| COMP | Sunday, August 22, 2004 | ||
8:20 AM-12:20 PM Pennsylvania Convention Center -- 104A&B, Oral | |||
Computers in Chemistry General | |||
| Organizer: | Wendy D. Cornell | ||
| 8:20 AM | 7 | Biased torsional mutations and their role in conformational GA Alexander Strizhev, Robert D. Clark, Edmond Abrahamian, Philippa R.N. Wolohan | |
| 8:40 AM | 8 | Application of QM-QSAR method to predict mutagenicity of dental monomer Andrew J. Holder, Lin Ye, Elisabet Kostoryze, Cecil Chappelow, J. D. Eick | |
| 9:00 AM | 9 | On the role of fluorine in intermolecular interactions Sandro Mecozzi | |
| 9:20 AM | 10 | Possible regions of fullerene self-assembly in laser-produced plasma Petar M. Mitrasinovic | |
| 9:40 AM | 11 | Halide ions in a "methyl pocket": Competition between hydrogen bonding and ion-dipole interactions Qadir K. Timerghazin, Tao Nhan Nguyen, Gilles Peslherbe | |
| 10:00 AM | 12 | From philosophy of computational quantum chemistry to philosophy of computational biology Buyong Ma | |
| 10:20 AM | 13 | Integrated web-based grid-computing environment for research and collaboration in computational science and engineering Thanh N. Truong | |
| 10:40 AM | 14 | Theoretical study of atmospherically important complexes of Criegee intermediate with water clusters and its reactions Andrew Ryzhkov, Parisa Ariya | |
| 11:00 AM | 15 | Family 18 chitolectins: Comparison of MGP40 and GP39 Pranav Dalal, Jeffry D. Madura, Nathan N. Aronson Jr. | |
| 11:20 AM | 16 | Chiral recognition by silver: A Q2MM study Elsa Kieken, Olaf Wiest, Paul Helquist, Per Ola Norrby | |
| 11:40 AM | 17 | Nanoscale manipulation of hydrogen storage in NaAlH4: Exploring catalytic surfaces using density functional theory Santanu Chaudhuri, Ping Liu, James T. Muckerman | |
| 12:00 PM | 18 | DFT study of the interactions of antiwear additives with iron and iron oxide Hongmei Wen, Susanne M. Opalka, Clark V. Cooper | |
Computers in Chemistry General -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004