| PHYS | Wednesday, August 25, 2004 | ||
7:30 PM-10:00 PM Pennsylvania Convention Center -- Hall D, Poster | |||
Physical Chemistry Poster Session | |||
| Phys Chem Poster: Theory and Applications | |||
| Organizer, Presiding: | David J. Nesbitt | ||
| 313 | AEI: In the language of mathematics: A physical chemist's research retrospective Christine V. Hampton | ||
| 314 | Molecular dynamic simulations of tetra n-butyl ammonium chloride and water at varying concentrations and temperatures Raeanne L Napoleon, Rodney J. Wigent, Preston B. Moore | ||
| 315 | AEI: Nonadditive ab initio interaction potentials in simulations of condensed phases Robert Bukowski, Krzysztof Szalewicz | ||
| 316 | Estimation of dinitrogen oxide solubility in polar solvents Stefan Perisanu | ||
| 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 | ||
| 318 | Density functional study of organic open-shell triradical 5-dehydro-1,3-quinodimethane Tunna Baruah, Rajendra R. Zope, Mark R. Pederson, Brett I Dunlap | ||
| 319 | Ab initio studies of cyclo(L-proline-L-proline) and theoretical calculation of the UV-CD Spectrum Kristine L. Carlson, Mark R. Hoffmann, Kathryn A. Thomasson | ||
| 320 | Quantum Monte Carlo study of nucleic acid base properties Glake A Hill Jr., Alexander C. Kollias, Jerzy Leszczynski, William A. Lester Jr. | ||
| 321 | A new quantum expression for the thermal rate constant Dmitry M. Medvedev, Stephen K. Gray | ||
| 322 | Direct (Monte Carlo) simulation of chemical reaction systems: Studies of gas phase detonations James B. Anderson, Lyle N. Long, Patrick D. O'Connor | ||
| 323 | Performance of post Hartree-Fock, density functional theory and quantum Monte Carlo methods for the electronic structure of 3d-block transition metals John A.W. Harkless, Ainsley Gibson | ||
| 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 | ||
| 325 | Ab initio investigation of XeI and XeI- Gerald J. Hoffman | ||
| 326 | A fast semiemprical DivCon/Charmm QM/MM approach for biomolecules Kenneth M. Merz Jr., Xiaodong Zhang | ||
| 327 | AEI: New approach to ab initio molecular dynamics using atom-centered basis functions John M. Herbert, Martin Head-Gordon | ||
| 328 | An ab initio study of low-energy electron scattering by NO Zhiyong Zhang | ||
| 329 | A theoretical and experimental investigation of the rate determing step for nitrosamide thermolyses C.F. Rodriquez, Chad Vallee, Edson V Perez, Martin Brantley, Ron W. Darbeau | ||
| 330 | Calculated vibrational circular dichroism of nucleic acid oligomers utilizing DeVoe polarizability theory making use of DFT derived input parameters Steven D. Ferber | ||
| 331 | A theoretical study of the benzene excimer using time-dependent density functional theory (TDDFT) Jay C. Amicangelo | ||
| 332 | A generalization of Kimball-Overhauser approach to finite inhomogeneous systems Sergey A. Varganov, Mark S. Gordon | ||
| 333 | Paper Withdrawn | ||
| 334 | A theoretical study of potential energy surfaces in the photodissociation of carbonic dibromide Peng Zhang, Keiji Morokuma | ||
| 335 | A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields H. Bernhard Schlegel, Xiaosong Li, Stanley M Smith, Alexei N Markevitch, Dmitri A Romanov, Robert J Levis | ||
| 336 | Ab initio and empirical model simulation studies of "neat" liquid Yves A. Mantz, Helene Gerard, Radu Iftimie, Glenn Martyna, Bin Chen | ||
| 337 | Ab initio molecular orbital study of the silsesquioxanes Takako Kudo, Mark S. Gordon | ||
| 338 | Ab initio studies of F(2P), Cl(2P) and Br(2P)-HF Van der Waals complexes Malgorzata M. Szczesniak, Grzegorz Chalasinski, Jacek Klos | ||
| 339 | AEI: Ab-initio study of excited electronic states of the C3H3 radical Milena Shahu, Charles D. Pibel | ||
| 340 | Ab initio studies of the interaction of oxygen with perfect and defective graphite surfaces Natasa Mateljevic, John C. Tully | ||
