PHYSWednesday, 13 September 2006

7:30 PM-10:00 PM Moscone Center -- Hall D, Poster
Poster Session
Frontiers in Molecular Dynamics: Theory
Organizer:Bruce D. Kay
A physics-based, coarse-grained model with orientation-dependent hydrogen bond potential for investigating protein folding
Eng Hui Yap, Nicolas Lux Fawzi, Teresa Head-Gordon
A tested energy function for protein structure prediction
Matthew S. Lin, Teresa Head-Gordon
Accurate calculation of state-to-state tetraatomic reaction cross sections using row-orthonormal hyperspherical coordinates
Desheng Wang, Aron Kuppermann
An ab initio G3-type study of the indene formation pathways
Vadim V. Kislov, Alexander M Mebel
Application of the QM/MM molecular dynamics method to the enzymatic deamination of cytidine
Toshiaki Matsubara, Misako Aida
Binary collision approximations for the memory function for density fluctuations in equilibrium atomic fluids
Joyce E. Noah, Hans C. Andersen
Collision induced intramolecular vibrational energy redistribution: A classical molecular dynamics study
Philip J Stimac, John R Barker
Computer simulations of the folding process of apomyoglobin
Mariangela Dametto, Alfredo E Cardenas
Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation
Vadim Mozhayskiy, Anna I. Krylov
Development of an open shell effective fragment potential
Daniel D Kemp, M. S. Gordon
Dynamics of ions on ice surface
Tomoko Ikeda-Fukazawa
Energy flow in a trans-formanilide (TFA)-water complex and the kinetics of water shuttling
Johnson K Agbo, David M. Leitner, T. S. Zwier, Evgeniy M. Myshakin, Kenneth D. Jordan
Excited state dynamics of DNA and RNA bases
Michael P Hudock, Benjamin G. Levine, Todd J. Martinez
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time-dependent density functional theory
Marco Caricato, Benedetta Mennucci, Jacopo Tomasi, Francesca Ingrosso, Roberto Cammi, Stefano Corni, Giovanni Scalmani
Full dimensional potential energy surface and reaction dynamics of singlet C3H2
Chao Chen, Bastiaan J. Braams, Joel M. Bowman
Ground state dynamics of vinoxy: Computational and experimental study
D I G Bennett, Laurie J. Butler, H-J. Werner
Group contribution model for estimates of electron correlation energies of linear alkyl alcohols
Weijiang Si
Higher-order Herman-Kluk theory
Kenneth G. Kay, Gili Gleisner
Markovian diabatic dynamics near a continuum
Neil Shenvi, Hongzhi Cheng, John C. Tully
Molecular dynamics analysis of the LiNC ↔ LiCN reaction in a dense Ar bath
P. L. García Müller, R. M. Benito Zafrilla, F. Borondo
More efficient path-integral estimator for quantum instanton reaction rate calculation
Sandy Yang, Takeshi Yamamoto, William H. Miller
Nonadiabatic MD simulations of IBr(CO2)n photodissociation
Matthew A. Thompson, Jack Barbera, Vladimir Dribinski, Joshua P. Martin, Annette Svendsen, W. Carl Lineberger, Robert Parson
Photoelectron spectroscopic and ab initio theoretical study of planar nitrogen doped aluminum clusters Al3N-, Al4N-, and Al5N-
Boris Averkiev, Alexander I. Boldyrev, Xi Li, Lai-Sheng Wang
Quantum simulations of water dimer IR spectra
Xinchuan Huang, Stuart Carter, Joel M. Bowman
Quasi-classical trajectory study of reaction H + CH4(v3=0,1; j=0) → CH3 + H2 using a new ab initio potential energy surface
Zhen Xie, Joel M. Bowman
Random walk based approach applied to the H8 model: Comparison with coupled cluster levels of theory
Shih-I Lu
Simulations of proton transfer reactions in solution
Jill Zwickl, Julian Tirado-Rives, William L. Jorgensen, John C. Tully
Specific rotation of amino acids: A new look at an old rule
Matthew D. Kundrat, Jochen Autschbach
Success and limits of classical approximations in molecular scattering
Alexandre Faure, Laurent Wiesenfeld, Pierre Valiron
The unrestricted imperfect pairing method
Keith V. Lawler Jr., Martin Head-Gordon
Theoretical study of CHCl3 + OH-(H2O)n → CH(OH)Cl2 +Cl-(H2O)n, n=0-2 reactions
Ming-Kang Tsai, Gregory K Schenter, Bruce C. Garrett
Time correlation functions using the Semiclassical Initial Value Representation
Charulatha Venkataraman, William H. Miller
Towards computational modeling of chromatin: All-atom MD simulations of counterion condensation around DNA
Alex Savelyev, Garegin A. Papoian
Water dynamics near a prototypical hydrophobic amino acid surface: Experiment and theory
Cecile Malardier-Jugroot, Margaret Johnson, Daniela Russo, Teresa Head-Gordon
Calculating overtone energies of alkanes with ONIOM
Blythe M. Ashcraft, Robert L. Swofford
Ehrenfest dynamics of the laser control of molecular reactions
Christine M. Isborn, Xiaosong Li
Kinetics and dynamics of the radical complex mechanism: Application to the ClO+ClO recombination reaction
Jingyao Liu, John R Barker
Frozen-density embedding as an efficient method for modeling solvent effects on molecular properties
Christoph R. Jacob, Johannes Neugebauer, Evert Jan Baerends, Lucas Visscher
OH formation in the reaction of acetyl radical with O2: Ab initio and RRKM reaction mechanism study
Andrea Maranzana, Glauco Tonachini, John R. Barker
Revision of several "key" thermochemical species from the NBS Tables using the Active Thermochemical Tables approach: A NIST-Argonne pilot project
Abel Fernandez, Branko Ruscic, Donald G. Archer, Robert D. Chirico, Michael Frenkel, Joseph W. Magee
Role of polarization in simulations of methane hydrate
Daniel P. Schofield, Hao Jiang, Albert A. DeFusco III, Kenneth D. Jordan
Role of vibrational dynamics in electronic transitions in an intense laser field
Patrick J. Nichols, Mark R. Hoffmann
Surface interactions of graphitic sheets and water: A study of the hydrophobic effect
Estelle M. Huff, Peter Pulay

Previous Session -- Poster Session -- Next Session

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

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