PHYS | Wednesday, 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 | ||

422 | A physics-based, coarse-grained model with orientation-dependent hydrogen bond potential for investigating protein foldingEng Hui Yap, Nicolas Lux Fawzi, Teresa Head-Gordon | ||

423 | A tested energy function for protein structure predictionMatthew S. Lin, Teresa Head-Gordon | ||

424 | Accurate calculation of state-to-state tetraatomic reaction cross sections using row-orthonormal hyperspherical coordinatesDesheng Wang, Aron Kuppermann | ||

425 | An ab initio G3-type study of the indene formation pathwaysVadim V. Kislov, Alexander M Mebel | ||

426 | Application of the QM/MM molecular dynamics method to the enzymatic deamination of cytidineToshiaki Matsubara, Misako Aida | ||

427 | Binary collision approximations for the memory function for density fluctuations in equilibrium atomic fluidsJoyce E. Noah, Hans C. Andersen | ||

428 | Collision induced intramolecular vibrational energy redistribution: A classical molecular dynamics studyPhilip J Stimac, John R Barker | ||

429 | Computer simulations of the folding process of apomyoglobinMariangela Dametto, Alfredo E Cardenas | ||

430 | Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cationVadim Mozhayskiy, Anna I. Krylov | ||

431 | Development of an open shell effective fragment potentialDaniel D Kemp, M. S. Gordon | ||

432 | Dynamics of ions on ice surfaceTomoko Ikeda-Fukazawa | ||

433 | Energy flow in a trans-formanilide (TFA)-water complex and the kinetics of water shuttlingJohnson K Agbo, David M. Leitner, T. S. Zwier, Evgeniy M. Myshakin, Kenneth D. Jordan | ||

434 | Excited state dynamics of DNA and RNA basesMichael P Hudock, Benjamin G. Levine, Todd J. Martinez | ||

435 | Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time-dependent density functional theoryMarco Caricato, Benedetta Mennucci, Jacopo Tomasi, Francesca Ingrosso, Roberto Cammi, Stefano Corni, Giovanni Scalmani | ||

436 | Full dimensional potential energy surface and reaction dynamics of singlet C3H2Chao Chen, Bastiaan J. Braams, Joel M. Bowman | ||

437 | Ground state dynamics of vinoxy: Computational and experimental studyD I G Bennett, Laurie J. Butler, H-J. Werner | ||

438 | Group contribution model for estimates of electron correlation energies of linear alkyl alcoholsWeijiang Si | ||

439 | Higher-order Herman-Kluk theoryKenneth G. Kay, Gili Gleisner | ||

440 | Markovian diabatic dynamics near a continuumNeil Shenvi, Hongzhi Cheng, John C. Tully | ||

441 | Molecular dynamics analysis of the LiNC ↔ LiCN reaction in a dense Ar bathP. L. García Müller, R. M. Benito Zafrilla, F. Borondo | ||

442 | More efficient path-integral estimator for quantum instanton reaction rate calculationSandy Yang, Takeshi Yamamoto, William H. Miller | ||

443 | Nonadiabatic MD simulations of IBr^{−}(CO_{2})_{n} photodissociationMatthew A. Thompson, Jack Barbera, Vladimir Dribinski, Joshua P. Martin, Annette Svendsen, W. Carl Lineberger, Robert Parson | ||

444 | Photoelectron spectroscopic and ab initio theoretical study of planar nitrogen doped aluminum clusters Al_{3}N^{-}, Al_{4}N^{-}, and Al_{5}N^{-}Boris Averkiev, Alexander I. Boldyrev, Xi Li, Lai-Sheng Wang | ||

445 | Quantum simulations of water dimer IR spectraXinchuan Huang, Stuart Carter, Joel M. Bowman | ||

446 | Quasi-classical trajectory study of reaction H + CH_{4}(v_{3}=0,1; j=0) → CH_{3 }+ H_{2} using a new ab initio potential energy surfaceZhen Xie, Joel M. Bowman | ||

447 | Random walk based approach applied to the H8 model: Comparison with coupled cluster levels of theoryShih-I Lu | ||

448 | Simulations of proton transfer reactions in solutionJill Zwickl, Julian Tirado-Rives, William L. Jorgensen, John C. Tully | ||

449 | Specific rotation of amino acids: A new look at an old ruleMatthew D. Kundrat, Jochen Autschbach | ||

450 | Success and limits of classical approximations in molecular scatteringAlexandre Faure, Laurent Wiesenfeld, Pierre Valiron | ||

451 | The unrestricted imperfect pairing methodKeith V. Lawler Jr., Martin Head-Gordon | ||

452 | Theoretical study of CHCl_{3 }+ OH^{-}(H2O)_{n} → CH(OH)Cl_{2} +Cl^{-}(H2O)_{n}, n=0-2 reactionsMing-Kang Tsai, Gregory K Schenter, Bruce C. Garrett | ||

453 | Time correlation functions using the Semiclassical Initial Value RepresentationCharulatha Venkataraman, William H. Miller | ||

454 | Towards computational modeling of chromatin: All-atom MD simulations of counterion condensation around DNA Alex Savelyev, Garegin A. Papoian | ||

455 | Water dynamics near a prototypical hydrophobic amino acid surface: Experiment and theoryCecile Malardier-Jugroot, Margaret Johnson, Daniela Russo, Teresa Head-Gordon | ||

456 | Calculating overtone energies of alkanes with ONIOMBlythe M. Ashcraft, Robert L. Swofford | ||

457 | Ehrenfest dynamics of the laser control of molecular reactionsChristine M. Isborn, Xiaosong Li | ||

458 | Kinetics and dynamics of the radical complex mechanism: Application to the ClO+ClO recombination reactionJingyao Liu, John R Barker | ||

459 | Frozen-density embedding as an efficient method for modeling solvent effects on molecular propertiesChristoph R. Jacob, Johannes Neugebauer, Evert Jan Baerends, Lucas Visscher | ||

460 | OH formation in the reaction of acetyl radical with O2: Ab initio and RRKM reaction mechanism studyAndrea Maranzana, Glauco Tonachini, John R. Barker | ||

461 | Revision of several "key" thermochemical species from the NBS Tables using the Active Thermochemical Tables approach: A NIST-Argonne pilot projectAbel Fernandez, Branko Ruscic, Donald G. Archer, Robert D. Chirico, Michael Frenkel, Joseph W. Magee | ||

462 | Role of polarization in simulations of methane hydrateDaniel P. Schofield, Hao Jiang, Albert A. DeFusco III, Kenneth D. Jordan | ||

463 | Role of vibrational dynamics in electronic transitions in an intense laser fieldPatrick J. Nichols, Mark R. Hoffmann | ||

464 | Surface interactions of graphitic sheets and water: A study of the hydrophobic effectEstelle M. Huff, Peter Pulay |

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