PHYS | Wednesday, 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 | ||

558 | Ab initio calculation and interpretation of vibrational circular dichroism spectroscopy parametersGábor Magyarfalvi, György Tarczay, Peter Pulay | ||

559 | Exciton transfer in organic-semiconductor nanostructuresDmitri S. Kilin, Kiril Tsemekhman, Eduard I. Zenkevich, Svetlana V. Kilina | ||

560 | Assessment of SC-alpha functional for the computation of transition stateYi-Lei Zhao, Thomas C. Allison, Carlos A. Gonzŕlez, Chiao-Yang Hsiao, Manuel Marquez | ||

561 | Computational studies of excitons in carbon nanotubesVolkan Ediz, David J. Yaron | ||

562 | Condensed phase effects on the structural properties of nitrile donor-acceptor complexes: A survey of results from experiment and theoryJames A. Phillips | ||

563 | Dual-basis methods for electronic structure theoryRyan P. Steele, Robert A. DiStasio Jr., Yihan Shao, Jing Kong, Martin P. Head-Gordon | ||

564 | Electronic structure and spectroscopy of carbon trioxide characterized by EOM-CC methodsTimothy D. Kowalczyk, Anna I. Krylov | ||

565 | Exploring excited states' potential energy surfaces and conical intersections in DNA basesEvgeny Epifanovsky, Anna I. Krylov | ||

566 | Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties: Normal mode displacements in internal coordinatesBosiljka Njegic, M. S. Gordon | ||

567 | Gedanken experiment on the dielectric effect: An argument for a dielectric functionE. G. Zoebisch | ||

568 | Hybrid QM/MM study of nitroaldol condensation by mesoporous silica nanosphere catalystsDeborah D. Zorn, Victor S-Y. Lin, Marek Pruski, Mark S. Gordon | ||

569 | Ion current calculations based on kinetic lattice grand canonical Monte Carlo simulations for a cyclic peptide nanotubeHyonseok Hwang, George C. Schatz, Mark A. Ratner | ||

570 | Limitations of representing liquid water properties with pair potentialsMargaret E Johnson, Teresa Head-Gordon, A. A. Louis | ||

571 | Linear polyamantanes: An ab initio and DFT quantum chemical study of bulk propertiesLawrence L. Griffin, Douglas J. Klein, Alexandru T. Balaban | ||

572 | New theory of chemical mimicry: Aluminates and phosphatesAndrew C. Angus | ||

573 | A new physical constant and its applications to chemical energy productionAndrew C. Angus | ||

574 | Phonon-induced relaxation in PbSe quantum dotsSvetlana V. Kilina, Oleg V. Prezhdo | ||

575 | Prediction of high temperature superionic states of HF and H_{2}ONir Goldman, Laurence E. Fried | ||

576 | Quantum chemical studies of a carbon acid catalyst in Friedel-Crafts acylation reactionsKatie R. Mitchell-Koch, Mikhail V. Barybin, Ward H. Thompson | ||

577 | Redox-dependent hydrogen bonding between nitrobenzene and diphenylurea: Density functional theoretical studiesSungu Hwang, Young Suk Cho | ||

578 | Semantic support for chemistry: End-to-end linking from the bench to publicationJeremy G Frey | ||

579 | Si(100): When glycine attacksJonathan M. Mullin, Dorit Shemesh, R. Benny Gerber, M. S. Gordon | ||

580 | Simulation study of the collapse of Langmuir monolayersChristian D. Lorenz, Alex Travesset, David Vaknin, Wei Bu | ||

581 | Suppression of luminescence in single-wall carbon nanotubes: Ab initio molecular dynamics study of exciton relaxationKiril Tsemekhman, Dmitri S. Kilin | ||

582 | Tetrahedral structure or chains for liquid water? Teresa Head-Gordon, Margaret E Johnson | ||

583 | Theory of the statistics of kinetic transitionsIrina Gopich, Attila Szabo | ||

584 | Two simple models for high frequency friction: Exponential vs. gaussian wingsSteven A Adelman | ||

585 | Vibronic interactions and symmetry breaking in the 1,4-benzyne radical anionVitalii Vanovschi, Anna I. Krylov | ||

586 | Adaptive sample space partition method for non-uniform samplingHongzhi Cheng, Natasa Mateljevic, John Tully | ||

587 | Internal cavities, water channels, and water traffic in Cytochrome c OxidaseRyogo Sugitani, Alexei A. Stuchebrukhov | ||

588 | Paper Withdrawn | ||

589 | An efficient procedure for computing redox potentials in QM/MM methodDmitry V. Makhov, Dragan M. Popovic, Alexei A Stuchebrukhov | ||

590 | Assessment and application of the Koopmans' Theorem generalized Mulliken-Hush approachRobert J. Cave, Stephen Edwards, W. Kurlancheek, Elaine K. Hart, J. Andrew Kouzelos | ||

591 | Characterizing the Marcus coordinate in ionic liquids via molecular dynamics simulationMark N. Kobrak | ||

592 | Correlating sequential proton transfer through solvent using Marcus theory Dina Pines, Omar F. Mohammed, Erik T. J. Nibbering, Ehud Pines | ||

593 | Diabatic free energy curves from vertical gap energies: An ab initio molecular dynamics approachJochen Blumberger, Ivano Tavernelli, Michael L. Klein, Michiel Sprik | ||

594 | Electric field effects on steady-state emission spectra of mutant bacterial reaction centers lacking L-side bacteriopheophytinPakorn Kanchanawong, Jessica I. Chuang, Steven G. Boxer | ||

595 | Electron and energy transfer in DNA Photolyase: Structural and mechanistic insights from computer simulationsXuehe Zheng, Alexei A. Stuchebrukhov | ||

596 | Electron transfer in iron oxides and at their surfacesSebastien Kerisit, Kevin M. Rosso | ||

597 | Free energy, volume and entropy of activation for solution-phase electron transfer reactionsSwati R. Manjari, Hyung J. Kim | ||

598 | Accurate computation of fluorescence spectra in solution: A time-dependent DFT study on the excited states of some uracil derivatives in water and acetonitrile solutionRoberto Improta, Vincenzo Barone, Michael Frisch, Giovanni Scalmani, Thomas Gustavsson | ||

599 | Physico-chemical effects influencing the rate of the dissociative electron transfer in polypeptide systemsRoberto Improta | ||

600 | Thermal electron reactions and RRKM theoryEdward C. M. Chen, Edward S. Chen, Mark Sabaugh, Winston Chang |

Previous Session -- Poster Session

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

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