| PHYS | Wednesday, April 9, 2008 | ||
7:30 PM-10:00 PM Morial Convention Center -- Hall A, Poster | |||
PHYS Poster Session - General Theory | |||
| Sponsored by: | PHYS | ||
| Organizer: | Laurie J. Butler | ||
| 523 | Impedance studies on polycarbazole bioelectrodes: Evidence of an electrode-side nonlinearity quantifiable by a Hamiltonian quaternion formalism that preserves Kramers-Kronig relations Marc Ovadia, Daniel H. Zavitz, Yobani P. Kayinamura, J. Faye Rubinson | ||
| 524 | A-H bond dissociation energies: Trends across the periodic table and halogen substituent effects Willem-Jan van Zeist, Marcel Swart, F. Matthias Bickelhaupt | ||
| 525 | Ab initio computation of a 6-D LiH + H2 potential energy surface Brian K. Taylor | ||
| 526 | Ab initio modeling of carbohydrates: On the proper selection of computational methods and basis sets Udo Schnupf, J. L. Willett, Wayne B. Bosma, F. A. Momany | ||
| 527 | Ab initio simulation of the 2-D vibrational spectrum of dimanganese decacarbonyl Nicholas K. Preketes, Porscha L. McRobbie, Eitan Geva | ||
| 528 | Aromatic and antiaromatic rings in the same molecule: How do the moieties of the rings affect the bridging CC bonds Daniel B. Lawson, Steve Spaulding | ||
| 529 | Behavior of time step error in quantum Monte Carlo studies of model rigid rotor systems Matthew C. Wilson, R. J. Hinde | ||
| 530 | Benchmark calculations of the heats of formation and electron affinities of transition metal fluorides and hydrides Raluca Craciun, Shenggang Li, David A. Dixon | ||
| 531 | Calculation of the heat capacity of K2 Louis Biolsi | ||
| 532 | Consequences of high-dimensionality on quantum Monte Carlo simulations Brent Magnusson, Robert J. Hinde | ||
| 533 | Determining of strongly interacting spin exchange path and spin lattice of PbCu2(PO4)2 Hyun-Joo Koo | ||
| 534 | Determining the enthalpy of formation of cyclohexadienyl radical and the carbon-hydrogen bond enthalpy of 1,4-cyclohexadiene by the n-homodesmotic reaction model E. Chauncey Garrett III, Angela K. Wilson, Thomas Cundari, Nathan DeYonker | ||
| 535 | Diffusive anomaly of water in aqueous sodium chloride solutions at low temperatures Jun Soo Kim, Arun Yethiraj | ||
| 536 | Dissociation and isomerization of B2Hx on Pt (111) Nichole F. Sullivan, Jianjun Liu, Qingfeng Ge | ||
| 537 | Dual-basis methods: Cation-Π effects in fullerene systems Ryan P. Steele, Robert A. DiStasio Jr., Martin P. Head-Gordon | ||
| 538 | Effect of hydration number on the freezing-point depression equation Martha A. O'Brien, K. W. McLaughlin | ||
| 539 | Evaluation of novel DFT methods for dispersion-like forces in protein-ligand systems Laura R. Hofto, Megan McKenna, Mauricio Cafiero | ||
| 540 | Experimental and theoretical studies of cyclophane-PAH interactions Thandi Buthelezi, Christopher Davies | ||
| 541 | Gold clusters: Convergence of the n-body expansion of the interaction energy Andreas Hermann, Robert P Krawczyk, Matthias Lein, Peter Schwerdtfeger, I P Hamilton, James J P Stewart | ||
| 542 | Improvement of CCSD correlation energies through scaling same-spin and opposite-spin components of the double excitations Edward G. Hohenstein, Tait Takatani, C. David Sherrill | ||
| 543 | Modeling intermolecular interaction: Exchange-repulsion based on localized molecular orbitals Dejun Si, Hui Li | ||
| 544 | Modeling intermolecular interactions: Transferability of electric multipole moments and dipolar polarizabilities of amino acid residues Nandun M. Thellamurege, Hui Li | ||
| 545 | Molecular thermodynamic model of excess volume for binary systems Wangwen Chang, Wangji Yan, Wangfu An Jr., Zhang Peng, Renbao Zeng | ||
| 546 | Oscillatory/excitable boundary in the Belousov-Zhabotinsky reaction: The Showalter-Noyes limit, scaling and universality Harold M Hastings, Richard J. Field, Sabrina G Sobel, Dominick Bongiovi, Brianna Burke, David Miller, Daniel Richford | ||
| 547 | Replica exchange simulations of helical stabilization in the yap1 protein Logan S. Ahlstrom, C. Michael McCallum | ||
| 548 | Rotational quenching of NH3 by collision with He Benhui Yang, P. C. Stancil | ||
| 549 | Simulation of the ErbB-2 transmembrane domain embedded in mixed DMPC-DDPC bilayer Fuchang Yin, James T. Kindt | ||
| 550 | Single particle tracking studies of G protein-coupled receptors James Joseph Drinane, George B Barisas, Deborah A Roess, Shaorui Xu, Amber Wolf, Peter Winter | ||
| 551 | The role of ions in atmospheric nucleation Hyunmi Kim, Samuel J. Keasler, Ricky B. Nellas, Bin Chen | ||
| 552 | Transition state barriers in multidimensional Marcus theory Jill Zwickl, Neil Shenvi, J. R. Schmidt, John Tully | ||
| 553 | Two-electron DFT methods for modeling dispersion interactions Lori M Culberson, Mauricio Cafiero | ||
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008