I&ECMonday, 11 September 2006

8:30 AM-11:50 AM Moscone Center -- Room 252/254, Oral
Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division
Organizers:Anthony Cugini
David Sholl
Hongmei Wen
8:30 AMIntroductory Remarks
8:45 AMComputational property prediction using the MedeA software platform
Alexander Mavromaras, Walter Wolf, Mikael Christensen, Erich Wimmer, P. W. Saxe
9:15 AMRational design of high-performance polymers
George B. Fitzgerald, Cikui Liang, Stephen Todd, Gerhard Goldbeck-Wood
9:45 AMUsing first principle approaches for realistic atomic scale simulations
Konstantin N. Kudin
10:15 AMIntermission
10:30 AMCharge transport and actuation in macromolecules by solitons
Ju Li, Xi Lin, Sidney Yip
11:00 AMPolarizable force fields for Monte Carlo and molecular dynamics simulations
Kenneth D. Jordan, Albert A. DeFusco III, Hao Jiang
11:30 AMMolecular dynamics simulations of metal-organic framework-5 and its interactions with water
Jeffery A. Greathouse, Mark D. Allendorf

Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division -- Next Session

Symposium Grid -- Division of Industrial & Engineering Chemistry -- Session Listing

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