| PHYS | Wednesday, August 22, 2007 | ||
7:00 PM-9:00 PM BCEC -- Exhibit Hall - B2, Poster | |||
Physical Chemistry Poster Session | |||
| Theory: Electronic Structure, Kinetics, Thermodynamics, Statistical Mechanics | |||
| Organizer: | Gregory A. Voth | ||
| 388 | Design and modeling of n-channel organic semiconductors based on thiazolothiazole and its interface with metals A. T. Yeates, Douglas S. Dudis | ||
| 389 | QM/MM study of vibrational energy relaxation of N-methylacetamide Yong Zhang, John E. Straub | ||
| 390 | Relaxation in a PbSe and a CdSe quantum dots Svetlana V. Kilina, Oleg V. Prezhdo | ||
| 391 | Reliable descriptions of phosphate hydrolysis reactions using QM/MM simulations with proper sampling Yang Yang, Qiang Cui | ||
| 392 | Paper Withdrawn | ||
| 393 | Engineering entropy-driven reactions and networks catalyzed by DNA David Yu Zhang, Andrew J. Turberfield, Bernard Yurke, Erik Winfree | ||
| 394 | Mixtures separation enabled by size matching between bis-onium cations and supramolecular bis-halides in self-assembled crystals Pierangelo Metrangolo, Giuseppe Resnati, Yvan Carcenac, Tullio Pilati | ||
| 395 | Organophosphate functionalized Gd@C82 as MRI contrast agent Chun-Ru Wang | ||
| 396 | Self-assembly of xanthene dyes templated by poly-L-lysine Wei Xia, Amy Ferreira, Valentine Ivanov Vullev | ||
| 397 | The molecular mechanisms surrounding the allosteric activation of the epidermal growth factor receptor tyrosine kinase Andrew Shih, Mark A. Lemmon, Ravi Radhakrishnan | ||
| 398 | 13C NMR chemical shielding: Probing conformational behavior of 222 cryptand in condensed phases Joe W. Su, Ronald R. Burnette | ||
| 399 | A hydration model of multicomponent solutions of electrolytes Costas Panayiotou, Ioannis Tsivintzelis, Costas Tsioptsias, Giorgos Dritsas | ||
| 400 | A self-consistent Hubbard U approach to transition metal chemistry Heather J. Kulik, Matteo Cococcioni, Nicola Marzari | ||
| 401 | Accounting for temperature fluctuations when modeling chemical reactions with KMC Thomas C. Castonguay, Feng Wang | ||
| 402 | Adaptive force matching: A systematic way of generating high quality force fields from QM/MM calculations Omololu Akin-Ojo, Feng Wang | ||
| 403 | Adsorption configurations and dissociative reactions of HN3 molecule on TiO2 anatase (101) surface Jee-Gong Chang, Chuan Chen, Shin-Pon Ju, Ching-Sheng Chang, M. C. Lin, Jian-Ming Lu | ||
| 404 | An exploration of mechanisms for the transformation of 8-oxoguanine to guanidinohydantoin and spiroiminodihydantoin by density functional theory Barbara H. Munk, Cynthia J. Burrows, H. B. Schlegel | ||
| 405 | Application of correlation energy contributions of bonding electron pairs in propane system Weijiang Si, Shuping Zhuo | ||
| 406 | Assessing the role of sequence in the aggregation of human islet amyloid polypeptide Eva K Rivera, John Straub | ||
| 407 | Asymptotic analysis and simulation of coagulation-fragmentation equations Francisco Torrens, Gloria Castellano | ||
| 408 | Benchmark study of bond breaking in hydrocarbons by EOM-SF methods: Methane and ethane examples Anna Golubeva, Anna I. Krylov | ||
| 409 | Benzene dimer interaction energies and solvent distributions for various solvents Sunwoo Kang, Norio Yoshida, Shihai Yan, Fumio Hirata, Jin Yong Lee | ||
| 410 | Beta-hairpin folding with parallel-tempering and metadynamics Giovanni Bussi, Francesco L. Gervasio, Alessandro Laio, Michele Parrinello | ||
| 411 | Calculation of quantum mechanical time correlation functions in liquids via the linearized semiclassical method Francisco X. Vázquez, Eitan Geva | ||
| 412 | Carbon-13 NMR shifts of nonprotonated carbon atoms of aromatic amino acids in peptides and proteins Dushyant Mukkamala, Yong Zhang, Haihong Sun, Feng Cheng, Eric Oldfield | ||
| 413 | Changes in configurational entropy on protein-ligand binding based on multiple molecular dynamics simulations Joslyn Yudenfreund Kravitz, Benjamin J. Killian, Yuan-Ping Pang, Michael K. Gilson | ||
| 414 | Computational modeling of cyanine dyes for bioimaging Jihoon Lumen Lee, Volkan Ediz, Gloria L Silva, Bruce A. Armitage, David J. Yaron | ||
