Tuesday, February 28, 2012
2:30PM - 2:42PM
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L6.00001: Trends in CO$_{2}$-MOF Binding from First Principles: Implications for Gas Separations
Joshua Howe, Berend Smit, Jeffrey Neaton
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Tuesday, February 28, 2012
2:42PM - 2:54PM
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L6.00002: Ligand-Assisted Enhancement of CO$_{2}$ Capture in Tunable MOFs: Balancing Electrostatic and van der Waals Interactions
Roberta Poloni, Berend Smit, Jeffrey B. Neaton
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Tuesday, February 28, 2012
2:54PM - 3:06PM
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L6.00003: Simulations of physical adsorption of gases in IRMOFs
Osaro Harriott, Silvina Gatica
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Tuesday, February 28, 2012
3:06PM - 3:42PM
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L6.00004: Graphene Oxide Derived Carbons (GODC); High-Surface Area NanoPorous Materials for Hydrogen Storage and Carbon Capture
Invited Speaker:
Taner Yildirim
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Tuesday, February 28, 2012
3:42PM - 3:54PM
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L6.00005: Isosteric heat of adsorption of CO$_{2}$ in bundles of carbon nanotubes.
Mamadou Mbaye, Sidi Maiga, Silvina Gatica
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Tuesday, February 28, 2012
3:54PM - 4:06PM
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L6.00006: Gas Adsorption and Selectivity in Zeolitic Imidazolate Frameworks from First Principles Calculations
Keith Ray, David Olmsted, Ning He, Yao Houndonougbo, Brian Laird, Mark Asta
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Tuesday, February 28, 2012
4:06PM - 4:18PM
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L6.00007: A theoretical study of the hydrogen-storage potential of (H$_2$)$_4$CH$_4$ in nanotubes and MOFs
Timo Thonhauser, Qi Li
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Tuesday, February 28, 2012
4:18PM - 4:30PM
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L6.00008: The Role of Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
Leslie Leiserowitz, Noa Marom, Robert A. DiStasio, Jr., Viktor Atalla, Sergey Levchenko, Sergey Kapishnikov, James R. Chelikowsky, Alexandre Tkatchenko
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Tuesday, February 28, 2012
4:30PM - 4:42PM
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L6.00009: Interaction of endohedral molecular hydrogen with C$_{60}$: infrared study
Toomas R{\~o}{\~o}m, Min Ge, D. H\"uvonen, U. Nagel, S. Mamone, M.H. Levitt, M. Carravetta, Y. Murata, K. Komatsu, Xuegong Lei, N.J. Turro
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Tuesday, February 28, 2012
4:42PM - 4:54PM
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L6.00010: ABSTRACT HAS BEEN MOVED TO D28.00007
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Tuesday, February 28, 2012
4:54PM - 5:06PM
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L6.00011: The role of dispersion interactions in the formation of near-surface oxygen defects in CeO$_2$(111): Comparing DFT$+U$ with HF/DFT hybrid functionals using plane-waves as a basis set
Joachim Paier, Christopher Penschke, Joachim Sauer
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Tuesday, February 28, 2012
5:06PM - 5:18PM
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L6.00012: Interaction of W(CO)$_6$ with SiO$_2$ Surfaces
Juan Shen, Kaliappan Muthukumar, Harald O. Jeschke, Roser Valenti
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