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· COMP Symposium Grid · COMP Session Listing |
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| COMP | Wednesday, March 16, 2005 | ||
Oral | |||
General Oral - Quantum Chemistry | |||
| Organizer: | Wendy D. Cornell | ||
| 287 | Ab initio Studies of methyl and t-butyl group internal rotation in aromatic molecular crystals Xianlong Wang, Frank B. Mallory, Michelle M Francl, Peter A. Beckmann | ||
| 288 | Importance of post-CCSD(T) correlation effects for molecular properties A. Daniel Boese, Mihály Kállay, Juergen Gauss, Jan M.L. Martin | ||
| 289 | New picture of electron transfer Marcus Lundberg, Per Siegbahn | ||
| 290 | Scaling the acidic properties of aluminosilicate and aluminophosphate molecular sieves: A PDFT study Mohamed Elanany, Daniel P. Vercauteren | ||
| 291 | Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30) Steven L Richardson, Tunna Baruah, Michael J Mehl, Mark R Pederson | ||
| 292 | Theoretical studies on the ethylene forming enzyme 1-aminocyclopropane-1-carboxylic acid oxidase Arianna Bassan, Tomasz Borowski, Vladimir Pelmenschikov, Christopher Schofield, Per Siegbahn | ||
| 293 | First principles and tight-binding quantum chemical molecular dynamics approach to vibrationally excited states dynamics of water Ewa Broclawik, Keiko Chiba, Yumiko Sasaki, Abdul Rajjak Shaikh, Qiang Pei, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Kazuyoshi Akutsu, Masahiro Hirota, Masayoshi Kitada, Hajime Hirata, Akira Miyamoto | ||
| 294 | NMR chemical shifts in a DFT QM/MM scheme Daniel Sebastiani | ||
| 295 | DFT study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores Artëm Masunov, Sergei Tretiak, Janice W. Hong, Guillermo C. Bazan | ||
| 296 | Expanding the scope of DFT calculations: Techniques for calculating the A and C terms of magnetic circular dichroism and the excitation energies of molecules with degenerate ground states Michael Seth, Jochen Autschbach, Tom Ziegler | ||
| 297 | GridChem: A computational chemistry grid Sudhakar Pamidighantam | ||
General Oral - Quantum Chemistry -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing