PHYSWednesday, 13 September 2006

7:30 PM-10:00 PM Moscone Center -- Hall D, Poster
Poster Session
Theory: Electronic Structure, Kinetics, Thermodynamics, Statistical Mechanics
Organizer:Bruce D. Kay
Ab initio calculation and interpretation of vibrational circular dichroism spectroscopy parameters
Gábor Magyarfalvi, György Tarczay, Peter Pulay
Exciton transfer in organic-semiconductor nanostructures
Dmitri S. Kilin, Kiril Tsemekhman, Eduard I. Zenkevich, Svetlana V. Kilina
Assessment of SC-alpha functional for the computation of transition state
Yi-Lei Zhao, Thomas C. Allison, Carlos A. Gonzŕlez, Chiao-Yang Hsiao, Manuel Marquez
Computational studies of excitons in carbon nanotubes
Volkan Ediz, David J. Yaron
Condensed phase effects on the structural properties of nitrile donor-acceptor complexes: A survey of results from experiment and theory
James A. Phillips
Dual-basis methods for electronic structure theory
Ryan P. Steele, Robert A. DiStasio Jr., Yihan Shao, Jing Kong, Martin P. Head-Gordon
Electronic structure and spectroscopy of carbon trioxide characterized by EOM-CC methods
Timothy D. Kowalczyk, Anna I. Krylov
Exploring excited states' potential energy surfaces and conical intersections in DNA bases
Evgeny Epifanovsky, Anna I. Krylov
Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties: Normal mode displacements in internal coordinates
Bosiljka Njegic, M. S. Gordon
Gedanken experiment on the dielectric effect: An argument for a dielectric function
E. G. Zoebisch
Hybrid QM/MM study of nitroaldol condensation by mesoporous silica nanosphere catalysts
Deborah D. Zorn, Victor S-Y. Lin, Marek Pruski, Mark S. Gordon
Ion current calculations based on kinetic lattice grand canonical Monte Carlo simulations for a cyclic peptide nanotube
Hyonseok Hwang, George C. Schatz, Mark A. Ratner
Limitations of representing liquid water properties with pair potentials
Margaret E Johnson, Teresa Head-Gordon, A. A. Louis
Linear polyamantanes: An ab initio and DFT quantum chemical study of bulk properties
Lawrence L. Griffin, Douglas J. Klein, Alexandru T. Balaban
New theory of chemical mimicry: Aluminates and phosphates
Andrew C. Angus
A new physical constant and its applications to chemical energy production
Andrew C. Angus
Phonon-induced relaxation in PbSe quantum dots
Svetlana V. Kilina, Oleg V. Prezhdo
Prediction of high temperature superionic states of HF and H2O
Nir Goldman, Laurence E. Fried
Quantum chemical studies of a carbon acid catalyst in Friedel-Crafts acylation reactions
Katie R. Mitchell-Koch, Mikhail V. Barybin, Ward H. Thompson
Redox-dependent hydrogen bonding between nitrobenzene and diphenylurea: Density functional theoretical studies
Sungu Hwang, Young Suk Cho
Semantic support for chemistry: End-to-end linking from the bench to publication
Jeremy G Frey
Si(100): When glycine attacks
Jonathan M. Mullin, Dorit Shemesh, R. Benny Gerber, M. S. Gordon
Simulation study of the collapse of Langmuir monolayers
Christian D. Lorenz, Alex Travesset, David Vaknin, Wei Bu
Suppression of luminescence in single-wall carbon nanotubes: Ab initio molecular dynamics study of exciton relaxation
Kiril Tsemekhman, Dmitri S. Kilin
Tetrahedral structure or chains for liquid water?
Teresa Head-Gordon, Margaret E Johnson
Theory of the statistics of kinetic transitions
Irina Gopich, Attila Szabo
Two simple models for high frequency friction: Exponential vs. gaussian wings
Steven A Adelman
Vibronic interactions and symmetry breaking in the 1,4-benzyne radical anion
Vitalii Vanovschi, Anna I. Krylov
Adaptive sample space partition method for non-uniform sampling
Hongzhi Cheng, Natasa Mateljevic, John Tully
Internal cavities, water channels, and water traffic in Cytochrome c Oxidase
Ryogo Sugitani, Alexei A. Stuchebrukhov
Paper Withdrawn
An efficient procedure for computing redox potentials in QM/MM method
Dmitry V. Makhov, Dragan M. Popovic, Alexei A Stuchebrukhov
Assessment and application of the Koopmans' Theorem generalized Mulliken-Hush approach
Robert J. Cave, Stephen Edwards, W. Kurlancheek, Elaine K. Hart, J. Andrew Kouzelos
Characterizing the Marcus coordinate in ionic liquids via molecular dynamics simulation
Mark N. Kobrak
Correlating sequential proton transfer through solvent using Marcus theory
Dina Pines, Omar F. Mohammed, Erik T. J. Nibbering, Ehud Pines
Diabatic free energy curves from vertical gap energies: An ab initio molecular dynamics approach
Jochen Blumberger, Ivano Tavernelli, Michael L. Klein, Michiel Sprik
Electric field effects on steady-state emission spectra of mutant bacterial reaction centers lacking L-side bacteriopheophytin
Pakorn Kanchanawong, Jessica I. Chuang, Steven G. Boxer
Electron and energy transfer in DNA Photolyase: Structural and mechanistic insights from computer simulations
Xuehe Zheng, Alexei A. Stuchebrukhov
Electron transfer in iron oxides and at their surfaces
Sebastien Kerisit, Kevin M. Rosso
Free energy, volume and entropy of activation for solution-phase electron transfer reactions
Swati R. Manjari, Hyung J. Kim
Accurate computation of fluorescence spectra in solution: A time-dependent DFT study on the excited states of some uracil derivatives in water and acetonitrile solution
Roberto Improta, Vincenzo Barone, Michael Frisch, Giovanni Scalmani, Thomas Gustavsson
Physico-chemical effects influencing the rate of the dissociative electron transfer in polypeptide systems
Roberto Improta
Thermal electron reactions and RRKM theory
Edward C. M. Chen, Edward S. Chen, Mark Sabaugh, Winston Chang

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The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006