PHYSWednesday, March 28, 2007

7:30 PM-10:00 PM Hyatt Regency Chicago -- Riverside Center, Poster
General Posters
Theory: Electronic Structure, Kinetics, Thermodynamics, Statistical Mechanics
Organizer:Gregory A. Voth
A density functional theory (DFT) study of the CO frequency on Pt/Au bimetallic clusters
Mark M. Sadek, Lichang Wang
A Monte Carlo study of hydrogen storage in charged metal-organic framework materials
Abraham C. Stern, Jonathan L. Belof, Mohamed Eddaoudi, Brian Space
A novel nucleotide flipping mechanism for the human DNA
Jie Hu
A theoretical examination of the isomerization pathways for HBrO3 isomers
Sujata Guha, Joseph S. Francisco
Ab initio molecular orbital study of allyl radicals and DMPO/OH spin adduct
Andrew J. I. Perkowski, Marek Danilczuk, Jonathan E. Stevens, Shulamith Schlick
Accuracy in theoretical excited-state dipole moments
Rollin A. King
Analytical representation of the Becke-Roussel exchange functional combined with new meta-GGA correlation functional
Emil Proynov, Jing Kong
Application of the electrostatically embedded many-body method to the study of water clusters
Erin E. Dahlke, Donald G. Truhlar
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
Calculation of the heat capacity of NO+ at high temperatures
Louis Biolsi
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
Cluster models of trinuclear rhenium adsorbed on gamma-Al2O3 surface
Wenguang Lin, William F. Schneider
Coarse-grained modeling of self-assembly processes in peptide amphiphiles systems
YounJoon Jung
Computation of the lithium hydride + molecular hydrogen interaction energy
Brian K. Taylor, Scott A. Moss
Computational DFT binding affinities and photoelectron spectra of small ligated gold clusters
Jennifer M. Roden, Christine M. Aikens, George C. Schatz
Computational studies of the interaction of sulfur trioxide with large water clusters
Jean M. Standard, Mary T. Van der Hoven
Computational study of tocopherol regeneration kinetics
Andrew L. Cooksy, Ray Lui
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
Crucial role of the internal aqueous solvent structure in electrostatic interactions at the protein-solvent interface
Alexander Rubinstein, Simon Sherman
Density functional theory for self-assembly of inhomogeneous spherocylindric fluids between two hard walls
Dapeng Cao
Density-functional calculations of the optical properties of GaN:ZnO solid solution
Linlin Zhao, James T. Muckerman, Marshall D. Newton
DFT study on Ru(II) porphyrin-catalyzed intramolecular amidation of sulfamate esters
Xufeng Lin, David Lee Phillips
Direct dynamics simulations of O+HCl at hyperthermal collision energies
Jon P. Camden, George C. Schatz
Dissipative particle dynamics simulation for nanoparticle aggregates
Seol Ryu, Sung Yong Park, George C. Schatz
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
Electric field enhancement and light transmission in nanohole systems
Kevin L Shuford, Mark Ratner, Stephen K. Gray, George C. Schatz
Electronic tensor shapes and invariants as potential new pharmacophore and olfactophore descriptors
Gérard Zuber, Parag Mukhopadhyay, David N. Beratan, Peter Wipf
Evaluation of nonwoven webs from spectral deconvolution of compression data
Joseph R Feldkamp
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
Exploration of representation dependence of approximate methods for computing non-adiabatic time correlation functions
Lina Chen
Extending mean field descriptions of wetting to complex systems
Ibrahim Al Hroub, Matthew G Reuter, Caroline M Taylor
Geodesic path picture for slow dynamics in supercooled liquids
Chengju Wang, Richard M. Stratt
Heat transport through nanojunctions: A multilayer multiconfiguration time-dependent Hartree approach
Kirill A. Velizhanin, Haobin Wang, Michael Thoss
Hydrogen adsorption and dissociation over Mg clusters
Lei Cheng, Jianjun Liu, Qingfeng Ge
Hydrogen bond dynamics at the interface between water and carboxylic acid-terminated self-assembled monolayers
