| PHYS | Monday, August 23, 2004 | ||
8:00 PM-10:00 PM Pennsylvania Convention Center -- Hall D, Sci-Mix | |||
Sci-Mix | |||
| Organizer: | David J. Nesbitt | ||
| 132 | A theoretical investigation of the reaction kinetics of acetylene with OH radicals Juan P. Senosiain, James A. Miller, Stephen J. Klippenstein | ||
| 133 | Ab initio modeling of neutral and cationic Hg-arene complexes Janice A. Steckel | ||
| 134 | Characterization of aqueous solutions of amphiphilic triblock copolymers: Micellar and hydrogel phases Karen E. Steege, Christian D. Grant, Tatiana A. Fadeeva, Michelle R. DeRitter, Edward W. Castner Jr. | ||
| 135 | Coarse-grain molecular dynamics simulations of hydraphile cation translocation across a lipid bilayer Goundla Srinivas, Carlos F. Lopez, Michael L. Klein | ||
| 136 | Coarse-grain molecular dynamics study of nanotube insertion in lipid bilayers Bernd Ensing, Steve O. Nielsen, Preston B. Moore, Michael L. Klein | ||
| 137 | Collisions of alcohols and D2O with molten NaOH/KOH David J Castro, Gilbert M. Nathanson | ||
| 138 | Combining spectroscopic and computational studies to understand water structure at liquid/liquid interfaces Dave S. Walker, Cathryn L. McFearin, Geraldine L. Richmond | ||
| 139 | Dissociation dynamics of vibrationally excited trans-perp HOONO Ian M. Konen, Ilana B. Pollack, Eunice X. J. Li, Marsha I. Lester | ||
| 140 | Dynamics of CO2 + O(1D) and implications for isotope exchange between O3 and CO2 Annalise L. Van Wyngarden, Mark J. Perri, Alexander M Mebel, Jim J. Lin, Yuan T. Lee, Kristie A. Boering | ||
| 141 | Effects of surface charge and ionic strength on polarity at liquid surfaces Carmen L. Beildeck, William H. Steel, Robert A. Walker | ||
| 142 | Formyl radical (HCO): Elementary reactions and the role in hydrocarbon combustion Lev N. Krasnoperov, Evgeni N. Chesnokov, Harald Stark, A. R. Ravishankara | ||
| 143 | Ground state of small protonated water clusters Massimo Mella, David C. Clary, Michael L. Klein, Jer Lai Kuo, Michael Taylor | ||
| 144 | H-atom elimination of n-propyl and iso-propyl radicals: A photodissociation study Weidong Zhou, Yan Yuan, Jingsong Zhang | ||
| 145 | Halide salts at the liquid water-air interface probed by second harmonic generation (SHG) Poul B. Petersen, Justin C. Johnson, Kelly P. Knutsen, Richard J. Saykally | ||
| 146 | Heats of formation of acetyl and propanoyl radicals and ions with threshold photoelectron photoion coincidence Hideya Koizumi, Elizabeth A. Fogleman, James P Kercher, Balint Sztaray, Tomas Baer | ||
| 147 | Ion-molecule reactions within mass selected clusters James Garvey | ||
| 148 | Kinetic and mechanistic studies of aqueous phase reactions of Cl atoms and Cl2- radicals with organic sulfur compounds of atmospheric interest Lei Zhu, J. Michael Nicovich, Paul H. Wine | ||
| 149 | Photodissociation of CH3OCl and HNO3 at 248 nm Maria J. Krisch, Laura R. McCunn, Matthew Reid, Kana Takematsu, Laurie J. Butler, Frances Blase, Jinian Shu | ||
| 150 | Pressure-dependent automated mechanism generation for high-conversion ethane pyrolysis David Matheu, Anthony M. Dean, Jeffrey M. Grenda | ||
| 151 | Simulations of solubilities in supercritical fluids Zemin Su, Mark Maroncelli | ||
| 152 | Structure and dynamics of protein-water interfaces Wolfgang Doster, R. Gebhard, A. Soper | ||
| 153 | Temperature-dependent feature sensitivity analysis for combustion modeling Zhenwei Zhao, Juan Li, Andrei Kazakov, Frederick L. Dryer | ||
| 154 | Theoretical studies of the O2 + methane, ethane and propane reactions Diego Troya, George C. Schatz | ||
