SWRM and SERMACS 2010 - ACS Network - American Chemical ...
SWRM and SERMACS 2010 - ACS Network - American Chemical ...
SWRM and SERMACS 2010 - ACS Network - American Chemical ...
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Division of Computers in Chemistry General Papers<br />
Hilton New Orleans Riverside, Chequers Room<br />
O. Acevedo, Organizer, Presiding<br />
2:00 610. Walk-on-spheres Poisson-Boltzmann Equation Solver. R. C. Harris, T. Mackoy,<br />
J. Johnson, N. A. Simonov, M. Mascagni, M. O. Fenley<br />
2:25 611. Important role of noncovalent interaction on bio-nano systems: novel density functional<br />
theory studies. Y. Wang<br />
2:50 612. Role of a CH-pi interaction in enzametic mechanism: Benchmark calculations with BSSE<br />
<strong>and</strong> solvation at the CCSD(T) level. Y. Liu, A. A. Gallo, W. Xu, N. Tzeng, R. Bajpai,<br />
J. Florian<br />
3:15 Intermission<br />
3:30 613. Ab initio computational investigations of substituent effects in the Miyazaki-Newman-<br />
Kwart rearrangement. D. A. Clabo, Jr., A. M. Calhoun<br />
3:55 614. Molecular Modeling of Supported Precious Metal Catalyst for the Reduction of<br />
Automobile Exhaust: A Quantum <strong>Chemical</strong> Molecular Dynamics Study. F. Ahmed,<br />
R. Nagumo, R. Muira, S. Ai, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo,<br />
A. Miyamoto<br />
4:20 615. Simulating <strong>and</strong> modeling the dynamics of reactive colloid aggregation. M. C. Hagy,<br />
S. J. Fitzwater, T. H. Pierce, M. Schure, A. V. Popov, R. Hern<strong>and</strong>ez<br />
110
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