| COMP | Sunday, August 22, 2004 | ||
1:30 PM-5:30 PM Pennsylvania Convention Center -- 104A&B, Oral | |||
Computers in Chemistry General | |||
| Quantum Chemistry | |||
| Organizer: | Wendy D. Cornell | ||
| 1:30 PM | 26 | Scalable second-order Moller-Plesset linear R12 method with non-exact HF orbitals Edward F. Valeev, Curtis L. Janssen | |
| 1:50 PM | 27 | Self-consistent relativistic density functional calculations including scalar and spin-orbit effects Juan E. Peralta, Gustavo E. Scuseria | |
| 2:10 PM | 28 | Systematic improvement of approximate density functionals Viktor N. Staroverov, Gustavo E. Scuseria, John P. Perdew, Jianmin Tao, Ernest R. Davidson | |
| 2:30 PM | 29 | Transition metal chemistry: A step toward high accuracy description of structural and energetic properties Angela K. Wilson, Pankaj Sinha, Mohammad A. Omary, Paul S. Bagus | |
| 2:50 PM | 30 | Nth-order derivatives of nuclear attraction integrals (NAIs) and electron repulsion integrals (ERIs) Fredy W. Aquino, Jorge H. Rodriguez | |
| 3:10 PM | 31 | On emerging fields of quantum chemistry at finite temperature Liqiang Wei | |
| 3:30 PM | 32 | Hybrid density functional studies of bulk actinide oxides Ionut D. Prodan, Konstantin N. Kudin, Richard L Martin, Gustavo E. Scuseria | |
| 3:50 PM | 33 | Computational study of the C-H bond dissociation enthalpies and radical reactions with substituted ethylenes and benzenes John K. Merle, Christopher M. Hadad | |
| 4:10 PM | 34 | Correlation energy extrapolation by intrinsic scaling Laimutis Bytautas, Klaus Ruedenberg | |
| 4:30 PM | 35 | Computational estimates of the gas-phase basicities and proton affinities of the six isomers of dihydroxybenzoic acid Faten H. Yassin, Dennis S. Marynick | |
| 4:50 PM | 36 | Activation of the alpha carbon of an alpha,beta-unsaturated carbonyl compound toward nucleophilic attack: An experimental and theoretical study David C. Chatfield, Elzbieta Lewandowska, Ashish Gairola, Cassian D'Cunha, Carlos Alvarez | |
| 5:10 PM | 37 | Ab initio studies of methyl and t-butyl group motions in aromatic molecular solids Xianlong Wang, Peter A. Beckmann, Frank B. Mallory, Michelle M Francl | |
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The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004