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Proceedings
2011 Annual Meeting
Computational Molecular Science and Engineering Forum
Combining Weak and Strong Forces: Reactive Forcefields and Van Der Waals Enabled-DFT
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
