-aqueous acid-base reactions. O. Kwon

Control, Characterization, and Impact of Nanocrystal Surface Chemistry Sponsored by COLL, Cosponsored by PHYS Engineered Nanomaterials Interacting with Natural and Engineered Interfaces Sponsored by COLL, Cosponsored by PHYS

edQuantum Chemistry Last #methodMadness of #ACSsanfran. See you at #ACSdenver! Sponsored by COMP, Cosponsored by PHYS