2014 AIChE Annual Meeting

Session: Computational Catalysis V: Porous, Organic, Homogeneous, and Enzymatic Catalysis

Computational Catalysis V: Porous, Organic, Homogeneous, and Enzymatic Catalysis

Chair

Keith, J., University of Pittsburgh

Co-Chair

McEwen, J. S., Washington State University

Presentations

03:15 PM

(375a) Computational Mechanistic Investigation of the Phillips Polymerization Catalyst
Peters, B., Fong, A., Scott, S. L.

03:35 PM

(375b) Computational Design of Zr and Hf Organometallic Catalysts for Direct Propene Epoxidation Using Molecular Oxygen Oxidant
Yang, B., Manz, T. A.

03:55 PM

(375c) Adsorption of Organonitrogen Compounds on Promoted Molybdenum Sulfide Catalysts: A DFT Study on Nimos and Comos
Rangarajan, S., Mavrikakis, M.

04:15 PM

(375d) Effects of Porphyrin Composition and Axial Ligand on the Kinetics of Di-Olefin Epoxidation Catalyzed By Fe-Porphyrin Complexes: A DFT Study
Yu, Y., Broadbelt, L. J.

04:35 PM

(375e) First Principles Simulation of NO Oxidation on Cu-SSZ-13 Zeolite Catalyst
Anggara, T., Paolucci, C., Schneider, W., Verma, A., Bates, S. A., Parekh, A. A., Delgass, W. N., Ribeiro, F. H.

04:55 PM

(375f) Elucidating the Role of Water in Olefin Epoxidation Catalyzed By Methyltrioxorhenium
Scott, S. L., Goldsmith, B., Hwang, T., Peters, B.

05:15 PM

(375g) Elucidating the Mechanism of Phenol Deoxygenation to Benzene on an Fe Surface: A Detailed Mechanistic Study from First Principles
Hensley, A., Hong, Y., Zhang, R., Sun, J., Wang, Y., McEwen, J. S.