| COMP | Sunday, April 6, 2008 | ||
1:30 PM-4:30 PM Morial Convention Center -- Rm. 337, Oral | |||
Computational Catalysis | |||
| Zeolites and Homogeneous | |||
| Sponsored by: | COMP | ||
| Cosponsored by: | ACS Division of Computers in Chemistry and AIChE CoMSEF (Group 21) and ACSAICHE‡ | ||
| Organizers: | Andrew M. Rappe Suljo Linic | ||
| 1:30 PM | 27 | ACE, a virtual screening tool for asymmetric catalysts Christopher R. Corbeil, Jeremy Schwartzentruber, Nicolas Moitessier | |
| 2:00 PM | 28 | Assessing the performance of density functional theory for metal-salen catalysis John S Sears, C. David Sherrill | |
| 2:30 PM | 29 | Born-Oppenheimer molecular dynamics simulations of enzyme catalysis with ab initio QM/MM methods Yingkai Zhang, Shenglong Wang, Po Hu | |
| 3:00 PM | Intermission | ||
| 3:30 PM | 30 | Dehydrogenation of ammonia-borane catalyzed by N-heterocyclic carbene nickel complexes: A DFT study Xinzheng Yang, Michael B. Hall | |
| 4:00 PM | 31 | Kinetics of oxidation of monosaccharides by protonated N-bromosuccinimide using nano-amount of chloro-complex of Rh(III) as homogeneous catalyst Ashok Kumar Singh, Rashmi Srivastava, Jaya Srivastava, Shalini Srivastava, Priyanka Singh | |
Computational Catalysis -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008