PHYSWednesday, August 20, 2008

7:30 PM-10:00 PM Pennsylvania Convention Center -- Hall C, Poster
PHYS Poster Session - General Theory
Organizer:Laurie J. Butler
Calculation of excimer formation rate in pyrene-functionalized gold nanoparticles using molecular dynamics simulation
Sándor Volkán-Kacsó, Boldizsár Jankó, Ioan Kostzin
Uncovering the statistics of fluorescence fluctuation in quantum wires
Sándor Volkán-Kacsó, Boldizsár Jankó, Pavel Frantsuzov
Importance of vibrational zero-point energy to relative polymorph energies for hydrogen bonded species
Sharon A. Rivera, Damian G. Allis, Bruce S. Hudson
A computational study of HBr elimination from 1-bromo-2,2-dimethylpropane
Anthony J. Ranieri, George L Heard, Bert E. Holmes
A recontraction of the first-row aug-cc-pVDZ basis for the B3LYP functional
Amanda Tiano, Robert J. Harrison, Malcolm Cochran
Ab initio potential energy surface for methyl peroxide
Rudolph C. Mayrhofer
Ab initio study of some oxy-nitrenes
Gerald J. Hoffman, Naod Kebede, Nadine D. Kraut, Laura K. Schirra, Juan Vargas
Paper Withdrawn
An approach to modeling interlocked macromolecular complexes
Joseph P Angelo Jr., Karl Sohlberg
Application of ab initio DMRG to organic electronic materials
Johannes Hachmann, Jonathan J. Dorando, Garnet Kin-Lic Chan
Calculation and analysis of the induced charge density arising from solvation
Benjamin A Ellingson, Brian Cole, Anthony Nicholls
Computational design of a light driven molecular motor
Nicolae Marius Albu, Edward Bergin, David J. Yaron
Computational study of microporous and mesoporous molecular sieves functionalized with transition metal ions
Eugenio Jaramillo, Natalia Sanchez
Computer simulation model of lipid bilayers at large length scales
Lutz Maibaum, Phillip L. Geissler
Paper Withdrawn
Diffusion of a spherical particle through a stationary liquid crystal
Ashley K. Tucker, Rigoberto Hernandez
Environment-assisted coherent energy transfer in photosynthetic complexes
Masoud Mohseni, Patrick Rebentrost, Seth Lloyd, Ivan Kassal, Alán Aspuru-Guzik
First principles computation of lattice energies of organic solids: The benzene crystal
Ashley L. Ringer, C. David Sherrill
Hexacyclo[7.1.0.01,3.03,5.05,7.07,9]decane, or pentagramane: High-level calculations on a novel hydrocarbon
David W. Ball
Identification of structural domains in proteins for basic research and in-silico aided design of functional bionanosystems
Maria Stepanova
Identifying suitable separation materials for fullerenes: A theoretical study
Michael Foster, Karl Sohlberg
Influence of entropic frustration upon protein binding and self-assembly
Brenda M. Rubenstein, Mark A. Miller, Ivan Coluzza
Invesitgations of unimolecular conversions of C2O4 isomers
Jie Song, Michael Howart
Molecular inverse design using nuclear charge distributions
B. Christopher Rinderspacher, David N. Beratan, Weitao Yang
NBO analysis of nearest neighbor effects on the conformation of the 1:1 benzo-12-crown-4 LiClO4 complex in the gas and crystal phase
Ronald R. Burnette, Lingyun Xiao
Peculiarities of 1-hydroxy-3,6,8-pyrene-trisulfonate triply charged anion
Alina Sergeeva, Jie Yang, Xiao-Peng Xing, Xue-Bin Wang, Lai-Sheng Wang, Alexander I. Boldyrev
Polymer translocation dynamics depends on pore geometry
Christopher Adam Hixson, David J. Earl
Predictions of hole mobility in organic materials for nanoscale data storage
Matthew L. Rossi, Karl Sohlberg
Simulations of polaron motion on conjugated polymers in solution
Xiaochen Cai, David J. Yaron
Structures and reaction mechanisms of ethylene oxide hydration over H-ZSM-5: An embedded ONIOM approach
Thana Maihom, Supawadee Namuangruk, Pipat Khongpracha, Tanin Nanok, Jumras Limtrakul
Paper Withdrawn
Theoretical study of the O(3P) + HCNO reaction
Wenhui Feng, John F. Hershberger
Thermal applications of carbon nanotubes: Enhancing reaction rate anisotropically
Joel T. Abrahamson, Nitish Nair, Michael S. Strano

Symposium Grid -- Division of Physical Chemistry -- Session Listing

The 236th ACS National Meeting, Philadelphia, PA, August 17-21, 2008