| 415 | Computational scheme for numerically simulating for IR, VCD and 2-D IR photon echo spectra of Ubiquitin in water Jun-Ho Choi, Hochan Lee, Kyung-Koo Lee, Seungsoo Hahn, Minhaeng Cho | ||
| 416 | Computational study of the reactions OH + O « HO2 « H + O2 and H + OH « H2O Stig R. Sellevĺg, Yuri Georgievskii, James A. Miller | ||
| 417 | Computer simulations of nucleophilic reactions solvated by ionic liquids Guilherme M. Arantes, Mauro C. C. Ribeiro | ||
| 418 | Delanauy tessellation of zeolite structures David A. Carr, Iosif Vaisman, Estela Blaisten-Barojas | ||
| 419 | Density functional theory study of the Au (111) surface activation by benzene Camilo Calderon, Feng Wang, Ashleigh E. Baber, E. Charles H. Sykes | ||
| 420 | DFT investigation of the electronic properties of nitrogen-doped TiO2 nanowire Hong Wang, Hao Wang, James.P Lewis | ||
| 421 | Effect of dopant on perovskite proton conduction pathways Leigh S. Foster, Katharyn M. Fletcher, Maria Gomez | ||
| 422 | Effect of the explicit account of atomic polarization on the dynamics of ethylene glycol dimethyl ether (GLYM) in aqueous solutions: Mechanism of the self-assembly in polyethylene-glycol-lipid mixtures Subbotina Yulia, Sergei Noskov | ||
| 423 | Electron pair localization function: Toward a theoretical electrophilicity scale Carlos Amador-Bedolla, Romelia Salomon-Ferrer, Alán Aspuru-Guzik | ||
| 424 | Electron propagator calculations on peptide nucleic acid monomers Rajeev R. Pandey, J. V. Ortiz, Roger K. Lake | ||
| 425 | Electronic structure of reduced and oxidized pyrrole oligomers and polypyrrole chains studied with density functional theory Yafei Dai, Estela Blaisten-Barojas | ||
| 426 | Elucidation of the loosening mechanisms of polycation-DNA complexes induced by polyanions and polyampholytes through Monte Carlo simulations Chwen-Yang Shew | ||
| 427 | Exploring quantum molecular dynamics approaches Yoonjung Huh, Pierre-Nicholas Roy | ||
| 428 | Folding of a computationally redesigned zinc-binding domain Seung-gu Kang, Jia Tang, Feng Gai, Jeffery G. Saven | ||
| 429 | Forcefields for Aβ simulations: TIP4P-Ew and Amber99SB Nicolas Lux Fawzi, Teresa Head-Gordon | ||
| 430 | Franck-Condon analysis of ionization thresholds of C3H Yimin Wang, Bastiaan J. Braams, Joel M. Bowman | ||
| 431 | Hybrid methods for accurate electronic structure calculations Jonathan M. Mullin, Mark S. Gordon, Michael A. Collins | ||
| 432 | Hydrophobic potential of mean force as a solvation function for protein structure prediction Matthew S. Lin, Nicolas Lux Fawzi, Teresa Head-Gordon | ||
| 433 | Improvement of length scaling in the hyperdynamics method Soo Young Kim, Arthur F. Voter | ||
| 434 | Intermolecular interactions of charged protein-ligand complexes in the gas phase: A molecular dynamics study Mikyung Seo, Elena N. Kitova, John S. Klassen, Pierre-Nicholas Roy | ||
| 435 | Investigation of slow preferential solvation dynamics via potential energy landscape theory Crystal N. Nguyen, Richard M. Stratt | ||
| 436 | Isotope selectivity of adsorbents Laura Fernandez, Lindiwe Ndebele, Maria Gomez | ||
| 437 | Kapitza resistance: A non-equilibrium molecular dynamics study John Lyver IV, Estela Blaisten-Barojas | ||
| 438 | Modeling vibronic coherence in the condensed phase Daniel Montemayor, David F. Coker | ||
| 439 | Molecular connection to rubber elasticity Gary G. Hoffman | ||
| 440 | Molecular design of a crystal surface Marija L Mihajlovic, Petar M Mitrasinovic | ||
| 441 | Molecular dynamics calculation of the static dielectric constant of ice Ih Gerrick E Lindberg, Feng Wang | ||
| 442 | Molecular dynamics simulation of argon and propanol scattering off molten NaOH/KOH surfaces Lorena Tribe, Timothy Lloyd, Michael Fox, Ryan Martin | ||
| 443 | Molecular dynamics simulations of cellulose degrading enzymes Yolanda A. Small, James W. Davenport | ||
| 444 | Paper Withdrawn | ||
| 445 | Molecular power spectra from ab initio semiclassical dynamics Michele Ceotto, Sule Atahan, Alán Aspuru-Guzik | ||
| 446 | Molecular solvation in ionic liquids: Restocking the conceptual toolbox Mark N. Kobrak | ||
| 447 | Moving Domain QM/MM method for accurate description of molecular electrostatic potentials in proteins Lochana C. Menikarachchi, Jose A. Gascon | ||