Nicolas D. Winter, John S. Vieceli, Ilan Benjamin
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
Interaction of Pt clusters with oxygen vacancies on anatase TiO2(101)
You Han, Chang-jun Liu, Qingfeng Ge
Interparticle electron transfer dynamics in Langmuir monolayers of metal nanoparticles stabilized with amphiphilic fatty acids
Junhyung Kim, Dongil Lee
Intersystem crossing effects in the O(3P)+C2H4 reaction dynamics
Wenfang Hu, Biswajit Maiti, Gyorgy Lendvay, George C. Schatz
Intramolecular H-bonding effects on ion binding by aromatic amides: An ab initio study
Ruben D Parra, Megan B Ghorbanpour, Michael Wemhoff, Paul Kofoed
Lennard-Jones repulsive potential and phase equilibrium of monoatomic, diatomic and triatomic molecules
Damien A. Bernard-Brunel, Jeffrey J. Potoff
Light absorption by clusters of metal nanoparticles: Effects of substrate and aggregation
Anatoliy O. Pinchuk, George C. Schatz, Bartosz Grzybowski, Alexander M. Kalsin
MD simulations of lipid molecule extractions from boundaries and pure domains in lipid bilayers
Richard D. Swenson, David D. Busath
Mechanical properties of ultrananocrystalline diamond: A theoretical study
Jeffrey T. Paci, Ted Belytschko, George C. Schatz
Molecular dynamics simulations of methane hydrate using polarizable force fields
Hao Jiang, Kenneth D. Jordan, Charles Taylor
Molecular dynamics simulations of the coalescence of iridium clusters
Tiffany L. Pawluk, Lichang Wang
Molecular reorientation in complex environments
M. F. Gelin, D. S. Kosov
Non-natural peptide: Structure and dynamics
Xiao Zhu, Arun Yethiraj, Qiang Cui
Numerical simulations of adsorption of linear alkanes in silicalite
Renat A. Sultanov, Avas V. Khugaev, Dennis Guster, Mark Nordby
O2 Chemisorption on PtVFe nanoparticles: A density functional theory study
Joseph I Williams, Lichang Wang
Obtaining quantum mechanical rate constants directly from ab initio calculations
Andri Arnaldsson, Hannes Jónsson
On the derivation of an expression for relaxation time from Stokes-Einstein relation
Kal Renganathan Sharma
Optical activity of an oriented water molecule
Christine M. Isborn, Kacey Claborn, Bart Kahr, Xiaosong Li
Oxygen reactions at a transition metal oxide surface
Hangyao Wang, William F. Schneider
Phase equilibria of two-Yukawa fluids confined in slit pores by density functional theory
Xueming Wang, Yanzhen Wei, Shumei Yan, Dong Fu
Protein/ligand interactions in phenylalanine hydroxylase: DFT and ab initio results
Meghan E Hofto, Jessica Cross, Mauricio Cafiero
Proton mobility in methoxide-methanol clusters
Joseph G. Livingston, Vincent F. DeTuri
Proton transfer between chloroform and methoxide in methanol: Microsolvation study of carbanion formation in a protic solvent
Daniel Cordaro, Jordan Killeen, Vincent F. DeTuri
Semiclassical wavepacket study of ozone forming reaction
Evgeny Vetoshkin, Dmitri Babikov
Slow solvent dynamics in high-energy solute rotational energy relaxation
Guohua Tao, Richard M. Stratt
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
Structure of the polarized liquid/liquid interface
Bin Su, Nicolas Eugster, Hubert H Girault
Temperature dependence of optical rotation in rigid organic molecules calculated by vibrational averaging
Brendan C. Mort, Jochen Autschbach
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
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
Vapor phase synthesis and characterization of silica-doped rare earth oxide nanoparticles
Crystal A. Sweet, Garry P Glaspell II, M. Samy El-Shall
Vibrational spectroscopy of TNT on clay minerals
Liliana F. Alzate, Nairmen Mina, Carmen M. Ramos
W4 Theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
Amir Karton, Elena Rabinovich, Jan ML. Martin, Branko Ruscic
Was Boltzmann wrong?
Randall B. Shirts

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The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007