| COMP | Thursday, August 23, 2007 | ||
1:00 PM-4:10 PM BCEC -- 162A, Oral | |||
Quantum Chemistry | |||
| Organizer: | Adrian E Roitberg | ||
| Presiding: | Gustavo de M. Seabra | ||
| 1:00 PM | 476 | Structural and dynamical properties of hydrogen bonded fluids from first principles molecular dynamics simulations in the isobaric-isothermal ensemble I Feng W. Kuo, Jochen Schmidt, Christopher J. Mundy, Matthew J. McGrath, J. Ilja Siepmann | |
| 1:25 PM | 477 | Complexation of copper (II) ion in aqueous solution: New insight from DFT and cosmo solvation model Vyacheslav S. Bryantsev, Mamadou Diallo, William A Goddard III | |
| 1:50 PM | 478 | Cis-trans isomerization of a small peptidic fragment studied by ab initio and empirical simulation techniques Yves A. Mantz, Davide Branduardi, Glenn Martyna, Michele Parrinello | |
| 2:15 PM | Intermission | ||
| 2:30 PM | 479 | DFT studies of hydrated carbohydrates: DFT molecular dynamics simulations at the B3LYP/6-31+G* level of theory Frank A. Momany, Udo Schnupf, J. L. Willett, Wayne B. Bosma | |
| 2:55 PM | 480 | Structural, electronic and spectroscopic properties of the natural luteolin and apigenin pigments: A DFT/TDDFT investigation Simona Fantacci, Anna Amat, Costanza Miliani, Filippo De Angelis, Antonio Sgamellotti | |
| 3:20 PM | 481 | Tautomer stability and pKa evaluation Zhendong Zhu, Marina Shalaeva, Michael P. Pollastri, Robert V. Stanton | |
| 3:45 PM | 482 | The reaction mechanism for the organocatalytic ring opening polymerization of L-lactide using bifunctional catalysts Hans W. Horn, J. Rice | |
Previous Session -- Quantum Chemistry
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007