| 448 | NBO analysis of the conformational and energetic properties of the 1:1 benzo-12-crown-4 LiClO4 complex in the gas and crystal phase Ronald R. Burnette, Lingyun Xiao | ||
| 449 | Predictions of hole mobilities in organic nanoscale data storage materials Matthew L. Rossi, Karl Sohlberg | ||
| 450 | Punching holes in density functional theory: Toward a novel nonlocal exchange-correlation functional Leslie Vogt, Ali Najmaie, Carlos Amador-Bedolla, Alán Aspuru-Guzik | ||
| 451 | Quantum dynamics on the quantum computer Ivan Kassal, Alán Aspuru-Guzik | ||
| 452 | Raman spectroscopy of ionic liquids derived from 1-buthyl-3-methyl imidazolium chloride and ZnCl2 or NbCl5 Joel C. Rubim, Melquizedeque B. Alves, Valério C. D. Soares, Vianney O. Santos Jr., Paulo A. Z. Suarez | ||
| 453 | Reaction of ground state carbon atom with diacetylene (HCCCCH) at ultra-low temperatures C. Y. Huang, B. J. Sun, H. H. Kuo, K. T. Chen, H. L. Sun, C. H. Huang, M. F. Tsai, C. H. Kao, Y. S. Wang, L. G. Gao, R. I. Kaiser, A. H. H. Chang | ||
| 454 | Rotation/inversion study of CH3XH2 for group 5A elements [X = N, P, As, Sb] Hae-Won Kim, Daniel Zeroka | ||
| 455 | Separation of overall rotation and internal motion in various Eckart generalized coordinates Florence J. Lin | ||
| 456 | Silicon carbide nanostructures: A tight-binding approach Anthony Patrick, Xiao Dong, Estela Blaisten-Barojas, Anwar Hasmy, Thomas C. Allison | ||
| 457 | Simulated second-quantized time evolution for molecular electronic structure with quantum computers James D. Whitfield, Masoud Mohseni, Alán Aspuru-Guzik | ||
| 458 | Spontaneous self-assembly mechanism of micelle formation Kenny Nguyen, Niny Z. Rao, Preston B. Moore | ||
| 459 | Paper Withdrawn | ||
| 460 | Substituent effects in pi-pi stacking interactions: Performance of new DFT functionals and an experimental probe Steven E. Wheeler, Anne J. McNeil, Timothy M. Swager, K. N. Houk | ||
| 461 | Symmetry-adapted cluster-configuration interaction theoretical study on the (E)- and (Z)-acetaldehyde N,N-dimethylhydrazone in methanol Shih-I Lu | ||
| 462 | Temperature-dependent probabilistic roadmap: Algorithm for calculating variationally optimized conformational transition pathways Haijun Yang, Hao Wu, Dawi Li, Li Han, Shuanghong Huo | ||
| 463 | The hidden radical nature of the acenes Johannes Hachmann, Jonathan J. Dorando, Garnet Kin-Lic Chan | ||
| 464 | The relationship between the ionic structure and viscosity in the room-temperature ionic liquids Hualin Li, Murfat Ibrahim, Ismail Aberemi, Mark N. Kobrak | ||
| 465 | Theoretical characterization of diluted magnetic semiconductors: (Mn, Zn)O and (Co, Zn)O clusters Ekaterina Badaeva, Yong Feng, Daniel R. Gamelin, Xiaosong Li | ||
| 466 | Theoretical studies of the potential energy surface of small biomolecules Daniel P. Schofield, Kenneth D. Jordan, V. Alvin Shubert, Esteban Baquero, Timothy S. Zwier | ||
| 467 | Theoretical study of binding site preference in several [2]rotaxanes Michael Foster, Karl Sohlberg | ||
| 468 | Theoretical study of the formation and destruction of H2D+ via reactions HD + H3+ ↔ H2 + H2D+ Zhen Xie, Joel M. Bowman | ||
| 469 | Thermodynamic characterization of RNA duplexes containing naturally occurring 1x2 nucleotide internal loops Jaya Badhwar, Saradasri R. Karri, Cody K. Cass, Erica L. Wunderlich, Brent M. Znosko | ||
| 470 | To the phonon bottleneck effect in PbSe quantum dots Svetlana V. Kilina, Dmitri S. Kilin, Oleg V. Prezhdo | ||
| 471 | Toward developing an ab initio theory for nuclei in thermodynamics Kin-Yiu Wong | ||
| 472 | Turn structures of a model peptide system: Insights from circular dichroism Kristine L. Carlson, Sara J. Bush, Sarah Vollmer, Kathryn A. Thomasson | ||
| 473 | Ultracold ytterbium atom-ion collisions Peng Zhang, Alexander Dalgarno | ||
| 474 | Use of the solute partitioning model to predict or interpret Hofmeister effects on biopolymer processes Laurel M. Pegram, M. Thomas Record Jr. | ||
| 475 | Vibrational energy flow within the dimeric hemoglobin Scapharca Johnson K Agbo, Gia G Maisuradze, Khatuna Kachlishvili, Brian W Beck, David M. Leitner | ||
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The 234th ACS National Meeting, Boston, MA, August 19-23, 2007