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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
Mavrikakis, M.
, University of Wisconsin - Madison
Co-Chair
Johnson, K.
, University of Pittsburgh
Presentations
03:15 PM
(146a) Status of the ReaxFF Reactive Force Field Method and Applications to Combustion, Catalysis and Material Failure
van Duin, A. C. T.
,
Joshi, K.
,
Kim, S. Y.
,
Russo, M.
03:45 PM
(146b) First-Principles Calculations of the Role of PVP In the Controlled Synthesis of Colloidal Ag Nanostructures
Fichthorn, K.
,
Feng, H.
04:05 PM
(146c) Molecular Model for Reactive Interactions of Water and Carbon Dioxide
Vlcek, L.
,
van Duin, A. C. T.
04:25 PM
(146d) Noble Gases On Metal Surfaces: New Insights On Adsorption Site Preference
Johnson, K.
04:45 PM
(146g) Screening and Design of Additives for Endothermic Fuels From First Principle Reactive Molecular Dynamics
Wang, Q.
,
Hua, X.
,
Cheng, X.
,
Li, J.
,
Li, X.
05:05 PM
(146f) The Role of Van Der Waals Interactions In Predicting the Band Gap of BiI3
Hinojosa, B. B.
,
Nino, J. C.