| 155 | Use of near-IR spectroscopy in HNO3 and H2SO4 in evaluating photodissociation pathways relevant to atmospheric chemistry Daniel K. Havey, Karl J. Feierabend, Paul E Hintze, Veronica Vaida | ||
| 156 | USEXAS studies of NiOETPP in solid and solvated forms Ting Guo, Fang Shan | ||
| 157 | UV dissociation of ethyl ethynyl ether and the production of the ketenyl radical (HCCO): A study by Time-Resolved FTIR Emission Spectroscopy William McNavage, Michael Wilhelm, Raymond Groller, Hai Lung Dai | ||
| 158 | Vacuum-UV dissociative photoionization dynamics of perfluorocarbons by ion imaging with synchrotron radiation Ramsey Smith | ||
| 159 | Vibration-rotation distribution of the nascent NO resulting from the N(2D)+O2-->NO+O reaction James W. Duff, Hoang Dothe, Ramesh D. Sharma | ||
| 160 | Vibrational spectroscopy of the OCCN radical through Time Resolved FTIR Emission Spectroscopy and 2-D Cross Spectra Correlation Analysis William McNavage, Hai Lung Dai, William P. Dailey | ||
| 161 | Probing gene expression in living Sacchromyce cerevisiae cells Jialu Yin, Ji Yu, Jie Xiao, X. Sunney Xie | ||
| 317 | Application of the nuclear-electronic orbital (NEO) method to hydrogen transfer reactions: Importance of electron-proton correlation Michael Pak, Chet Swalina, Sharon Hammes-Schiffer | ||
| 324 | Accurately solving the electronic Schrödinger equation of small atoms and molecules using the explicitly correlated (r12-) multi-reference averaged coupled-pair functional (MR-ACPF) Robert J. Gdanitz, Wim Cardoen | ||
| 331 | A theoretical study of the benzene excimer using time-dependent density functional theory (TDDFT) Jay C. Amicangelo | ||
| 349 | Data-driven approximations in electronic structure theory Benjamin G Janesko, David Yaron | ||
| 350 | Condensed phase relaxation dynamics: Non-adiabatic mixed quantum/classical molecular dynamics simulations of photo-excited sodide (Na¯) C. Jay Smallwood, Michael J. Bedard-Hearn, Ross E. Larsen, Benjamin J. Schwartz | ||
| 355 | Domain wall motion study of ferroelectric crystals using the bond-valence model Young Han Shin, Valentino R. Cooper, Ilya Grinberg, Andrew M. Rappe | ||
| 376 | Extensions of the molecular dynamics with quantum transitions approach for proton transfer in solution Soo Young Kim, Sharon Hammes-Schiffer | ||
| 385 | Implementation and performance of the modified Becke-Roussel exchange-correlation functional Artur F. Izmaylov, Sergey N. Maximoff, Gustavo E Scuseria | ||
| 394 | MAME: Minimal Atomic Multipole Expansion of molecular fields Eugene V. Tsiper, Kieron Burke | ||
| 398 | Molecular properties from the auxiliary density: Selected applications of deMon 200X Alberto Vela | ||
| 400 | Nearly degenerate excitations in density functional theory Fan Zhang, Neepa T. Maitra, Robert J. Cave, Kieron Burke | ||
| 403 | Supercritical behavior and pattern formationi n a weakly heterogeneous chemical model: The fluctuation-driven Oregonator model for the Belousov-Zhabotinsky reaction Harold M Hastings, Richard J. Field, Sabrina G Sobel | ||
| 404 | On memory in time-dependent density functional theory Neepa T. Maitra | ||
| 409 | Photoabsorption vs. photoionization in the local density approximation Adam Wasserman, Neepa T. Maitra, Kieron Burke | ||
| 413 | Quantum mechanical/molecular mechanical (QM/MM) study of the mechanism of dihydroorotate dehydrogenase Yolanda A. Small, Sharon Hammes-Schiffer | ||
| 416 | Scalable implementation of analytic gradients for second order Z-averaged perturbation theory using the distributed data interface Christine M. Aikens, Graham D. Fletcher, Michael W. Schmidt, Mark S. Gordon | ||
| 418 | Paper Withdrawn | ||
