COMPMonday, August 17, 2009

1:30 PM-4:40 PM Walter E. Washington Convention Center -- 144A, Oral
Molecular Mechanics
BIG CALCULATIONS for small molecules
Organizer:Emilio Xavier Esposito
Presiding:Xiaohui Cang
1:30 PMPrediction of environmental impact of energetic materials with atomistic computer simulation
Nandhini Sokkalingam, Jeffrey J. Potoff
2:00 PMInvestigating intramolecular hydrogen bonding in aromatic oligoamide foldamers
Jessica Amber Geer, Jayme L. Wildin, Guillermo Moyna, Jhenny Galan, Zhiwei Liu, Vojislava Pophristic
2:30 PMModeling the reactivity of acid amplifiers
Robert L. Brainard, Seth A Kruger, Craig Higgins, Srividya Revuru, Sarah Gibbons, Daniel A. Freedman, Wang Yueh, Todd R. Younkin
3:00 PMIntermission
3:10 PMThermodynamically dominant hydration structures of aqueous ions
Safir Merchant, D. Asthagiri
3:40 PMSolvent-dependent mechanisms for triazolinedione and singlet oxygen ene reactions from QM/MM simulations
Orlando Acevedo
4:10 PMReactive force field modeling of Cu2+ and CuCl+ in aqueous solutions
Obaidur Rahaman, Adri CT. van Duin, Douglas J. Doren

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The 238th ACS National Meeting, Washington, DC, August 16-20, 2009