| COMP | Sunday, August 19, 2007 | ||
7:30 PM-9:30 PM BCEC -- Exhibit Hall - B2, Poster | |||
Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday | |||
| Organizers: | Emily A. Carter Mark S. Gordon | ||
| 73 | Conversion of a plant chloroplast to a biological fuel cell: 1. Comparison of electron transfer from reduced ferredoxin to FAD and a gold electrode Stephen P Walch, Jason D Komadina, Fritz B Prinz | ||
| 74 | Exploring conductance switching properties of molecular scale devices: A computational approach Barry D Dunietz, Trilisa Perrine, Alexander Prociuk | ||
| 75 | A bond energy bond order model for electronic energy Sonia Tulyani, George A. Petersson, Phillip R. Westmoreland | ||
| 76 | A new generation of model chemistries based on pair natural orbital extrapolations to the CCSD(T)/CBS limit Michael J. Spescha, Ericka C. Barnes, George A. Petersson | ||
| 77 | Advanced CCBB-MC method for polymer statistics Jiro Sadanobu | ||
| 78 | Application of structure-based pharmacophore screening in ligand docking Deqiang Zhang | ||
| 79 | Bold advances in force fields: The ReaxFF reactive force field Adri CT. van Duin, William A. Goddard III | ||
| 80 | Coherent electron tunneling through 1-D fullerene channels Ga In Lee, Yong Hoon Kim, Jeung Ku Kang | ||
| 81 | Concentration effects in the Wacker process John A Keith, Robert J. Nielsen, Jonas Oxgaard, William A. Goddard III | ||
| 82 | Cyclic saturated hydrocarbons containing planar tetracoordinate carbon atoms Nancy Pérez, Gabriel Merino | ||
| 83 | Defects modifications of ferroelectric PVDF based polymers Qiming Zhang | ||
| 84 | Discovery of new NOx reduction, hydrocarbon SCR catalysts using high throughput technologies Richard J. Blint | ||
| 85 | DNA-dependent RNA polymerases: Common structures of the active sites and possible reaction mechanisms Dennis R. Salahub, Rui Zhu | ||
| 86 | Electron force field simulation of matter at extreme conditions Julius T Su | ||
| 87 | Electronic scaling properties in graphene nanoribbons Haibin Su, Qunxiang Li, Z. F. Wang, QW. Shi, Jin-long Yang | ||
| 88 | High-throughput optical methods for the analysis of chirality Eric V. Anslyn, Shagufta Shabbir | ||
| 89 | Hybrid density functional band structure calculations on the cuprate superconductors Jason K. Perry, Jamil Tahir-Kheli, William A. Goddard III | ||
| 90 | Hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells Seung Soon Jang, William A Goddard III | ||
| 91 | Improved methods for predicting the structure and function of G protein-coupled receptors Ravinder Abrol, William A Goddard III | ||
| 92 | Molecular dynamics simulations of liposomes: From formation to fusion and fission Peter Spijker, Albert J. Markvoort, Koen Pieterse, A. F. Smeijers, Rutger A. van Santen, Peter A. J. Hilbers | ||
| 93 | Molecular dynamics simulations of surfactant protein C mimic in phospholipid bilayers Stephen M. Dutz, Zachary Ramjan, Patrick W. Mobley, Larry M. Gordon, Frans J. Walther, Brian Vovan, Jose M. Hernandez-Juviel, Mark A. Sherman, Alan J. Waring, Shantanu Sharma | ||
| 94 | Molecular-scale understanding and design of low friction and biocompatible surfaces Shaoyi Jiang | ||
| 95 | Multiconfigurational study of tetrasilacyclobutadiene cobalt complex Sarom Sok, Mark S. Gordon | ||
| 96 | Multiscale simulations of block copolymers Jan Andzelm, Frederick L. Beyer, James F. Snyder, Peter W Chung | ||
| 97 | Nature of chemical bonds between glycopeptide antibiotics and bacterial cell walls Jung-Goo Lee, Celeste Sagui, Christopher Roland | ||
| 98 | New assignment of parameters for charge equilibration approach Naofumi Nakayama, Hitoshi Goto | ||
| 99 | Novel adaptive grid for electronic structure calculations Juan I. Rodríguez, David C. Thompson, Paul W. Ayers | ||
| 100 | Oxidation pattern of small silicon oxide clusters Wencai Lu, Q. J. Zang, Z. M. Su, C. Z. Wang, K. M. Ho | ||
| 101 | Palladium mediated activation of molecular oxygen: Pd(0) vs. direct insertion Jason M. Keith, Jonas Oxgaard, William A Goddard III | ||
| 102 | Predictions of thermoelectric materials from atomistic simulations Giulia Galli | ||
| 103 | Predicting the properties of hydrated silica at extreme conditions Kelly E. Anderson, J. Ilja Siepmann, Marc M. Hirschmann | ||
| 104 | Predicting the structure of family A GPCR TM domains Mayako Michino, Jianhan Chen, Charles L. Brooks III | ||
| 105 | Prediction of Raman spectra in novel polyyne@SWNT peapods using dispersion-augmented density-functional-tight-binding Stephan Irle, Henryk A. Witek, Hisanori Shinohara, Keiji Morokuma | ||
| 106 | Protein unfolding free energy surfaces from Jaryznski's equality Nathan Salwen, Ching-Hwa Kiang, Nolan C. Harris | ||
| 107 | QTPIE: A minimal extension of Goddard's QEq model with correct dissociation Jiahao Chen, Todd J. Martínez | ||
| 108 | Quantum chemistry and collisions in planetary atmospheres David L. Huestis | ||
| 109 | Quantum mechanical rapid screening of chemical sensing materials Abhijit V. Shevade, Amy Ryan, Margie Homer, Mario Blanco, William A. Goddard | ||
| 110 | Spin-orbit ab initio study of excited state of CH2ClI cation Joonghan Kim, Hyotcherl Ihee, Yoon Sup Lee | ||
| 111 | Structure-performance relationships for asymmetric carbenes in Pd-catalyzed chiral alcohol oxidations Robert J. Nielsen, William A Goddard III | ||
| 112 | Sulfur K-edge XAS and DFT studies of Fe-S bonds in models and protein active sites: Effects of H-bonds on covalency and redox properties Edward I. Solomon, Abhishek Dey | ||
| 113 | The photoinduced electron transfer on dye-sensitized solar cells: Modified Sakata-Hashimoto-Hiramoto model (MSHH) Osamu Kitao | ||
| 114 | TiO2 photoreduction of CO2 by H2O: A plausible CO2 sequestration model Anthony K. Rappe, Kyle B. Ford | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007