| 419 | Towards a quantitative description of a functional group interaction using first principles Steven G. Arturo, Dana E. Knox | ||
| 425 | Studying biological molecules with quantum Monte Carlo: Improved scaling Alan Aspuru-Guzik, Romelia Salomon-Ferrer, William A. Lester Jr. | ||
| 433 | Single molecule imaging of raft associated GPI-anchored receptors using quantum dots Fabien Pinaud, Xavier Michalet, Emmanuel Margeat, Hsiao Ping Moore, Shimon Weiss | ||
| 462 | Functionalized semiconductor nanocrystals as selective labels for pathogenic bacteria Megan A. Hahn, Todd D. Krauss | ||
| 467 | Single molecule sensors of local environment Katherine A. Willets, Patrik R. Callis, Meng He, Hui Wang, Robert J. Twieg, W. E. Moerner | ||
| 468 | Surface plasmon resonance sensitive surface enhanced resonance Raman scattering of single Ag nano-aggregates Tamitake Itoh, Kazuhiro Hashimoto, Yasuo Kikkawa, Akifumi Ikehata, Yukihiro Ozaki | ||
| 589 | Time correlation function theory of 2-D infrared spectroscopy with applications to liquid water Russell DeVane, Brian Space, Christina Ridley, Thomas Keyes | ||
| 597 | X–ray photoelectron spectroscopy analysis of ozone reacting with alkali halide salt surfaces John T Newberg, John C Hemminger | ||
| 607 | Artificial allosteric control of Maltose-Binding protein Giovanni Zocchi, Brian D. Choi | ||
| 614 | CARS microscopy: Coming of age Eric O Potma, Xiaolin Nan, Evan Conor, X. Sunney Xie | ||
| 616 | Cellular imaging of polymer-mediated gene delivery Christine K. Payne, Chen Chen, Xiaowei Zhuang | ||
| 617 | Cholesterol depletion suppresses the translational diffusion of class II MHC proteins in the plasma membrane Stefanie Nishimura, Marija Vrljic, Harden M. McConnell, W. E. Moerner | ||
| 623 | Effects of protein cofactor on the folding energy landscape of RNA Gregory E Bokinsky, Lucas Nivon, Shixin Liu, Kevin M. Weeks, Xiaowei Zhuang | ||
| 624 | Enzymatic dynamics of individual Beta-Galactosidases Brian P. English, A. M. van Oijen, Kang Taek Lee, Guobin Luo, Hongye Sun, X. Sunney Xie | ||
| 629 | Model and two layered ONIOM (QM:MM) studies of the catalytic mechanism of mammalian glutathione peroxidase (GSHPx) Rajeev Prabhakar, Djamaladdin G. Musaev, Keiji Morokuma | ||
| 636 | Magnetic force microscopy in biology Mayur Savla, Ramasamy Panadian, Periannan Kuppusamy, Gunjan Agarwal | ||
| 639 | Paper Withdrawn | ||
| 641 | Modulation of DNA conformations through the formation of alternative high-order complexes with the HU bacterial protein: Ensemble and sp-FRET study Nir Friedman, Dror Sagi, Constantinos Vorgias, Amos B. Oppenheim, Joel Stavans | ||
| 652 | Sensitive RNA detection in vitro and in vivo Jianwei Jeffrey Li, Paul Choi, Benjamin Lee, Mark Stanisz, X. Sunney Xie | ||
| 653 | Single molecule dynamics of adenylate kinase Lucas Watkins, Haw Yang | ||
| 655 | Precise modulations in the SOS DNA repair system observed in individual Escherichia coli cells Nir Friedman, Shuki Vardi, Michal Ronen, Uri Alon, Joel Stavans | ||
| 658 | Singlet oxygen microscope: From phase-separated polymers to a single biological cell Peter R. Ogilby, John W. Snyder, Esben Skovsen | ||
| 661 | Structure and stability of copper-prion protein Maria C. Colombo, Joost H.B. VandeVondele, Alesandro Laio, Leonardo Guidoni, Ursula Rothlisberger | ||
| 663 | Study of competitive substrates for inter-membrane proteins as means to design new substrates Jonathan M. Mullin, Richard J. Martin, Mark S. Gordon | ||
| 668 | Tracking single DNA repair proteins on stretched DNA by fluorescence imaging Paul C. Blainey, A. M. van Oijen, Brian H. King, Gregory L. Verdine, X. Sunney Xie | ||
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004