2011 Annual Meeting

Session: Combining Weak and Strong Forces: Reactive Forcefields and Van Der Waals Enabled-DFT

Chair

Manos Mavrikakis, University of Wisconsin - Madison

Co-Chair

Karl Johnson, University of Pittsburgh

Presentations

03:15 PM

(146a) Status of the ReaxFF Reactive Force Field Method and Applications to Combustion, Catalysis and Material Failure
Adri C.T. van Duin, Kaushik Joshi, Sung-Yup Kim, Michael Russo

03:45 PM

(146b) First-Principles Calculations of the Role of PVP In the Controlled Synthesis of Colloidal Ag Nanostructures
Kristen Fichthorn, Haijun Feng

04:05 PM

(146c) Molecular Model for Reactive Interactions of Water and Carbon Dioxide
Lukas Vlcek, Adri C.T. van Duin

04:25 PM

(146d) Noble Gases On Metal Surfaces: New Insights On Adsorption Site Preference
Karl Johnson

04:45 PM

(146g) Screening and Design of Additives for Endothermic Fuels From First Principle Reactive Molecular Dynamics
Quan-De Wang, Xiao-Xiao Hua, Xue-Min Cheng, Juan-Qin Li, Xiang-Yuan Li

05:05 PM

(146f) The Role of Van Der Waals Interactions In Predicting the Band Gap of BiI3
Beverly Brooks Hinojosa, Juan C. Nino