INORWednesday, 13 September 2006
8:30 AM-12:10 PM Moscone Center -- Room 305, Oral
Computational Chemistry
Organizer:Bernadette T. Donovan-Merkert
Presiding:Frederick P. Arnold Jr.
8:30 AM902Ab initio electronic structure-property-function calculations of Fe8S9(SH)2 as a model for nitrogenase cofactor
Michael R Philpott, R. L. Jaffe, Yoshiyuki Kawazoe
8:50 AM903Basis set dependence and prediction of physicochemical properties of platinum complexes
Khamis Siam, D. Paul Rillema, Wei Huang, Robert Kirgan
9:10 AM904Computational determination of the Tsuji asymmetrical allylation reaction mechanism
John A Keith, Jonas Oxgaard, Brian M. Stoltz, William A. Goddard III
9:30 AM905Size effects in the reaction of gold clusters with small organics
Frederick P. Arnold Jr., David Demers
9:50 AM906Computational studies on uranyl complexes in aqueous solution
Notker Roesch, Florian Schlosser, Sven Krueger, Lyudmila V. Moskaleva, Alexei V. Matveev
10:10 AM Intermission
10:30 AM907Electronic structure calculations of low-band gap inorganic molecular wires using semiempirical methodologies and explicit anions
Geoffrey R. Hutchison, Samuel Flores-Torres, Héctor D. Abruña
10:50 AM908Hybrid density functional study of Mott transition in MnO under pressure
Cristian V. Diaconu, Richard L. Martin, Ionut D. Prodan, Gustavo E. Scuseria
11:10 AM909Simulation of long-range electron transfer in proteins using a combined QM/MM-classical molecular dynamics approach
Jochen Blumberger, Michael L. Klein
11:30 AM910The DFT study of C36, C48N12, and Sc3N@Cn (n = 68 and 80)
Hong Seok Kang
11:50 AM911Water mediated proton shuttles in enzymatic phosphoryl transfers: Phosphatase activity in soluble epoxide hydrolase
Marco De Vivo, Bernd Ensing, Matteo Dal Peraro, Michael L. Klein

Symposium Grid -- Division of Inorganic Chemistry -- Session Listing

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006