| 341 | Ab initio studies on the acidities of carbon acids, I: the cyano substituted 1,3-cyclopentadienes Lin Chen, Bradley Burcar, Richard EDWIN Brown | ||
| 342 | Application of time-dependent quantum mechanics to electron transport in molecular junctions Natalie Carroll, Karl Sohlberg | ||
| 343 | Atomic charges for classical simulations of polar systems Hendrik Heinz, Ulrich W. Suter | ||
| 344 | Molecular dynamics simulation of polymer structure using an implicit solvent quality technique Thomas W. Scott | ||
| 345 | Correlation energies in the high density limit Takeyce K. Whittingham, Kieron Burke | ||
| 346 | Analytic gradients for the EOM-SF-CCSD and EOM-EE-CCSD methods: Theory and applications Tao Wang, Sergey V. Levchenko, Anna I. Krylov | ||
| 347 | Capture, re-dissociation, and vibrational deactivation in the OH(v) + NO2 ↔ HONO2* → OH(v') + NO2 reaction system Yong Liu, John R. Barker, Lawrence L. Lohr | ||
| 348 | Numerical simulations of 2-D NMR spectra and MR images by parallel computation Prasad S. Lakkaraju, Motohiro Mizuno, Warren S. Warren | ||
| 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 | ||
| 351 | Controlling the dynamics of molecular systems Florence J. Lin | ||
| 352 | Density matrix renormalization group with localized orbitals Dominika Zgid, Marcel Nooijen | ||
| 353 | Dissociation of hydrogen fluoride in HF(H2O)7 Jer Lai Kuo, Michael L. Klein | ||
| 354 | Calculations of intermolecular interaction energies using a perturbational approach based on density-functional theory Eugeniya Tchoukova, Alston J. Misquitta, Krzysztof Szalewicz | ||
| 355 | Domain wall motion study of ferroelectric crystals using the bond-valence model Young Han Shin, Valentino R. Cooper, Ilya Grinberg, Andrew M. Rappe | ||
| 356 | Can accurate properties of methane clathrates be obtained from molecular simulations using ab initio force fields? Omololu Akin-Ojo, Krzysztof Szalewicz | ||
| 357 | Dynamics study of unimolecular decomposition Chris Stopera, Dave Thweatt, Michael Page | ||
| 358 | Molecular dynamics calculation of absolute binding free energy: Aromatic ligands bind to a nonpolar Cavity of T4 Lysozyme Yuqing Deng, Benoi^t Roux | ||
| 359 | Effect of excited angular momentum states upon the isomerization dynamics of DCN Rudolph C. Mayrhofer | ||
| 360 | Combining variation and diffusion calculations in quantum Monte Carlo Matthew C. Wilson, James B. Anderson | ||
| 361 | Effective fragment potential method: From molecules to clusters to the bulk Heather Netzloff, Mark S. Gordon | ||
| 362 | Effects of proton donor-acceptor vibrational motion on proton-coupled electron transfer in solution and proteins Alexander V Soudackov, Elizabeth R Hatcher, Sharon Hammes-Schiffer | ||
| 363 | Experimental and computational studies of water – glassy polymer network interactions Hua Zhang, Jovan Mijovic | ||
| 364 | Detailed balance and equilibrium in mixed quantum-classical dynamics Priya V Parandekar, John C. Tully | ||
| 365 | Molecular dynamics simulations of the two-way junction hairpin ribozyme Maria M. Rhodes, Kamila Reblova, Jiøí Šponer, Nils G. Walter | ||
| 366 | First-principles studies of structures and phase transitions of platinum dioxides Shuping Zhuo, Karl Sohlberg | ||
| 367 | Group III atomic wires on Si(100)-(2x1) reconstructed surfaces Deborah D. Zorn, Mark S. Gordon | ||
| 368 | Heat capacity of gas phase Ag2 Michael L. Biolsi, Louis Biolsi, Paul M. Holland | ||
| 369 | Efficient real-space configuration interaction method for calculating ground and excited state multi-electron and spin dynamics in the condensed phase Ross E. Larsen, Benjamin J. Schwartz | ||
| 370 | Including nuclear quantum effects directly into the calculation of NMR shielding and spin-spin coupling Chet Swalina, Michael Pak, Sharon Hammes-Schiffer | ||
| 371 | Inclusion of dispersion effect in the MP2 based effective fragment potential method (EFP1) Jie Song, Mark S. Gordon | ||
