| PHYS | Wednesday, March 28, 2007 | ||
7:30 PM-10:00 PM Hyatt Regency Chicago -- Riverside Center, Poster | |||
General Posters | |||
| Theory: Electronic Structure, Kinetics, Thermodynamics, Statistical Mechanics | |||
| Sponsored by: | PHYS | ||
| Organizer: | Gregory A. Voth | ||
| 354 | A density functional theory (DFT) study of the CO frequency on Pt/Au bimetallic clusters Mark M. Sadek, Lichang Wang | ||
| 355 | A Monte Carlo study of hydrogen storage in charged metal-organic framework materials Abraham C. Stern, Jonathan L. Belof, Mohamed Eddaoudi, Brian Space | ||
| 356 | A novel nucleotide flipping mechanism for the human DNA Jie Hu | ||
| 357 | A theoretical examination of the isomerization pathways for HBrO3 isomers Sujata Guha, Joseph S. Francisco | ||
| 358 | Ab initio molecular orbital study of allyl radicals and DMPO/OH spin adduct Andrew J. I. Perkowski, Marek Danilczuk, Jonathan E. Stevens, Shulamith Schlick | ||
| 359 | Accuracy in theoretical excited-state dipole moments Rollin A. King | ||
| 360 | Analytical representation of the Becke-Roussel exchange functional combined with new meta-GGA correlation functional Emil Proynov, Jing Kong | ||
| 361 | Application of the electrostatically embedded many-body method to the study of water clusters Erin E. Dahlke, Donald G. Truhlar | ||
| 362 | Aromatic molecular structure probed by the comparison of density functional calculations with INS spectra and crystal diffraction Nina Verdal, Sharon A. Rivera, Chris Middleton, Wayne Ouellette, Bruce S. Hudson | ||
| 363 | Calculation of the heat capacity of NO+ at high temperatures Louis Biolsi | ||
| 364 | Carbon-13 NMR shifts of nonprotonated carbon atoms of aromatic amino acids in peptides and proteins Dushyant Mukkamala, Yong Zhang, Haihong Sun, Feng Cheng, Eric Oldfield | ||
| 365 | Cluster models of trinuclear rhenium adsorbed on gamma-Al2O3 surface Wenguang Lin, William F. Schneider | ||
| 366 | Coarse-grained modeling of self-assembly processes in peptide amphiphiles systems YounJoon Jung | ||
| 367 | Computation of the lithium hydride + molecular hydrogen interaction energy Brian K. Taylor, Scott A. Moss | ||
| 368 | Computational DFT binding affinities and photoelectron spectra of small ligated gold clusters Jennifer M. Roden, Christine M. Aikens, George C. Schatz | ||
| 369 | Computational studies of the interaction of sulfur trioxide with large water clusters Jean M. Standard, Mary T. Van der Hoven | ||
| 370 | Computational study of tocopherol regeneration kinetics Andrew L. Cooksy, Ray Lui | ||
| 371 | Conformational analysis of methoxy-substituted benzenes: Comparing INS spectra to DFT calculations and crystallographic analysis Nina Verdal, Bruce S. Hudson, Zhigang Pan, Kenneth D. M. Harris | ||
| 372 | Crucial role of the internal aqueous solvent structure in electrostatic interactions at the protein-solvent interface Alexander Rubinstein, Simon Sherman | ||
| 373 | Density functional theory for self-assembly of inhomogeneous spherocylindric fluids between two hard walls Dapeng Cao | ||
| 374 | Density-functional calculations of the optical properties of GaN:ZnO solid solution Linlin Zhao, James T. Muckerman, Marshall D. Newton | ||
| 375 | DFT study on Ru(II) porphyrin-catalyzed intramolecular amidation of sulfamate esters Xufeng Lin, David Lee Phillips | ||
| 376 | Direct dynamics simulations of O+HCl at hyperthermal collision energies Jon P. Camden, George C. Schatz | ||
| 377 | Dissipative particle dynamics simulation for nanoparticle aggregates Seol Ryu, Sung Yong Park, George C. Schatz | ||
| 378 | Effect of defects on the mechanical properties of carbon nanotubes Ted Belytschko, Roopam Khare, Steven L. Mielke, Jeffrey T. Paci, Rodney S. Ruoff, George C. Schatz, Diego Troya, Sulin Zhang | ||
| 379 | Electric field enhancement and light transmission in nanohole systems Kevin L Shuford, Mark Ratner, Stephen K. Gray, George C. Schatz | ||
| 380 | Electronic tensor shapes and invariants as potential new pharmacophore and olfactophore descriptors Gérard Zuber, Parag Mukhopadhyay, David N. Beratan, Peter Wipf | ||
| 381 | Evaluation of nonwoven webs from spectral deconvolution of compression data Joseph R Feldkamp | ||
| 382 | Explicit simulations of human Lymphotactin (hLtn) reveals that the temperature dependence of salt-protein association is sequence specific Liang Ma, Mark S. Formaneck, Qiang Cui | ||
| 383 | Exploration of representation dependence of approximate methods for computing non-adiabatic time correlation functions Lina Chen | ||
| 384 | Extending mean field descriptions of wetting to complex systems Ibrahim Al Hroub, Matthew G Reuter, Caroline M Taylor | ||
| 385 | Geodesic path picture for slow dynamics in supercooled liquids Chengju Wang, Richard M. Stratt | ||
| 386 | Heat transport through nanojunctions: A multilayer multiconfiguration time-dependent Hartree approach Kirill A. Velizhanin, Haobin Wang, Michael Thoss | ||
| 387 | Hydrogen adsorption and dissociation over Mg clusters Lei Cheng, Jianjun Liu, Qingfeng Ge | ||
