Draft Final Program · 245th ACS National Meeting, New Orleans, LA ...
Draft Final Program · 245th ACS National Meeting, New Orleans, LA ...
Draft Final Program · 245th ACS National Meeting, New Orleans, LA ...
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<strong>Draft</strong> <strong>Final</strong> <strong>Program</strong> <strong>·</strong> <strong>245th</strong> <strong>ACS</strong> <strong>National</strong> <strong>Meeting</strong>, <strong>New</strong> <strong>Orleans</strong>, <strong>LA</strong> <strong>·</strong> Ca... http://abstracts.acs.org/chem/245nm/mmadmin/index.php?content_name=...<br />
9:25 182. Mixed-conductor supported iron oxide for carbonaceous fuel oxidation and CO2 capture. N. Galinsky, Y.<br />
Huang, A. Shafiefarhood, F. Li<br />
10:05 Intermission.<br />
10:20 183. Theoretical screening of solid sorbents for CO2 capture. Y. Duan, D. C. Sorescu, D. Luebke, B. Morreale, B.<br />
Li, B. Zhang, K. Johnson, K. Zhang, X. S. Li, D. King<br />
10:50 184. Mechanistic understanding of catalytic CO2 activation from first principles theory. Q. Ge<br />
11:15 185. CO2 conversion into organic carbonates using a metallosalen catalyst: <strong>New</strong> insights from DFT analysis. A.<br />
W. Kleij, G. Salassa, F. Castro-Gómez, C. Bo<br />
11:35 186. DFT studies of elementary kinetics of CO2 reduction on Cu electrodes. X. Nie, W. Luo, A. Asthagiri, M. J.<br />
Janik<br />
Morial Convention Center<br />
226<br />
Theory and Simulation in Energy and Fuel Production and Utilization<br />
Q. Ge, Organizer<br />
P. Hu, Organizer, Presiding<br />
8:00 Introductory Remarks.<br />
8:05 187. Semihydrogenated BN sheet: A promising visible-light driven photocatalyst for water splitting. J. Yang<br />
8:45 188. Ab initio simulations of wet and dry interfaces. A. Michaelides<br />
Section D<br />
9:15 189. Electronic and optical properties of metal-organic frameworks with azobenzene derivatives introduced to the<br />
organic linker. A. J. Neukirch, O. V. Prezhdo, J. P. Lewis<br />
9:35 190. Towards an atomistic picture of the active interface in dye sensitized solar cells. J. VandeVondele<br />
10:05 Intermission.<br />
10:15 191. Materials-related aspects of photocatalysis: Insights from quantum simulations. A. Selloni<br />
10:55 192. Modelling hydrogen reduction and hydrodeoxygenation of oxygenates. Y. Zhao, Q. Xu, S. Cheah<br />
11:25 193. How well can we do computational heterogeneous catalysis? A caveat. X. Xu<br />
Morial Convention Center<br />
239<br />
E. V. Murphree Award in Industrial and Engineering Chemistry: Symposium in Honor of Esther S. Takeuchi<br />
Cosponsored by COLL and I&EC<br />
A. Marschilok, Organizer, Presiding<br />
7:50 Introductory Remarks.<br />
Section E<br />
7:55 194. Nanocomposites of Mg2Si for high performance thermoelectric applications. S. M. Kauzlarich, T. Yi, O. Janka,<br />
J. V. Zaikina<br />
8:25 195. Zeolite synthesis and catalysis in petrochemicals. J. C. Bricker, E. P. Boldingh, M. G. Gatter, R. W. Broach, D.<br />
S. Lafyatis, G. J. Lewis, J. G. Moscoso<br />
8:55 196. Approaches to achieving more efficient photovoltaic devices. E. Reichmanis<br />
15 of 61 1/27/2013 5:06 PM
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