| 372 | Inclusion of dispersion into DFT by optimization of analytic pseudopotentials O. Anatole von Lilienfeld-Toal, Ivano Tavernelli, Ursula Rothlisberger, Daniel Sebastiani | ||
| 373 | Excited-state density functionals? Rene Gaudoin | ||
| 374 | Interfacial characterization of n-octanol and 3-octanol using molecular dynamic (MD) simulations Preston B. Moore, Raeanne L Napoleon | ||
| 375 | Explicit solvent TDDFT simulations of anomalous Stokes shift in substituted [2.2] paracyclophane Artem Masunov, Sergei Tretiak, Janice W. Hong, Guillermo C. Bazan | ||
| 376 | Extensions of the molecular dynamics with quantum transitions approach for proton transfer in solution Soo Young Kim, Sharon Hammes-Schiffer | ||
| 377 | Isotope effects with the nuclear-electronic orbital approach Andres Reyes, Sharon Hammes-Schiffer | ||
| 378 | AEI: Kinetic Monte Carlo model for graphite slabs exposed in low-Earth orbit K. Lance Kelly, John C. Tully | ||
| 379 | Thermochemical and kinetic analysis on decomposition and oxidation of sulfur hydrocarbons Fei Jin, Joseph W. Bozzelli, Li Zhu, Jongwoo Lee | ||
| 380 | Vibrational couplings in peptide oligomers examined by ab initio calculations and multidimensional infrared spectral measurements Jianping Wang, Chong Fang, Yungsam Kim, Paul, H Axelsen, Robin, M Hochstrasser | ||
| 381 | Modeling a pure fluid using lattice fluid theory Steven G. Arturo, Dana E. Knox | ||
| 382 | Vibrational energy relaxation of liquid oxygen or liquid nitrogen from a semiclassical molecular dynamics Being J. Ka, Qiang Shi, Eitan Geva | ||
| 383 | Modeling mechanical molecular nanodevices Xiange Zheng, Rebecca Orndorff, Karl Sohlberg | ||
| 384 | Molecular dynamics simulations of laser ablation Patrick F. Conforti, Yaroslava G. Yingling, Barbara J. Garrison | ||
| 385 | Implementation and performance of the modified Becke-Roussel exchange-correlation functional Artur F. Izmaylov, Sergey N. Maximoff, Gustavo E Scuseria | ||
| 386 | Nitrous oxide formation in UV photolysis of O3/O2/N2 mixtures: A useful testbed for the reaction dynamics involving electronically excited species Sheo S. Prasad | ||
| 387 | Nonorthogonal configuration interaction treatment of density localization in a model hydrogen tunneling system Jonathan H Skone, Michael Pak, Sharon Hammes-Schiffer | ||
| 388 | Physics behind conformance of microscopic dielectric response of dipolar solvents to macroscopic continuum model Edward L. Mertz | ||
| 389 | Proton-coupled electron transfer in soybean lipoxygenase Elizabeth R Hatcher, Alexander V Soudackov, Sharon Hammes-Schiffer | ||
| 390 | Qualitative and quantitative investigation of aqueous insolubility using crystal packing simulations Laura A. Deschenes, Michael A. Walters, Howard Y. Ando | ||
| 391 | Reaction paths, kinetics and thermochemical properties on reaction of methylthiol (CH3SH) and dimethylsulfide (CH3SCH3) radicals with O2 Fei Jin, Li Zhu, Joseph W. Bozzelli | ||
| 392 | Linear scaling multi-proton MSEVB algorithms Feng Wang, Gregory A. Voth | ||
| 393 | Relaxation of rotationally hot CN in liquid argon Guohua Tao, Richard M. Stratt | ||
| 394 | MAME: Minimal Atomic Multipole Expansion of molecular fields Eugene V. Tsiper, Kieron Burke | ||
| 395 | Paper Withdrawn | ||
| 396 | Simulation study of space charge patterns to trap dipoles in photoconductive film Choongkeun Lee, Nam Soo Lee, Mino Yang, Nakjoong Kim | ||
| 397 | Solvent effects in the reaction of peroxynitrite and carbon dioxide Mariano C. Gonzalez Lebrero, Dario A. Estrin | ||
| 398 | Molecular properties from the auxiliary density: Selected applications of deMon 200X Alberto Vela | ||
| 399 | Structure and energetics of [B, N, O, H2]: Quantum mechanics shows multiple minima Carol A. Deakyne, Aaron K. Corum | ||
| 400 | Nearly degenerate excitations in density functional theory Fan Zhang, Neepa T. Maitra, Robert J. Cave, Kieron Burke | ||
| 401 | Structure of protonated water clusters: Finite temperature behavior and low-energy topologies Jer Lai Kuo, Michael L. Klein | ||