| 388 | Hydrogen bond dynamics at the interface between water and carboxylic acid-terminated self-assembled monolayers Nicolas D. Winter, John S. Vieceli, Ilan Benjamin | ||
| 389 | Influence of structural dynamics on charge recombination rates: Evidence from EPR spectroscopy and computation Qixi Mi, Emily A. Weiss, Mark A. Ratner, Michael R. Wasielewski | ||
| 390 | Interaction of Pt clusters with oxygen vacancies on anatase TiO2(101) You Han, Chang-jun Liu, Qingfeng Ge | ||
| 391 | Interparticle electron transfer dynamics in Langmuir monolayers of metal nanoparticles stabilized with amphiphilic fatty acids Junhyung Kim, Dongil Lee | ||
| 392 | Intersystem crossing effects in the O(3P)+C2H4 reaction dynamics Wenfang Hu, Biswajit Maiti, Gyorgy Lendvay, George C. Schatz | ||
| 393 | Intramolecular H-bonding effects on ion binding by aromatic amides: An ab initio study Ruben D Parra, Megan B Ghorbanpour, Michael Wemhoff, Paul Kofoed | ||
| 394 | Lennard-Jones repulsive potential and phase equilibrium of monoatomic, diatomic and triatomic molecules Damien A. Bernard-Brunel, Jeffrey J. Potoff | ||
| 395 | Light absorption by clusters of metal nanoparticles: Effects of substrate and aggregation Anatoliy O. Pinchuk, George C. Schatz, Bartosz Grzybowski, Alexander M. Kalsin | ||
| 396 | MD simulations of lipid molecule extractions from boundaries and pure domains in lipid bilayers Richard D. Swenson, David D. Busath | ||
| 397 | Mechanical properties of ultrananocrystalline diamond: A theoretical study Jeffrey T. Paci, Ted Belytschko, George C. Schatz | ||
| 398 | Molecular dynamics simulations of methane hydrate using polarizable force fields Hao Jiang, Kenneth D. Jordan, Charles Taylor | ||
| 399 | Molecular dynamics simulations of the coalescence of iridium clusters Tiffany L. Pawluk, Lichang Wang | ||
| 400 | Molecular reorientation in complex environments M. F. Gelin, D. S. Kosov | ||
| 401 | Non-natural peptide: Structure and dynamics Xiao Zhu, Arun Yethiraj, Qiang Cui | ||
| 402 | Numerical simulations of adsorption of linear alkanes in silicalite Renat A. Sultanov, Avas V. Khugaev, Dennis Guster, Mark Nordby | ||
| 403 | O2 Chemisorption on PtVFe nanoparticles: A density functional theory study Joseph I Williams, Lichang Wang | ||
| 404 | Obtaining quantum mechanical rate constants directly from ab initio calculations Andri Arnaldsson, Hannes Jónsson | ||
| 405 | On the derivation of an expression for relaxation time from Stokes-Einstein relation Kal Renganathan Sharma | ||
| 406 | Optical activity of an oriented water molecule Christine M. Isborn, Kacey Claborn, Bart Kahr, Xiaosong Li | ||
| 407 | Oxygen reactions at a transition metal oxide surface Hangyao Wang, William F. Schneider | ||
| 408 | Phase equilibria of two-Yukawa fluids confined in slit pores by density functional theory Xueming Wang, Yanzhen Wei, Shumei Yan, Dong Fu | ||
| 409 | Protein/ligand interactions in phenylalanine hydroxylase: DFT and ab initio results Meghan E Hofto, Jessica Cross, Mauricio Cafiero | ||
| 410 | Proton mobility in methoxide-methanol clusters Joseph G. Livingston, Vincent F. DeTuri | ||
| 411 | Proton transfer between chloroform and methoxide in methanol: Microsolvation study of carbanion formation in a protic solvent Daniel Cordaro, Jordan Killeen, Vincent F. DeTuri | ||
| 412 | Semiclassical wavepacket study of ozone forming reaction Evgeny Vetoshkin, Dmitri Babikov | ||
| 413 | Slow solvent dynamics in high-energy solute rotational energy relaxation Guohua Tao, Richard M. Stratt | ||
| 414 | Stability of N12C12H12 and the effects of endohedral atoms and ions Douglas L Strout, DeAna McAdory, Jacqueline Jones, Ami Gilchrist, Danielle Shields, Ramola Langham, Kasha Casey | ||
| 415 | Structure of the polarized liquid/liquid interface Bin Su, Nicolas Eugster, Hubert H Girault | ||
| 416 | Temperature dependence of optical rotation in rigid organic molecules calculated by vibrational averaging Brendan C. Mort, Jochen Autschbach | ||
| 417 | Time dependent density functional theory calculations of circular dichroism and optical rotation of tris-bidentate transition metal complexes with unsaturated ligands Mark Rudolph, Jochen Autschbach | ||
| 418 | Use of density functional theory based electronic and structural properties for predicting the binding affinity of BH4 analogs Jessica Cross, Meghan E Hofto, Mauricio Cafiero | ||
| 419 | Vapor phase synthesis and characterization of silica-doped rare earth oxide nanoparticles Crystal A. Sweet, Garry P Glaspell II, M. Samy El-Shall | ||
| 420 | Vibrational spectroscopy of TNT on clay minerals Liliana F. Alzate, Nairmen Mina, Carmen M. Ramos | ||
| 421 | W4 Theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions Amir Karton, Elena Rabinovich, Jan ML. Martin, Branko Ruscic | ||
| 422 | Was Boltzmann wrong? Randall B. Shirts | ||
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The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007