| 402 | Old technique reapplied to the solution of the Schroedinger B. Lachele Foley | ||
| 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 | ||
| 405 | Temperature dependence of the activation energy of glass dynamics on a molecular level Allison B. Peet, Noah A. Capurso, John A. Harris, Gerald C. Lindo, Dieter Bingemann | ||
| 406 | Tests of new ab initio potential energy surfaces in rovibrational energy transfer studies of helium + metal hydride collisions Brian K. Taylor, Jason E. Distefano, Randa J. Gates | ||
| 407 | QM/MM approach to treating long-range electrostatics Patricia S. Schaefer, Qiang Cui | ||
| 408 | Theoretic study on molecular structure and properties of the complete series of chlorophenols Jun Han, Richard L. Deming, Fu Ming Tao | ||
| 409 | Photoabsorption vs. photoionization in the local density approximation Adam Wasserman, Neepa T. Maitra, Kieron Burke | ||
| 410 | QM/MM boundary atoms by variational optimization of analytic pseudopotentials O. Anatole von Lilienfeld-Toal, Ivano Tavernelli, Ursula Rothlisberger, Daniel Sebastiani | ||
| 411 | Theoretical study of the solvation of fluorine and chlorine anions by water Daniel D Kemp, M. S. Gordon | ||
| 412 | Thermal activation of bond torsion as the main factor governing the triplet-triplet energy transfer reaction to flexible molecules Xavier Allonas, Jacques Lalevee, Jean Pierre Fouassier | ||
| 413 | Quantum mechanical/molecular mechanical (QM/MM) study of the mechanism of dihydroorotate dehydrogenase Yolanda A. Small, Sharon Hammes-Schiffer | ||
| 414 | Thermochemical properties and kinetic analysis on intramolecular hydrogen transfer reactions in n butyl- and n-pentyl- alkyl peroxy and hydroperoxide-alkyl radicals Lei Zhu, Lisa M. Kardos, Joseph W. Bozzelli | ||
| 415 | Thermodynamics of surface vs. interior solvation in halide-water clusters Denise M. Koch, Gilles Peslherbe | ||
| 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 | ||
| 417 | Time correlation function theory for the fifth order Raman response Russell DeVane | ||
| 418 | Paper Withdrawn | ||
| 419 | Towards a quantitative description of a functional group interaction using first principles Steven G. Arturo, Dana E. Knox | ||
| 420 | Toward formation of Buckminsterfullerene C60 in quantum chemical molecular dynamics Guishan Zheng, Stephan Irle, Marcus Elstner, Keiji Morokuma | ||
| 421 | Simulating fluid phase equilibria from first principles Matthew J. McGrath, J. Ilja Siepmann, I Feng W. Kuo, Christopher J. Mundy, Joost H.B. VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello | ||
| 422 | Treatment of dispersion energy in the general effective fragment potential (EFP2) method-dynamic polarizabilty Ivana Adamovic, Mark S. Gordon | ||
| 423 | Vibrational analysis and intermolecular hydrogen bonding of N-methylacetamide in the cluster Kyung Chul Min, Sun Kyung Park, Choongkeun Lee, Nam Soo Lee | ||
| 424 | Symmetry-adapted perturbation theory approach to intermolecular interactions based on the density functional theory description of monomers Rafal Podeszwa, Alston J. Misquitta, Krzysztof Szalewicz | ||
| 425 | Studying biological molecules with quantum Monte Carlo: Improved scaling Alan Aspuru-Guzik, Romelia Salomon-Ferrer, William A. Lester Jr. | ||
| 426 | Symmetry-adapted perturbation theory with regularized induction interaction Konrad Patkowski, Krzysztof Szalewicz, Bogumil Jeziorski | ||
| 427 | The quantum Drude model for many-body polarization and dispersion: Application to water and xenon Troy W. Whitfield, G. J. Martyna | ||
| 428 | Understanding the singularity structure of the Moeller-Plesset energy function David Z. Goodson, Alexey V. Sergeev | ||
| 429 | Water pair potential with flexible monomers Garold Murdachaew, Krzysztof Szalewicz | ||
Physical Chemistry Poster Session -- Next Session
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004